LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 0 0) to (4.95442 2.86044 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6059 5.72088 7.00661 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -394.8678 -394.8678 1402.1096 45.12744 45.12744 4116.0738 -394.8678 0 100 -395.20885 -395.20885 -118.05703 9.6980694 9.4608352 -373.33001 -395.20885 0 200 -395.21741 -395.21741 60.876192 69.979476 88.630105 24.018995 -395.21741 0 300 -395.2193 -395.2193 -31.732548 -10.150666 -46.698155 -38.348823 -395.2193 0 400 -395.21954 -395.21954 7.8460923 2.4553235 11.113939 9.9690145 -395.21954 0 500 -395.21974 -395.21974 -2.0964457 -3.2092416 -5.5395132 2.4594178 -395.21974 0 600 -395.21974 -395.21974 0.0031140221 0.0029920435 0.0020816367 0.0042683861 -395.21974 0 700 -395.33242 -395.33242 -96.002124 -1275.1931 -407.64459 1394.8314 -395.33242 0 800 -395.5175 -395.5175 16.008814 272.56748 -164.92487 -59.616175 -395.5175 0 900 -395.55641 -395.55641 319.77613 528.51606 -136.45025 567.26259 -395.55641 0 1000 -395.57437 -395.57437 39.592734 34.077144 68.256985 16.444072 -395.57437 0 1100 -395.59644 -395.59644 -10.16797 120.14726 15.71109 -166.36226 -395.59644 0 1200 -395.60194 -395.60194 -571.58818 -984.59671 -297.00826 -433.15956 -395.60194 0 1300 -395.61199 -395.61199 -12.54876 -5.0751865 -19.694315 -12.876778 -395.61199 0 1400 -395.6126 -395.6126 -85.831289 -57.947867 -91.41868 -108.12732 -395.6126 0 1500 -395.61276 -395.61276 -0.75030274 15.281818 -19.618275 2.0855489 -395.61276 0 1600 -395.61287 -395.61287 -3.9116408 -6.8938949 -6.1643777 1.3233503 -395.61287 0 1700 -395.61291 -395.61291 -0.67275224 -0.86932984 -1.0016845 -0.14724239 -395.61291 0 1800 -395.61295 -395.61295 -0.21896393 -3.9736546 3.2954877 0.021275117 -395.61295 0 1900 -395.61301 -395.61301 0.64027993 3.7628537 1.2451263 -3.0871402 -395.61301 0 2000 -395.61301 -395.61301 -0.045025196 0.026286065 -0.081166243 -0.08019541 -395.61301 0 2100 -395.61301 -395.61301 -0.012558677 -0.031372547 -0.00034376848 -0.0059597157 -395.61301 0 2200 -395.61301 -395.61301 0.0023581993 0.0023941772 0.0038778283 0.00080259232 -395.61301 0 2300 -395.61301 -395.61301 -0.00013937354 3.5842455e-05 -1.2070104e-05 -0.00044189296 -395.61301 0 2400 -395.61301 -395.61301 -0.00014749756 -0.00018173371 -0.00022528872 -3.5470246e-05 -395.61301 0 2500 -395.61301 -395.61301 -0.0003373254 -0.00032717732 -0.00040918291 -0.00027561597 -395.61301 0 2600 -395.61301 -395.61301 -3.1310308e-08 -5.9690886e-06 -7.4191799e-06 1.3294338e-05 -395.61301 0 2700 -395.61301 -395.61301 1.5611029e-07 2.8433075e-07 3.3420921e-09 1.8065803e-07 -395.61301 0 2800 -395.61301 -395.61301 -7.2762566e-09 2.0538293e-08 -1.1230126e-08 -3.1136937e-08 -395.61301 0 2900 -395.61301 -395.61301 1.2870489e-09 4.795897e-09 7.8438193e-10 -1.7191322e-09 -395.61301 0 3000 -395.61301 -395.61301 1.0059385e-09 3.4804329e-10 3.0772645e-09 -4.0749217e-10 -395.61301 0 3062 -395.61301 -395.61301 1.7104992e-09 2.7182843e-09 2.1983352e-09 2.1487825e-10 -395.61301 0 Loop time of 3.9183 on 1 procs for 3062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867796377 -395.613009521 -395.613009521 Force two-norm initial, final = 5.35777 4.2919e-12 Force max component initial, final = 4.93189 3.25489e-12 Final line search alpha, max atom move = 1 3.25489e-12 Iterations, force evaluations = 3062 6117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9594 | 2.9594 | 2.9594 | 0.0 | 75.53 Neigh | 0.54017 | 0.54017 | 0.54017 | 0.0 | 13.79 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 3.30 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2888 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 1070 Dangerous builds = 698 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 : 3062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3062 -395.49628 -395.49628 47.616217 -611.2528 389.56913 364.53232 -395.49628 0 3100 -395.49909 -395.49909 -8.6034766 -4.4088674 -7.5305003 -13.871062 -395.49909 0 3200 -395.49959 -395.49959 -41.575318 -52.11585 -34.238839 -38.371264 -395.49959 0 3300 -395.49966 -395.49966 8.2599949 8.5448921 8.482515 7.7525775 -395.49966 0 3400 -395.4997 -395.4997 -0.26540657 2.9904782 -3.5533 -0.23339788 -395.4997 0 3500 -395.49973 -395.49973 -2.819696 -3.2451142 -2.1470143 -3.0669595 -395.49973 0 3600 -395.49973 -395.49973 -0.26535985 -0.14230575 -0.18703918 -0.46673463 -395.49973 0 3700 -395.49973 -395.49973 -1.2208253 -1.2023668 -0.94685496 -1.5132543 -395.49973 0 3800 -395.49973 -395.49973 -0.071406494 -0.73885326 -0.14221916 0.66685294 -395.49973 0 3900 -395.49973 -395.49973 0.13043725 -0.03107581 0.16106245 0.2613251 -395.49973 0 4000 -395.49973 -395.49973 0.11842263 0.28261555 0.17796289 -0.10531055 -395.49973 0 4100 -395.49973 -395.49973 0.11447709 0.063637499 0.16447411 0.11531967 -395.49973 0 4200 -395.49973 -395.49973 0.011156681 -0.011660534 0.0042704794 0.040860097 -395.49973 0 4300 -395.49973 -395.49973 0.0095506478 0.011104462 0.013170756 0.0043767261 -395.49973 0 4400 -395.49973 -395.49973 0.00084748044 -0.00021475399 0.0061724225 -0.0034152272 -395.49973 0 4500 -395.49973 -395.49973 0.0013346281 0.001855685 0.0010662639 0.0010819355 -395.49973 0 4600 -395.49973 -395.49973 -1.0991919e-06 -9.7793071e-06 8.687379e-06 -2.2056475e-06 -395.49973 0 4700 -395.49973 -395.49973 -4.4618872e-06 -6.3789217e-06 -5.2137233e-06 -1.7930167e-06 -395.49973 0 4800 -395.49973 -395.49973 -6.7765052e-08 -1.7568717e-07 -1.8819137e-07 1.6058339e-07 -395.49973 0 4900 -395.49973 -395.49973 2.2202417e-08 -5.1658256e-08 9.3888587e-09 1.0887665e-07 -395.49973 0 5000 -395.49973 -395.49973 3.6770018e-09 7.4691664e-09 9.2035891e-11 3.4698031e-09 -395.49973 0 5100 -395.49973 -395.49973 8.2379653e-09 9.8861336e-09 7.3687074e-09 7.4590549e-09 -395.49973 0 5200 -395.49973 -395.49973 8.1411258e-10 -3.2350802e-09 1.8023646e-10 5.4971815e-09 -395.49973 0 5300 -395.49973 -395.49973 9.5428666e-09 5.0536062e-09 9.7484525e-09 1.3826541e-08 -395.49973 0 5400 -395.49973 -395.49973 -3.7020762e-09 -4.8171054e-09 -7.3599102e-10 -5.5531321e-09 -395.49973 0 5448 -395.49973 -395.49973 -8.4717411e-10 1.2391911e-09 -1.6011249e-09 -2.1795886e-09 -395.49973 0 Loop time of 2.6626 on 1 procs for 2386 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 = -395.496279519 -395.499729899 -395.499729899 Force two-norm initial, final = 0.976185 3.87561e-12 Force max component initial, final = 0.732689 2.61141e-12 Final line search alpha, max atom move = 1 2.61141e-12 Iterations, force evaluations = 2386 4772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3009 | 2.3009 | 2.3009 | 0.0 | 86.41 Neigh | 0.062223 | 0.062223 | 0.062223 | 0.0 | 2.34 Comm | 0.074761 | 0.074761 | 0.074761 | 0.0 | 2.81 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2242 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 118 Dangerous builds = 70 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5448 -395.49973 -395.49973 -8.6464722e-10 1.247619e-09 -1.597513e-09 -2.2440477e-09 -395.49973 0 5459 -395.49973 -395.49973 2.4262035e-09 2.3089431e-09 2.3833764e-09 2.5862911e-09 -395.49973 0 Loop time of 0.0101221 on 1 procs for 11 steps with 116 atoms 118.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.499729899 -395.499729899 -395.499729899 Force two-norm initial, final = 3.82344e-12 5.07594e-12 Force max component initial, final = 2.69009e-12 3.10036e-12 Final line search alpha, max atom move = 1 3.10036e-12 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0089991 | 0.0089991 | 0.0089991 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 2.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.14 Other | | 0.0008268 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5459 -395.48932 -395.48932 76.281608 31.758881 99.766727 97.319217 -395.48932 0 5500 -395.48944 -395.48944 1.8583459 2.8715691 0.53960195 2.1638667 -395.48944 0 5600 -395.48945 -395.48945 -0.75903037 -2.6159336 0.22759564 0.11124688 -395.48945 0 5700 -395.48945 -395.48945 -0.044863099 -0.0041210921 -0.048249283 -0.082218922 -395.48945 0 5800 -395.48945 -395.48945 -0.017987026 -0.050110189 -0.019802911 0.015952022 -395.48945 0 5900 -395.48945 -395.48945 -3.6805112e-06 7.1420044e-05 -0.00016548368 8.3022099e-05 -395.48945 0 6000 -395.48945 -395.48945 -1.6163682e-07 -1.0411961e-07 -1.0924976e-07 -2.7154108e-07 -395.48945 0 6100 -395.48945 -395.48945 -2.1374431e-08 -3.9491004e-08 6.2773079e-08 -8.7405367e-08 -395.48945 0 6200 -395.48945 -395.48945 -4.1395557e-09 -2.6184949e-09 -2.0971313e-09 -7.7030407e-09 -395.48945 0 6270 -395.48945 -395.48945 7.2818603e-10 3.9713265e-10 9.6649985e-10 8.209256e-10 -395.48945 0 Loop time of 0.848803 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.489322952 -395.489454912 -395.489454912 Force two-norm initial, final = 0.173702 2.14123e-12 Force max component initial, final = 0.119597 1.15863e-12 Final line search alpha, max atom move = 1 1.15863e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73838 | 0.73838 | 0.73838 | 0.0 | 86.99 Neigh | 0.010927 | 0.010927 | 0.010927 | 0.0 | 1.29 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 2.86 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.07426 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 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 : 6270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6270 -395.45841 -395.45841 192.4133 153.56811 182.76803 240.90375 -395.45841 0 6300 -395.45887 -395.45887 7.1037662 -0.41770934 19.091514 2.6374935 -395.45887 0 6400 -395.45891 -395.45891 -0.21519272 -0.491313 -0.055637739 -0.098627409 -395.45891 0 6500 -395.45891 -395.45891 -0.14514379 0.092210475 -0.25805023 -0.26959162 -395.45891 0 6600 -395.45891 -395.45891 -0.071439568 -0.23160405 -0.30638396 0.32366931 -395.45891 0 6700 -395.45891 -395.45891 0.043275861 0.11728416 -0.05624629 0.068789712 -395.45891 0 6800 -395.45891 -395.45891 0.10757345 0.20224741 0.030613866 0.089859066 -395.45891 0 6900 -395.45891 -395.45891 0.011351704 0.015448033 -0.021327631 0.039934708 -395.45891 0 6964 -395.45891 -395.45891 0.01011726 0.044103121 -0.0099910681 -0.0037602746 -395.45891 0 Loop time of 0.754599 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.458411309 -395.458913765 -395.458913765 Force two-norm initial, final = 0.410736 5.64519e-05 Force max component initial, final = 0.288815 5.28859e-05 Final line search alpha, max atom move = 1 5.28859e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64117 | 0.64117 | 0.64117 | 0.0 | 84.97 Neigh | 0.027282 | 0.027282 | 0.027282 | 0.0 | 3.62 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 2.90 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.09 Other | | 0.06343 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 52 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 : 6964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6964 -395.40777 -395.40777 261.80448 198.57938 258.29417 328.53989 -395.40777 0 7000 -395.40863 -395.40863 -65.384633 -75.284734 -66.736483 -54.132682 -395.40863 0 7100 -395.40871 -395.40871 0.10124381 1.8807194 0.52790625 -2.1048942 -395.40871 0 7200 -395.40871 -395.40871 -0.031532325 -0.034450177 -0.056888351 -0.0032584473 -395.40871 0 7300 -395.40871 -395.40871 -0.077079157 -0.036721468 -0.096210911 -0.098305093 -395.40871 0 7400 -395.40871 -395.40871 -1.7004642e-05 7.1963354e-05 -0.00029763903 0.00017466175 -395.40871 0 7500 -395.40871 -395.40871 -1.2462081e-06 -1.1822751e-06 -1.2949487e-06 -1.2614006e-06 -395.40871 0 7600 -395.40871 -395.40871 -8.0445369e-11 -1.2700624e-09 -1.0390906e-09 2.0678169e-09 -395.40871 0 7659 -395.40871 -395.40871 -1.7707062e-09 -2.5919025e-09 -1.4801819e-09 -1.2400342e-09 -395.40871 0 Loop time of 0.779358 on 1 procs for 695 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.407773747 -395.408712891 -395.408712891 Force two-norm initial, final = 0.56072 4.37806e-12 Force max component initial, final = 0.393973 3.10904e-12 Final line search alpha, max atom move = 1 3.10904e-12 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66046 | 0.66046 | 0.66046 | 0.0 | 84.74 Neigh | 0.030895 | 0.030895 | 0.030895 | 0.0 | 3.96 Comm | 0.022334 | 0.022334 | 0.022334 | 0.0 | 2.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.06485 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7659 -395.3423 -395.3423 307.68774 215.19166 290.32363 417.54794 -395.3423 0 7700 -395.34405 -395.34405 -40.779371 -61.400632 -21.875861 -39.06162 -395.34405 0 7800 -395.34413 -395.34413 -0.0432536 0.27772007 -0.047774177 -0.35970669 -395.34413 0 7900 -395.34413 -395.34413 0.3929754 -0.76948728 1.2375469 0.71086659 -395.34413 0 8000 -395.34413 -395.34413 0.12097234 0.04531786 0.20865186 0.1089473 -395.34413 0 8100 -395.34413 -395.34413 -0.014056553 -0.013252575 -0.012563918 -0.016353167 -395.34413 0 8200 -395.34413 -395.34413 -0.0001549674 1.415455e-05 -2.766924e-05 -0.0004513875 -395.34413 0 8300 -395.34413 -395.34413 -8.1410683e-08 8.7357501e-07 6.7738464e-07 -1.7951917e-06 -395.34413 0 8400 -395.34413 -395.34413 -1.1951879e-07 -1.1337852e-07 -1.1279362e-07 -1.3238423e-07 -395.34413 0 8500 -395.34413 -395.34413 3.4836246e-10 1.1484951e-09 1.0914818e-09 -1.1948895e-09 -395.34413 0 8600 -395.34413 -395.34413 -6.1525402e-10 9.7038758e-10 3.8131898e-10 -3.1974686e-09 -395.34413 0 8631 -395.34413 -395.34413 -8.6174525e-10 -1.7706297e-09 -1.2061161e-10 -6.9399445e-10 -395.34413 0 Loop time of 1.06043 on 1 procs for 972 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.342301566 -395.344129722 -395.344129722 Force two-norm initial, final = 0.671825 2.38629e-12 Force max component initial, final = 0.500867 2.12472e-12 Final line search alpha, max atom move = 1 2.12472e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90808 | 0.90808 | 0.90808 | 0.0 | 85.63 Neigh | 0.033665 | 0.033665 | 0.033665 | 0.0 | 3.17 Comm | 0.030212 | 0.030212 | 0.030212 | 0.0 | 2.85 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.09 Other | | 0.08732 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8631 -395.27519 -395.27519 308.98633 208.38986 265.77721 452.79191 -395.27519 0 8700 -395.27761 -395.27761 -32.892834 -33.19891 -27.3797 -38.099892 -395.27761 0 8800 -395.27766 -395.27766 0.033014419 -0.3962074 0.63565284 -0.14040219 -395.27766 0 8900 -395.27766 -395.27766 0.0027051768 0.015687642 -0.0267391 0.019166988 -395.27766 0 9000 -395.27766 -395.27766 -0.00011481239 0.00034767771 0.00039203392 -0.0010841488 -395.27766 0 9100 -395.27766 -395.27766 -1.1187549e-06 -1.3880499e-06 -8.6959895e-07 -1.0986159e-06 -395.27766 0 9200 -395.27766 -395.27766 1.8609639e-08 1.7216215e-08 3.5255526e-08 3.3571765e-09 -395.27766 0 9300 -395.27766 -395.27766 9.4106174e-10 8.4280057e-10 1.1095695e-09 8.7081517e-10 -395.27766 0 9345 -395.27766 -395.27766 -7.2698308e-10 -1.9672569e-09 -2.1635584e-09 1.9498661e-09 -395.27766 0 Loop time of 0.785608 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 = -395.275192488 -395.277660099 -395.277660099 Force two-norm initial, final = 0.689874 4.49007e-12 Force max component initial, final = 0.543362 2.59736e-12 Final line search alpha, max atom move = 1 2.59736e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6607 | 0.6607 | 0.6607 | 0.0 | 84.10 Neigh | 0.038969 | 0.038969 | 0.038969 | 0.0 | 4.96 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 2.89 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.06242 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 85 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 : 9345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9345 -395.21558 -395.21558 213.2157 103.71123 214.43567 321.5002 -395.21558 0 9400 -395.21676 -395.21676 45.422034 47.772811 55.645532 32.84776 -395.21676 0 9500 -395.21684 -395.21684 -0.14316212 -0.1189831 -0.12793551 -0.18256775 -395.21684 0 9600 -395.21684 -395.21684 -0.17431628 -0.39590984 0.043906555 -0.17094557 -395.21684 0 9700 -395.21684 -395.21684 -0.011790798 -0.0092219754 -0.034787925 0.0086375052 -395.21684 0 9800 -395.21684 -395.21684 -0.05085846 -0.04282348 -0.064575923 -0.045175977 -395.21684 0 9900 -395.21684 -395.21684 -0.0080882151 -0.014461414 -0.0052561762 -0.0045470556 -395.21684 0 10000 -395.21684 -395.21684 -0.00061160109 -0.0017227745 -0.00012634627 1.4317508e-05 -395.21684 0 10100 -395.21684 -395.21684 7.0439459e-06 0.00027051914 -7.6682516e-06 -0.00024171905 -395.21684 0 10200 -395.21684 -395.21684 -3.7771104e-09 -1.5663548e-08 -1.9280571e-08 2.3612787e-08 -395.21684 0 10300 -395.21684 -395.21684 -3.4846497e-09 -2.3268452e-09 -4.8644461e-09 -3.2626578e-09 -395.21684 0 10381 -395.21684 -395.21684 6.6042992e-10 4.3661561e-10 9.3422084e-10 6.1045333e-10 -395.21684 0 Loop time of 1.17991 on 1 procs for 1036 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 = -395.215576383 -395.216836115 -395.216836115 Force two-norm initial, final = 0.48821 2.1663e-12 Force max component initial, final = 0.385979 1.12186e-12 Final line search alpha, max atom move = 1 1.12186e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 86.00 Neigh | 0.033177 | 0.033177 | 0.033177 | 0.0 | 2.81 Comm | 0.032774 | 0.032774 | 0.032774 | 0.0 | 2.78 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.08 Other | | 0.09803 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 66 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 : 10381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10381 -395.16547 -395.16547 130.22616 27.898131 144.79035 217.99 -395.16547 0 10400 -395.16593 -395.16593 -26.738293 -12.612099 -41.634487 -25.968294 -395.16593 0 10500 -395.16603 -395.16603 -4.19373 -6.7781415 -6.7908529 0.98780457 -395.16603 0 10600 -395.16604 -395.16604 -0.2578167 -0.30065605 -0.32133144 -0.1514626 -395.16604 0 10700 -395.16604 -395.16604 -0.28028851 -0.24373392 -0.24139677 -0.35573485 -395.16604 0 10800 -395.16604 -395.16604 -0.041098841 -0.012187804 -0.10675243 -0.0043562923 -395.16604 0 10900 -395.16604 -395.16604 0.080858843 0.076140741 0.076105277 0.090330512 -395.16604 0 11000 -395.16604 -395.16604 -0.01353153 0.051033817 0.035764725 -0.12739313 -395.16604 0 11100 -395.16604 -395.16604 -0.0049756529 -0.0117593 -0.006377649 0.0032099904 -395.16604 0 11200 -395.16604 -395.16604 -0.002220339 -0.011075261 -0.009771867 0.014186111 -395.16604 0 11300 -395.16604 -395.16604 -9.2839157e-06 -3.5449271e-06 -1.0516821e-05 -1.3789999e-05 -395.16604 0 11400 -395.16604 -395.16604 -8.3035141e-06 -7.6641719e-06 -6.9843015e-06 -1.0262069e-05 -395.16604 0 11500 -395.16604 -395.16604 9.094493e-08 3.8619639e-08 1.9009081e-07 4.4124339e-08 -395.16604 0 11600 -395.16604 -395.16604 9.2002819e-09 -7.0213459e-09 1.4062987e-08 2.0559204e-08 -395.16604 0 11700 -395.16604 -395.16604 7.1267978e-10 1.0491765e-09 7.2254127e-10 3.6632156e-10 -395.16604 0 11718 -395.16604 -395.16604 -5.7065266e-11 4.7067713e-11 1.6317679e-10 -3.814403e-10 -395.16604 0 Loop time of 1.52403 on 1 procs for 1337 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165474872 -395.166035248 -395.166035248 Force two-norm initial, final = 0.320452 1.06193e-12 Force max component initial, final = 0.261795 4.58104e-13 Final line search alpha, max atom move = 1 4.58104e-13 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3195 | 1.3195 | 1.3195 | 0.0 | 86.58 Neigh | 0.034065 | 0.034065 | 0.034065 | 0.0 | 2.24 Comm | 0.042127 | 0.042127 | 0.042127 | 0.0 | 2.76 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.09 Other | | 0.1266 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 66 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 : 11718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11718 -395.13043 -395.13043 66.076512 -8.2406356 61.926512 144.54366 -395.13043 0 11800 -395.13063 -395.13063 23.706136 17.991715 36.439011 16.687684 -395.13063 0 11900 -395.13064 -395.13064 -0.076853167 -0.68150819 0.54760193 -0.096653234 -395.13064 0 12000 -395.13064 -395.13064 0.0011201456 0.0016638425 0.0027240282 -0.0010274339 -395.13064 0 12100 -395.13064 -395.13064 8.72225e-06 -0.00038066974 0.00048076765 -7.3931156e-05 -395.13064 0 12200 -395.13064 -395.13064 -1.8171531e-09 -4.5186995e-09 -9.0883476e-09 8.1555879e-09 -395.13064 0 12300 -395.13064 -395.13064 1.1387738e-09 1.2923913e-09 4.4192246e-10 1.6820077e-09 -395.13064 0 12309 -395.13064 -395.13064 -7.9773801e-10 -1.1166545e-09 -1.1279226e-09 -1.4863695e-10 -395.13064 0 Loop time of 0.6718 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130426921 -395.130636981 -395.130636981 Force two-norm initial, final = 0.191189 2.07166e-12 Force max component initial, final = 0.173628 1.35503e-12 Final line search alpha, max atom move = 1 1.35503e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58117 | 0.58117 | 0.58117 | 0.0 | 86.51 Neigh | 0.016308 | 0.016308 | 0.016308 | 0.0 | 2.43 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.73 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.08 Other | | 0.05527 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12309 -395.11399 -395.11399 5.6702603 -30.582677 -28.622655 76.216112 -395.11399 0 12400 -395.11403 -395.11403 0.054419395 -0.086587315 0.091253893 0.15859161 -395.11403 0 12500 -395.11403 -395.11403 0.32689222 0.22988287 0.4705069 0.28028688 -395.11403 0 12600 -395.11403 -395.11403 -0.028968012 -0.066184905 0.1476468 -0.16836593 -395.11403 0 12700 -395.11403 -395.11403 0.0034022601 -0.0081876167 0.00049536163 0.017899035 -395.11403 0 12800 -395.11403 -395.11403 0.00055121079 0.00076713546 8.51297e-05 0.00080136721 -395.11403 0 12900 -395.11403 -395.11403 1.3859471e-05 1.0126979e-05 -7.2365933e-07 3.2175093e-05 -395.11403 0 13000 -395.11403 -395.11403 1.7437059e-07 -7.4490477e-07 -2.0779874e-07 1.4758153e-06 -395.11403 0 13100 -395.11403 -395.11403 6.5675601e-09 5.2862658e-09 6.9301957e-09 7.4862188e-09 -395.11403 0 13200 -395.11403 -395.11403 -2.7190933e-09 -4.0121383e-09 -6.9689761e-10 -3.4482438e-09 -395.11403 0 13232 -395.11403 -395.11403 1.3453002e-09 2.32349e-09 -1.4181075e-09 3.1305181e-09 -395.11403 0 Loop time of 1.04212 on 1 procs for 923 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113990021 -395.114033084 -395.114033084 Force two-norm initial, final = 0.105107 5.35567e-12 Force max component initial, final = 0.0915637 3.76055e-12 Final line search alpha, max atom move = 1 3.76055e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91623 | 0.91623 | 0.91623 | 0.0 | 87.92 Neigh | 0.010127 | 0.010127 | 0.010127 | 0.0 | 0.97 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 2.67 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.08 Other | | 0.08687 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13232 -395.11618 -395.11618 -61.370794 -63.005571 -119.86578 -1.24103 -395.11618 0 13300 -395.11628 -395.11628 -0.26784947 -0.75408237 0.64606068 -0.69552672 -395.11628 0 13400 -395.11628 -395.11628 0.8963717 0.87575681 0.99439036 0.81896792 -395.11628 0 13500 -395.11628 -395.11628 0.068516691 0.052034039 0.12423835 0.029277679 -395.11628 0 13600 -395.11628 -395.11628 -0.001920262 -0.00099287944 0.0012483512 -0.0060162579 -395.11628 0 13700 -395.11628 -395.11628 0.00023280084 0.00024002385 0.00019671603 0.00026166263 -395.11628 0 13800 -395.11628 -395.11628 1.8373991e-07 1.2551959e-06 -5.2283318e-06 4.5243557e-06 -395.11628 0 13900 -395.11628 -395.11628 -5.1431484e-09 -6.5077103e-09 -2.1770059e-09 -6.7447291e-09 -395.11628 0 14000 -395.11628 -395.11628 2.7347972e-09 4.8578165e-09 1.6217677e-10 3.1843983e-09 -395.11628 0 14045 -395.11628 -395.11628 -4.6841232e-09 -9.539958e-10 -6.2186101e-09 -6.8797636e-09 -395.11628 0 Loop time of 0.907334 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116181066 -395.116282741 -395.116282741 Force two-norm initial, final = 0.165406 1.12384e-11 Force max component initial, final = 0.144006 8.26398e-12 Final line search alpha, max atom move = 1 8.26398e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80438 | 0.80438 | 0.80438 | 0.0 | 88.65 Neigh | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.30 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 2.62 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.09 Other | | 0.07548 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 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 : 14045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14045 -395.13392 -395.13392 -142.16444 -124.26031 -201.85986 -100.37314 -395.13392 0 14100 -395.13439 -395.13439 2.6267934 -2.725195 8.3430338 2.2625413 -395.13439 0 14200 -395.1344 -395.1344 0.94819727 1.167622 1.6224875 0.054482389 -395.1344 0 14300 -395.1344 -395.1344 0.57667057 0.51670128 0.40950699 0.80380345 -395.1344 0 14400 -395.1344 -395.1344 0.020164143 -0.14599471 0.093910787 0.11257636 -395.1344 0 14500 -395.1344 -395.1344 0.026881282 0.069083676 -0.010598524 0.022158694 -395.1344 0 14600 -395.1344 -395.1344 -0.011442485 -0.013226489 -0.0042283712 -0.016872595 -395.1344 0 14700 -395.1344 -395.1344 5.9135848e-06 7.3630949e-06 -0.00010201626 0.00011239392 -395.1344 0 14796 -395.1344 -395.1344 -2.2339419e-08 2.6455919e-07 1.3571658e-07 -4.6729403e-07 -395.1344 0 Loop time of 0.842886 on 1 procs for 751 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133915205 -395.134399938 -395.134399938 Force two-norm initial, final = 0.314875 1.25846e-09 Force max component initial, final = 0.242487 5.61224e-10 Final line search alpha, max atom move = 1 5.61224e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73623 | 0.73623 | 0.73623 | 0.0 | 87.35 Neigh | 0.015533 | 0.015533 | 0.015533 | 0.0 | 1.84 Comm | 0.022516 | 0.022516 | 0.022516 | 0.0 | 2.67 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.06776 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 14796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14796 -395.16298 -395.16298 -238.03271 -219.72247 -262.38369 -231.99198 -395.16298 0 14800 -395.16352 -395.16352 32.88788 -300.11972 414.58639 -15.80303 -395.16352 0 14900 -395.16441 -395.16441 0.78410126 1.6578167 0.68697924 0.0075078186 -395.16441 0 15000 -395.16443 -395.16443 3.1971287 -0.4839787 8.3002503 1.7751146 -395.16443 0 15100 -395.16443 -395.16443 -0.017403648 0.0033110486 -0.017471209 -0.038050784 -395.16443 0 15200 -395.16443 -395.16443 0.0048002598 0.0045018087 0.0049016905 0.0049972801 -395.16443 0 15300 -395.16443 -395.16443 6.7239297e-05 -7.9409444e-05 -1.9061074e-05 0.00030018841 -395.16443 0 15334 -395.16443 -395.16443 0.00080116785 0.00066760872 0.00084040992 0.00089548492 -395.16443 0 Loop time of 0.641199 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162976423 -395.164431288 -395.164431288 Force two-norm initial, final = 0.506106 1.68217e-06 Force max component initial, final = 0.315114 1.07518e-06 Final line search alpha, max atom move = 1 1.07518e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 84.01 Neigh | 0.03249 | 0.03249 | 0.03249 | 0.0 | 5.07 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.89 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.07 Other | | 0.05094 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 60 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 : 15334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15334 -395.2007 -395.2007 -295.32958 -275.07795 -288.68171 -322.22908 -395.2007 0 15400 -395.20271 -395.20271 1.069835 1.3168078 0.68570993 1.2069874 -395.20271 0 15500 -395.20276 -395.20276 -1.8601035 -0.61360484 -2.550037 -2.4166686 -395.20276 0 15600 -395.20276 -395.20276 -0.21936499 -0.28034805 0.051371572 -0.42911849 -395.20276 0 15700 -395.20276 -395.20276 -0.055459678 0.039215747 -8.1952889e-05 -0.20551283 -395.20276 0 15800 -395.20276 -395.20276 0.10605147 0.047336544 0.10543554 0.16538232 -395.20276 0 15900 -395.20276 -395.20276 0.18394751 0.10811034 0.12832327 0.31540892 -395.20276 0 16000 -395.20276 -395.20276 0.021380024 0.011240176 0.035262107 0.017637789 -395.20276 0 16100 -395.20276 -395.20276 4.1652999e-05 -0.00085078949 0.00039825983 0.00057748866 -395.20276 0 16200 -395.20276 -395.20276 -0.00031168357 -0.00023572075 0.00012515592 -0.00082448587 -395.20276 0 16300 -395.20276 -395.20276 1.4120356e-07 2.7099295e-06 1.1244512e-05 -1.3530831e-05 -395.20276 0 16400 -395.20276 -395.20276 1.375461e-08 1.1321668e-07 7.4843149e-08 -1.46796e-07 -395.20276 0 16500 -395.20276 -395.20276 -7.9241296e-09 1.4461137e-08 -2.032996e-08 -1.7903566e-08 -395.20276 0 16531 -395.20276 -395.20276 1.6364433e-09 2.8876436e-09 2.5233032e-09 -5.0161692e-10 -395.20276 0 Loop time of 1.3535 on 1 procs for 1197 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 = -395.20069861 -395.202756692 -395.202756692 Force two-norm initial, final = 0.627214 6.18898e-12 Force max component initial, final = 0.386829 3.46552e-12 Final line search alpha, max atom move = 1 3.46552e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 86.56 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 2.53 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 2.73 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.08 Other | | 0.1093 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 16531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16531 -395.23806 -395.23806 -224.97486 -185.59599 -266.89003 -222.43854 -395.23806 0 16600 -395.23889 -395.23889 -1.3002284 1.9635383 -4.8700058 -0.99421782 -395.23889 0 16700 -395.23891 -395.23891 0.70430702 0.13008087 -0.3894772 2.3723174 -395.23891 0 16800 -395.23891 -395.23891 0.37037477 -0.28504279 0.37079422 1.0253729 -395.23891 0 16900 -395.23891 -395.23891 -0.20499994 0.5955029 -0.16472569 -1.045777 -395.23891 0 17000 -395.23891 -395.23891 -0.00090509097 0.0027530873 3.3941762e-05 -0.005502302 -395.23891 0 17100 -395.23891 -395.23891 -5.6194809e-05 -6.1151869e-05 -9.5022509e-05 -1.2410047e-05 -395.23891 0 17121 -395.23891 -395.23891 0.00019696064 0.00021907295 0.00014000744 0.00023180154 -395.23891 0 Loop time of 0.721508 on 1 procs for 590 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 = -395.238061329 -395.238909913 -395.238909913 Force two-norm initial, final = 0.479383 4.18555e-07 Force max component initial, final = 0.320248 2.78085e-07 Final line search alpha, max atom move = 1 2.78085e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60974 | 0.60974 | 0.60974 | 0.0 | 84.51 Neigh | 0.033092 | 0.033092 | 0.033092 | 0.0 | 4.59 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 2.79 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.08 Other | | 0.05782 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17121 -395.26365 -395.26365 -146.90431 -102.07618 -205.67341 -132.96334 -395.26365 0 17200 -395.26394 -395.26394 1.0017389 4.6588273 -5.4601732 3.8065627 -395.26394 0 17300 -395.26394 -395.26394 -0.58376887 -0.52047783 -0.37840968 -0.85241911 -395.26394 0 17400 -395.26394 -395.26394 0.23960221 0.97060588 0.3117412 -0.56354047 -395.26394 0 17500 -395.26394 -395.26394 1.5590987 1.5313772 1.5895426 1.5563762 -395.26394 0 17600 -395.26394 -395.26394 0.005307366 -0.024301397 0.01606988 0.024153615 -395.26394 0 17700 -395.26394 -395.26394 -0.071206738 -0.055868015 -0.098126705 -0.059625495 -395.26394 0 17800 -395.26394 -395.26394 -0.0044940537 -0.047424687 0.085419186 -0.05147666 -395.26394 0 17900 -395.26394 -395.26394 0.00013399444 -0.00092470879 0.0028013429 -0.0014746508 -395.26394 0 18000 -395.26394 -395.26394 8.8757449e-08 -3.9754296e-09 6.4949306e-07 -3.7924528e-07 -395.26394 0 18100 -395.26394 -395.26394 -4.4064381e-08 3.8918899e-08 -1.6174189e-07 -9.370148e-09 -395.26394 0 18200 -395.26394 -395.26394 3.0607864e-10 3.9647857e-09 -2.741284e-09 -3.0526577e-10 -395.26394 0 18241 -395.26394 -395.26394 4.983624e-10 1.6348742e-12 9.637415e-10 5.2971082e-10 -395.26394 0 Loop time of 1.26754 on 1 procs for 1120 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 = -395.263646874 -395.263937666 -395.263937666 Force two-norm initial, final = 0.32145 1.6645e-12 Force max component initial, final = 0.246713 1.15598e-12 Final line search alpha, max atom move = 1 1.15598e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 87.97 Neigh | 0.014917 | 0.014917 | 0.014917 | 0.0 | 1.18 Comm | 0.033351 | 0.033351 | 0.033351 | 0.0 | 2.63 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.09 Other | | 0.1029 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 18241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18241 -395.2754 -395.2754 -78.696309 -18.298781 -144.61631 -73.173837 -395.2754 0 18300 -395.2755 -395.2755 2.0543805 3.2429229 1.9462935 0.97392523 -395.2755 0 18400 -395.2755 -395.2755 -0.20200562 -0.77838384 -0.343237 0.51560398 -395.2755 0 18500 -395.2755 -395.2755 -0.028321105 -0.013300693 -0.062602972 -0.0090596506 -395.2755 0 18600 -395.2755 -395.2755 -0.0041399694 -0.0055226943 -0.0028973714 -0.0039998425 -395.2755 0 18700 -395.2755 -395.2755 2.6302927e-07 2.0154073e-07 3.3545229e-07 2.5209479e-07 -395.2755 0 18800 -395.2755 -395.2755 -4.8542169e-09 -6.4802719e-09 -4.370542e-09 -3.7118369e-09 -395.2755 0 18849 -395.2755 -395.2755 -8.94266e-10 1.6677759e-09 -2.9187695e-09 -1.4318045e-09 -395.2755 0 Loop time of 0.700792 on 1 procs for 608 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.275401306 -395.275501185 -395.275501185 Force two-norm initial, final = 0.19719 5.28194e-12 Force max component initial, final = 0.173435 3.50052e-12 Final line search alpha, max atom move = 1 3.50052e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6185 | 0.6185 | 0.6185 | 0.0 | 88.26 Neigh | 0.005002 | 0.005002 | 0.005002 | 0.0 | 0.71 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.60 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.09 Other | | 0.05833 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 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 : 18849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18849 -395.27302 -395.27302 21.728765 122.38836 -82.221132 25.019066 -395.27302 0 18900 -395.27307 -395.27307 5.5451819 7.7333431 5.7525584 3.1496443 -395.27307 0 19000 -395.27307 -395.27307 0.35451886 0.84292736 1.4396074 -1.2189782 -395.27307 0 19100 -395.27307 -395.27307 -0.062358317 -0.41964361 -0.57282718 0.80539584 -395.27307 0 19200 -395.27307 -395.27307 0.052586023 0.051591201 0.051336884 0.054829984 -395.27307 0 19300 -395.27307 -395.27307 -0.037094773 -0.028005652 -0.041797363 -0.041481303 -395.27307 0 19400 -395.27307 -395.27307 -0.0025292438 -0.0052959467 -0.0090328797 0.0067410949 -395.27307 0 19500 -395.27307 -395.27307 -0.00044743401 0.00026650851 -0.0004587136 -0.001150097 -395.27307 0 19600 -395.27307 -395.27307 6.6001614e-07 -1.3725529e-05 4.4002144e-05 -2.8296567e-05 -395.27307 0 19700 -395.27307 -395.27307 -3.4381716e-10 4.6858599e-09 -9.4245342e-10 -4.7748579e-09 -395.27307 0 19800 -395.27307 -395.27307 3.4517131e-10 -5.5951309e-09 4.2864068e-09 2.3442381e-09 -395.27307 0 19855 -395.27307 -395.27307 -1.1290695e-09 -1.938974e-09 -2.2447666e-10 -1.2237577e-09 -395.27307 0 Loop time of 1.15817 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273016503 -395.273068356 -395.273068356 Force two-norm initial, final = 0.17994 4.5552e-12 Force max component initial, final = 0.146761 2.32476e-12 Final line search alpha, max atom move = 1 2.32476e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.024 | 1.024 | 1.024 | 0.0 | 88.42 Neigh | 0.0077419 | 0.0077419 | 0.0077419 | 0.0 | 0.67 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.61 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.08 Other | | 0.09502 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 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 : 19855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19855 -395.2547 -395.2547 148.33691 293.4626 -25.157502 176.70563 -395.2547 0 19900 -395.2552 -395.2552 -21.751192 -26.324801 -42.414613 3.4858402 -395.2552 0 20000 -395.25523 -395.25523 5.1408625 8.9398859 3.6599099 2.8227917 -395.25523 0 20100 -395.25523 -395.25523 -0.027133035 -0.022225746 -0.038016339 -0.021157021 -395.25523 0 20118 -395.25523 -395.25523 -0.028538823 -0.016597817 -0.045679371 -0.02333928 -395.25523 0 Loop time of 0.313742 on 1 procs for 263 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 = -395.254700904 -395.255234114 -395.255234114 Force two-norm initial, final = 0.416593 0.000100847 Force max component initial, final = 0.351914 5.48006e-05 Final line search alpha, max atom move = 1 5.48006e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25683 | 0.25683 | 0.25683 | 0.0 | 81.86 Neigh | 0.024111 | 0.024111 | 0.024111 | 0.0 | 7.68 Comm | 0.0091789 | 0.0091789 | 0.0091789 | 0.0 | 2.93 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.08 Other | | 0.02333 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 20118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20118 -395.21766 -395.21766 277.44662 464.20071 23.2588 344.88034 -395.21766 0 20200 -395.21936 -395.21936 -50.692276 -39.156979 -56.803458 -56.116392 -395.21936 0 20300 -395.21938 -395.21938 -0.088198229 0.0017671642 -0.13294083 -0.13342102 -395.21938 0 20400 -395.21938 -395.21938 0.66987153 0.3483547 1.1580171 0.50324284 -395.21938 0 20500 -395.21938 -395.21938 -0.018948627 -0.19204875 0.45686416 -0.32166129 -395.21938 0 20600 -395.21938 -395.21938 -0.00044543569 -0.00042272756 0.0028623657 -0.0037759452 -395.21938 0 20613 -395.21938 -395.21938 0.001731924 0.0028517028 0.0018132827 0.00053078652 -395.21938 0 Loop time of 0.586548 on 1 procs for 495 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 = -395.217658357 -395.219381902 -395.219381902 Force two-norm initial, final = 0.704636 4.45372e-06 Force max component initial, final = 0.556777 3.42028e-06 Final line search alpha, max atom move = 1 3.42028e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49663 | 0.49663 | 0.49663 | 0.0 | 84.67 Neigh | 0.027341 | 0.027341 | 0.027341 | 0.0 | 4.66 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 2.76 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.08 Other | | 0.04578 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 57 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 : 20613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20613 -395.16188 -395.16188 328.45538 485.10483 51.8991 448.3622 -395.16188 0 20700 -395.16469 -395.16469 10.524734 22.091186 25.25548 -15.772463 -395.16469 0 20800 -395.16472 -395.16472 0.015030123 -0.1300024 0.28876433 -0.11367156 -395.16472 0 20900 -395.16473 -395.16473 0.097403076 -0.048894349 0.14092718 0.20017639 -395.16473 0 21000 -395.16473 -395.16473 -0.1059078 -0.55060309 0.33434682 -0.10146714 -395.16473 0 21100 -395.16473 -395.16473 -0.0090067415 -0.11980791 0.045894836 0.046892846 -395.16473 0 21200 -395.16473 -395.16473 -0.00044043132 -0.00050574258 -0.00043415957 -0.00038139181 -395.16473 0 21300 -395.16473 -395.16473 -1.1608375e-07 -4.4377298e-07 -8.0715493e-07 9.0267668e-07 -395.16473 0 21400 -395.16473 -395.16473 -1.1010653e-07 -9.2009604e-08 -1.6489276e-07 -7.3417235e-08 -395.16473 0 21457 -395.16473 -395.16473 4.5614265e-08 2.6655648e-08 3.4673595e-08 7.551355e-08 -395.16473 0 Loop time of 1.02638 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161875781 -395.164725375 -395.164725375 Force two-norm initial, final = 0.811026 1.08319e-10 Force max component initial, final = 0.582067 9.06232e-11 Final line search alpha, max atom move = 1 9.06232e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86306 | 0.86306 | 0.86306 | 0.0 | 84.09 Neigh | 0.052235 | 0.052235 | 0.052235 | 0.0 | 5.09 Comm | 0.028938 | 0.028938 | 0.028938 | 0.0 | 2.82 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.09 Other | | 0.08108 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21457 -395.09263 -395.09263 307.32764 337.61482 77.77853 506.58957 -395.09263 0 21500 -395.09659 -395.09659 -5.4665175 -5.573028 -7.2181669 -3.6083574 -395.09659 0 21600 -395.0968 -395.0968 2.5236373 5.6603904 -1.8560972 3.7666186 -395.0968 0 21700 -395.09682 -395.09682 -0.77234551 -1.6660637 -0.61875475 -0.032218062 -395.09682 0 21800 -395.09682 -395.09682 -0.71138403 -0.37913866 -0.57571965 -1.1792938 -395.09682 0 21900 -395.09682 -395.09682 0.024816991 0.027928514 0.030676142 0.015846317 -395.09682 0 21918 -395.09682 -395.09682 0.010214206 0.036483853 -0.016322873 0.010481638 -395.09682 0 Loop time of 0.581256 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092627197 -395.096821058 -395.096821058 Force two-norm initial, final = 0.760112 6.00099e-05 Force max component initial, final = 0.608119 4.38093e-05 Final line search alpha, max atom move = 1 4.38093e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47879 | 0.47879 | 0.47879 | 0.0 | 82.37 Neigh | 0.040167 | 0.040167 | 0.040167 | 0.0 | 6.91 Comm | 0.016745 | 0.016745 | 0.016745 | 0.0 | 2.88 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.09 Other | | 0.04495 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24136 ave 24136 max 24136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24136 Ave neighs/atom = 208.069 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21918 -395.02114 -395.02114 283.32152 140.59021 127.65135 581.723 -395.02114 0 22000 -395.02795 -395.02795 -7.6511493 -4.5959806 -9.5230037 -8.8344636 -395.02795 0 22100 -395.02814 -395.02814 -7.5691342 -12.081657 -16.491535 5.86579 -395.02814 0 22200 -395.02816 -395.02816 0.96626422 0.41095759 0.58790351 1.8999316 -395.02816 0 22300 -395.02816 -395.02816 0.17470423 -0.72502333 0.2289109 1.0202251 -395.02816 0 22400 -395.02816 -395.02816 0.00021815585 0.00017606608 0.00031093511 0.00016746637 -395.02816 0 22500 -395.02816 -395.02816 -1.3798291e-06 -1.3410612e-06 -1.3198704e-06 -1.4785558e-06 -395.02816 0 22600 -395.02816 -395.02816 -6.53871e-09 -8.2244258e-09 -6.8386735e-09 -4.5530307e-09 -395.02816 0 22700 -395.02816 -395.02816 -9.3403844e-09 -1.2109045e-08 -1.1628429e-08 -4.2836789e-09 -395.02816 0 22790 -395.02816 -395.02816 1.4759203e-09 1.138316e-09 1.9910253e-09 1.2984195e-09 -395.02816 0 Loop time of 1.04919 on 1 procs for 872 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.021144966 -395.028156165 -395.028156165 Force two-norm initial, final = 0.767485 3.81215e-12 Force max component initial, final = 0.698656 2.39258e-12 Final line search alpha, max atom move = 1 2.39258e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87552 | 0.87552 | 0.87552 | 0.0 | 83.45 Neigh | 0.061316 | 0.061316 | 0.061316 | 0.0 | 5.84 Comm | 0.029549 | 0.029549 | 0.029549 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.08178 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24104 ave 24104 max 24104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24104 Ave neighs/atom = 207.793 Neighbor list builds = 126 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 : 22790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22790 -394.96005 -394.96005 163.43341 -102.48998 132.69038 460.09984 -394.96005 0 22800 -394.96357 -394.96357 5.1630875 -92.238623 108.29997 -0.57208453 -394.96357 0 22900 -394.96488 -394.96488 2.8150027 1.8283282 -0.14469275 6.7613727 -394.96488 0 23000 -394.96492 -394.96492 0.3532753 -2.6695899 5.27 -1.5405842 -394.96492 0 23100 -394.96493 -394.96493 0.04221909 0.13574938 0.048901912 -0.057994019 -394.96493 0 23200 -394.96493 -394.96493 0.0039285142 0.0064166936 0.013449466 -0.0080806164 -394.96493 0 23300 -394.96493 -394.96493 0.00025833082 0.00023350589 0.00044406206 9.7424492e-05 -394.96493 0 23400 -394.96493 -394.96493 2.682781e-06 1.8451982e-06 4.0614961e-06 2.1416489e-06 -394.96493 0 23500 -394.96493 -394.96493 3.5027198e-08 -3.3349865e-07 1.6732158e-07 2.7125866e-07 -394.96493 0 23544 -394.96493 -394.96493 1.3851636e-08 1.557236e-08 1.2701639e-08 1.328091e-08 -394.96493 0 Loop time of 0.934905 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960048344 -394.964927883 -394.964927883 Force two-norm initial, final = 0.619057 3.35878e-11 Force max component initial, final = 0.552919 1.8728e-11 Final line search alpha, max atom move = 1 1.8728e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77544 | 0.77544 | 0.77544 | 0.0 | 82.94 Neigh | 0.058628 | 0.058628 | 0.058628 | 0.0 | 6.27 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 2.86 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.07319 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 118 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 : 23544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23544 -394.89945 -394.89945 49.481847 -254.47659 103.99366 298.92847 -394.89945 0 23600 -394.90199 -394.90199 -23.908493 7.1590093 -49.107371 -29.777117 -394.90199 0 23700 -394.90203 -394.90203 -0.8371077 -1.1993511 -2.4650961 1.1531242 -394.90203 0 23800 -394.90204 -394.90204 0.27869659 0.33363633 0.1814588 0.32099465 -394.90204 0 23900 -394.90204 -394.90204 -0.0038568232 -0.077965156 -0.59111116 0.65750585 -394.90204 0 23968 -394.90204 -394.90204 -0.005869428 -0.0061866621 -0.0060303608 -0.0053912611 -394.90204 0 Loop time of 0.493397 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899446245 -394.902036428 -394.902036428 Force two-norm initial, final = 0.509784 1.55966e-05 Force max component initial, final = 0.359366 7.44223e-06 Final line search alpha, max atom move = 1 7.44223e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42051 | 0.42051 | 0.42051 | 0.0 | 85.23 Neigh | 0.01996 | 0.01996 | 0.01996 | 0.0 | 4.05 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 2.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.03861 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 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 : 23968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23968 -394.83894 -394.83894 72.142855 -176.86674 91.676448 301.61886 -394.83894 0 24000 -394.84149 -394.84149 -3.4251776 -1.4874154 -8.5485791 -0.23953817 -394.84149 0 24100 -394.84161 -394.84161 -1.0912954 -0.56295234 -1.5399269 -1.1710069 -394.84161 0 24200 -394.84161 -394.84161 0.041325625 0.19333247 0.24316467 -0.31252027 -394.84161 0 24300 -394.84161 -394.84161 0.0079895289 0.029995283 -0.0099455207 0.0039188244 -394.84161 0 24400 -394.84161 -394.84161 0.003835843 0.0042825654 0.0027890628 0.0044359008 -394.84161 0 24500 -394.84161 -394.84161 0.018993495 0.02342386 0.016577246 0.01697938 -394.84161 0 24600 -394.84161 -394.84161 0.0006225316 0.0010043843 0.00057420314 0.00028900736 -394.84161 0 24700 -394.84161 -394.84161 0.00081768665 0.0016893373 -0.00039336947 0.0011570921 -394.84161 0 24800 -394.84161 -394.84161 -2.3782116e-07 -1.9029205e-07 -2.0480658e-07 -3.1836485e-07 -394.84161 0 24829 -394.84161 -394.84161 2.0320397e-08 2.161109e-08 2.0806126e-08 1.8543975e-08 -394.84161 0 Loop time of 0.958548 on 1 procs for 861 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 = -394.838935564 -394.841612274 -394.841612274 Force two-norm initial, final = 0.460058 5.01392e-11 Force max component initial, final = 0.362662 2.59991e-11 Final line search alpha, max atom move = 1 2.59991e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82505 | 0.82505 | 0.82505 | 0.0 | 86.07 Neigh | 0.031514 | 0.031514 | 0.031514 | 0.0 | 3.29 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 2.72 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.07494 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 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 : 24829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24829 -394.78559 -394.78559 114.96499 -77.058009 84.601379 337.35159 -394.78559 0 24900 -394.78856 -394.78856 3.3668154 -9.9871656 14.095661 5.9919513 -394.78856 0 25000 -394.78862 -394.78862 -5.9413027 -3.8511091 -6.5069186 -7.4658803 -394.78862 0 25100 -394.78862 -394.78862 -0.15722128 0.13679539 -0.19298288 -0.41547633 -394.78862 0 25200 -394.78862 -394.78862 0.058593316 -0.079847278 0.12385022 0.131777 -394.78862 0 25300 -394.78862 -394.78862 0.11334246 0.14154073 0.11184875 0.086637911 -394.78862 0 25400 -394.78862 -394.78862 0.061765366 0.06443987 0.06860076 0.052255467 -394.78862 0 25500 -394.78862 -394.78862 0.011702366 -0.00893043 0.023957618 0.02007991 -394.78862 0 25600 -394.78862 -394.78862 -0.0024320536 -0.018558015 0.0063336356 0.0049282181 -394.78862 0 25700 -394.78862 -394.78862 7.7772699e-05 -0.00032946644 -9.6700837e-05 0.00065948537 -394.78862 0 25800 -394.78862 -394.78862 0.00056346288 0.00082330237 0.00036696482 0.00050012146 -394.78862 0 25900 -394.78862 -394.78862 -2.1854494e-07 1.0093612e-05 1.3586884e-05 -2.4336131e-05 -394.78862 0 26000 -394.78862 -394.78862 -5.0079416e-08 -7.2476539e-08 -2.596176e-08 -5.179995e-08 -394.78862 0 26065 -394.78862 -394.78862 -4.9998408e-09 -9.2911867e-09 -2.9225785e-10 -5.4160778e-09 -394.78862 0 Loop time of 1.44359 on 1 procs for 1236 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 = -394.785592695 -394.788624347 -394.788624347 Force two-norm initial, final = 0.456927 1.36937e-11 Force max component initial, final = 0.405713 1.11794e-11 Final line search alpha, max atom move = 1 1.11794e-11 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 86.31 Neigh | 0.040277 | 0.040277 | 0.040277 | 0.0 | 2.79 Comm | 0.039338 | 0.039338 | 0.039338 | 0.0 | 2.73 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.08 Other | | 0.1166 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26065 -394.74269 -394.74269 143.4954 -11.374398 74.411491 367.44911 -394.74269 0 26100 -394.74561 -394.74561 -70.831383 -57.385618 -25.680383 -129.42815 -394.74561 0 26200 -394.74581 -394.74581 -2.0912857 -1.112473 -0.83155919 -4.329825 -394.74581 0 26300 -394.74582 -394.74582 0.26919119 0.25868935 0.27854929 0.27033494 -394.74582 0 26400 -394.74582 -394.74582 -0.0013916456 -0.025656332 0.0091152152 0.01236618 -394.74582 0 26500 -394.74582 -394.74582 0.00056746902 0.00068532636 0.00072039534 0.00029668535 -394.74582 0 26600 -394.74582 -394.74582 1.8840503e-06 6.8322959e-05 -3.2006436e-05 -3.0664373e-05 -394.74582 0 26700 -394.74582 -394.74582 1.8240351e-05 1.4669873e-05 2.1104133e-05 1.8947048e-05 -394.74582 0 26800 -394.74582 -394.74582 1.5135452e-08 5.1361475e-09 2.5569447e-08 1.4700762e-08 -394.74582 0 26900 -394.74582 -394.74582 1.3497697e-08 -1.9837924e-08 3.437313e-08 2.5957886e-08 -394.74582 0 27000 -394.74582 -394.74582 -1.1140729e-09 -3.4331585e-09 -2.6337479e-09 2.7246878e-09 -394.74582 0 27026 -394.74582 -394.74582 -1.9057662e-09 -5.1911019e-10 -4.1441455e-09 -1.0540428e-09 -394.74582 0 Loop time of 1.11999 on 1 procs for 961 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74268986 -394.745819525 -394.745819525 Force two-norm initial, final = 0.478055 5.25347e-12 Force max component initial, final = 0.442034 4.98649e-12 Final line search alpha, max atom move = 1 4.98649e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95562 | 0.95562 | 0.95562 | 0.0 | 85.32 Neigh | 0.043519 | 0.043519 | 0.043519 | 0.0 | 3.89 Comm | 0.031005 | 0.031005 | 0.031005 | 0.0 | 2.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.09 Other | | 0.08862 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27026 -394.71111 -394.71111 156.47411 28.952828 56.528035 383.94147 -394.71111 0 27100 -394.71389 -394.71389 -23.55287 -11.578364 -35.48636 -23.593886 -394.71389 0 27200 -394.71396 -394.71396 1.5484804 0.41425066 1.6766412 2.5545492 -394.71396 0 27300 -394.71396 -394.71396 0.33128378 0.73215034 -0.15490289 0.41660391 -394.71396 0 27400 -394.71396 -394.71396 -0.69178881 -0.4728699 -0.59564582 -1.0068507 -394.71396 0 27500 -394.71396 -394.71396 0.23889428 0.20214428 0.10672235 0.4078162 -394.71396 0 27600 -394.71396 -394.71396 0.0012627142 0.028083409 -0.004070145 -0.020225121 -394.71396 0 27700 -394.71396 -394.71396 0.024955564 0.019225813 0.048589996 0.0070508822 -394.71396 0 27800 -394.71396 -394.71396 -0.0038255706 -0.0045567736 -0.0020288365 -0.0048911017 -394.71396 0 27900 -394.71396 -394.71396 3.1398763e-05 -5.7430993e-05 5.6590163e-05 9.503712e-05 -394.71396 0 27935 -394.71396 -394.71396 -2.8005566e-05 -2.7208774e-05 -3.2085845e-05 -2.4722077e-05 -394.71396 0 Loop time of 1.06725 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.711107112 -394.713962663 -394.713962663 Force two-norm initial, final = 0.490608 5.89759e-08 Force max component initial, final = 0.462024 3.86228e-08 Final line search alpha, max atom move = 1 3.86228e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91635 | 0.91635 | 0.91635 | 0.0 | 85.86 Neigh | 0.034337 | 0.034337 | 0.034337 | 0.0 | 3.22 Comm | 0.029487 | 0.029487 | 0.029487 | 0.0 | 2.76 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08596 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 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 : 27935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27935 -394.69013 -394.69013 152.00065 48.798361 31.253135 375.95046 -394.69013 0 28000 -394.69232 -394.69232 0.35196691 -4.5773237 -2.3815789 8.0148033 -394.69232 0 28100 -394.69236 -394.69236 0.50373308 0.48156767 0.53902302 0.49060854 -394.69236 0 28200 -394.69236 -394.69236 0.75424316 0.76956349 1.2331016 0.26006434 -394.69236 0 28300 -394.69237 -394.69237 0.30140582 0.22325233 0.48698068 0.19398445 -394.69237 0 28400 -394.69237 -394.69237 -0.079107409 -0.1293111 -0.068313693 -0.039697434 -394.69237 0 28500 -394.69237 -394.69237 -0.041866915 -0.040113152 -0.040425206 -0.045062387 -394.69237 0 28600 -394.69237 -394.69237 -0.026275209 -0.010973101 -0.034381328 -0.033471197 -394.69237 0 28700 -394.69237 -394.69237 0.02473325 0.041198031 0.018501051 0.014500669 -394.69237 0 28800 -394.69237 -394.69237 0.0040294806 0.004068947 0.0044885532 0.0035309417 -394.69237 0 28900 -394.69237 -394.69237 0.00053824298 -0.00017024905 0.00068564312 0.0010993349 -394.69237 0 29000 -394.69237 -394.69237 0.00037038479 -0.0011271004 -0.0014841995 0.0037224542 -394.69237 0 29100 -394.69237 -394.69237 -2.1010701e-08 1.4946847e-07 -1.5676936e-07 -5.5731211e-08 -394.69237 0 29191 -394.69237 -394.69237 3.0815795e-08 3.2920301e-08 2.6613083e-08 3.2914001e-08 -394.69237 0 Loop time of 1.44887 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690126342 -394.692365189 -394.692365189 Force two-norm initial, final = 0.474561 6.50515e-11 Force max component initial, final = 0.452559 3.96416e-11 Final line search alpha, max atom move = 1 3.96416e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 86.67 Neigh | 0.03242 | 0.03242 | 0.03242 | 0.0 | 2.24 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 2.72 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.08 Other | | 0.1199 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 64 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 : 29191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29191 -394.6778 -394.6778 121.71412 41.940887 1.7588297 321.44264 -394.6778 0 29200 -394.67874 -394.67874 -9.1572984 -21.137249 -19.984892 13.650245 -394.67874 0 29300 -394.67918 -394.67918 -1.7775802 5.3977752 13.273857 -24.004373 -394.67918 0 29400 -394.67919 -394.67919 0.39610308 -0.49627748 0.34310607 1.3414807 -394.67919 0 29500 -394.67919 -394.67919 -0.021478264 -0.0086861787 0.009704384 -0.065452998 -394.67919 0 29600 -394.67919 -394.67919 -0.031061789 -0.03536753 -0.01423316 -0.043584677 -394.67919 0 29689 -394.67919 -394.67919 0.00015463248 0.00039083703 0.00023122562 -0.00015816521 -394.67919 0 Loop time of 0.588408 on 1 procs for 498 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 = -394.677801582 -394.679188171 -394.679188171 Force two-norm initial, final = 0.401769 7.56038e-07 Force max component initial, final = 0.387063 4.70738e-07 Final line search alpha, max atom move = 1 4.70738e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48616 | 0.48616 | 0.48616 | 0.0 | 82.62 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 6.59 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 2.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.08 Other | | 0.04578 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29689 -394.67136 -394.67136 69.051448 12.272368 -25.670796 220.55277 -394.67136 0 29700 -394.67181 -394.67181 -145.57019 -185.23686 -163.62684 -87.84687 -394.67181 0 29800 -394.67196 -394.67196 -0.96584968 -0.62197934 -1.0672681 -1.2083016 -394.67196 0 29900 -394.67197 -394.67197 -0.050302266 -0.051521527 -0.16832125 0.068935981 -394.67197 0 30000 -394.67197 -394.67197 -0.049732728 -0.20521175 -0.051221592 0.10723516 -394.67197 0 30100 -394.67197 -394.67197 3.774708e-06 -2.8157357e-05 3.7584668e-05 1.8968125e-06 -394.67197 0 30200 -394.67197 -394.67197 1.3178414e-08 -7.6586267e-08 8.6210643e-08 2.9910865e-08 -394.67197 0 30300 -394.67197 -394.67197 -4.8992689e-11 -1.0667706e-09 2.4959429e-10 6.7019829e-10 -394.67197 0 30357 -394.67197 -394.67197 -4.1571876e-09 -2.6845726e-09 -2.8792257e-09 -6.9077644e-09 -394.67197 0 Loop time of 0.778735 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.6713637 -394.671965167 -394.671965167 Force two-norm initial, final = 0.274862 9.63345e-12 Force max component initial, final = 0.265639 8.31916e-12 Final line search alpha, max atom move = 1 8.31916e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66579 | 0.66579 | 0.66579 | 0.0 | 85.50 Neigh | 0.027765 | 0.027765 | 0.027765 | 0.0 | 3.57 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 2.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.09 Other | | 0.0628 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 54 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 : 30357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30357 -394.66854 -394.66854 25.112144 1.7462193 -38.767048 112.35726 -394.66854 0 30400 -394.66869 -394.66869 -8.6299422 -11.159384 -12.987048 -1.7433943 -394.66869 0 30500 -394.6687 -394.6687 -1.865416 -2.9799121 -0.72465979 -1.891676 -394.6687 0 30600 -394.6687 -394.6687 -1.7708187 -1.1135537 -3.0911244 -1.107778 -394.6687 0 30700 -394.6687 -394.6687 -1.2185799 -0.22486577 -1.5117548 -1.9191192 -394.6687 0 30800 -394.6687 -394.6687 -0.039764886 -0.011057296 0.032806514 -0.14104388 -394.6687 0 30900 -394.6687 -394.6687 -0.0080914969 0.036561113 -0.035870779 -0.024964825 -394.6687 0 31000 -394.6687 -394.6687 -0.0076917479 -0.032729538 -0.028061768 0.037716062 -394.6687 0 31100 -394.6687 -394.6687 -0.00047695807 0.0031481342 -0.0041745804 -0.00040442802 -394.6687 0 31200 -394.6687 -394.6687 5.4861071e-05 5.71008e-05 5.5755214e-05 5.17272e-05 -394.6687 0 31300 -394.6687 -394.6687 -7.7079371e-09 -3.0818302e-08 1.6665797e-08 -8.9713067e-09 -394.6687 0 31400 -394.6687 -394.6687 2.9521491e-08 2.967277e-08 1.9291724e-08 3.9599979e-08 -394.6687 0 31479 -394.6687 -394.6687 -8.805559e-09 -1.9355457e-09 -1.1755649e-08 -1.2725482e-08 -394.6687 0 Loop time of 1.25043 on 1 procs for 1122 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668543682 -394.668700589 -394.668700589 Force two-norm initial, final = 0.146538 2.2952e-11 Force max component initial, final = 0.135344 1.53279e-11 Final line search alpha, max atom move = 1 1.53279e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 86.89 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.07 Comm | 0.034261 | 0.034261 | 0.034261 | 0.0 | 2.74 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.08 Other | | 0.1025 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24022 ave 24022 max 24022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24022 Ave neighs/atom = 207.086 Neighbor list builds = 44 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 : 31479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31479 -394.66829 -394.66829 2.6570569 27.734701 -34.973902 15.210371 -394.66829 0 31500 -394.66831 -394.66831 -5.6503008 -2.967375 -13.008518 -0.97500925 -394.66831 0 31600 -394.66831 -394.66831 0.012118072 0.26724826 -0.31421035 0.083316296 -394.66831 0 31700 -394.66831 -394.66831 0.073866667 0.043036128 0.065118172 0.1134457 -394.66831 0 31800 -394.66831 -394.66831 0.058105474 0.074599131 0.0552211 0.04449619 -394.66831 0 31900 -394.66831 -394.66831 -0.0018566773 -0.011700796 -0.033992419 0.040123182 -394.66831 0 32000 -394.66831 -394.66831 -0.00010529038 -7.4456846e-05 -0.00011192977 -0.00012948452 -394.66831 0 32100 -394.66831 -394.66831 -2.4050679e-07 -2.062549e-07 -2.9545856e-07 -2.198069e-07 -394.66831 0 32136 -394.66831 -394.66831 1.4009668e-08 1.9862485e-08 6.0851846e-09 1.6081335e-08 -394.66831 0 Loop time of 0.717798 on 1 procs for 657 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 = -394.668293104 -394.66830721 -394.66830721 Force two-norm initial, final = 0.0574142 3.22504e-11 Force max component initial, final = 0.0421312 2.39263e-11 Final line search alpha, max atom move = 1 2.39263e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63459 | 0.63459 | 0.63459 | 0.0 | 88.41 Neigh | 0.0035021 | 0.0035021 | 0.0035021 | 0.0 | 0.49 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 2.66 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05985 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 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 : 32136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32136 -394.67071 -394.67071 -17.078351 58.352245 -27.616813 -81.970486 -394.67071 0 32200 -394.67079 -394.67079 1.3188336 4.1303434 1.4752062 -1.6490487 -394.67079 0 32300 -394.6708 -394.6708 -0.18651426 -0.075540077 -0.26014928 -0.22385342 -394.6708 0 32400 -394.6708 -394.6708 -0.0075349467 0.0048638575 0.019935132 -0.047403829 -394.6708 0 32409 -394.6708 -394.6708 0.04490591 0.063585584 0.025408831 0.045723316 -394.6708 0 Loop time of 0.313389 on 1 procs for 273 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670707832 -394.670798587 -394.670798587 Force two-norm initial, final = 0.127614 0.000110939 Force max component initial, final = 0.0987461 7.65882e-05 Final line search alpha, max atom move = 1 7.65882e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2702 | 0.2702 | 0.2702 | 0.0 | 86.22 Neigh | 0.0083399 | 0.0083399 | 0.0083399 | 0.0 | 2.66 Comm | 0.008693 | 0.008693 | 0.008693 | 0.0 | 2.77 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.08 Other | | 0.02585 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24062 ave 24062 max 24062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24062 Ave neighs/atom = 207.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32409 -394.67693 -394.67693 -54.777894 57.886183 -31.60813 -190.61174 -394.67693 0 32500 -394.67737 -394.67737 5.8602525 2.9562945 8.5487152 6.0757479 -394.67737 0 32600 -394.67738 -394.67738 -0.091918996 -0.13607889 0.16619607 -0.30587416 -394.67738 0 32700 -394.67738 -394.67738 0.013494629 0.021319975 0.065908576 -0.046744665 -394.67738 0 32800 -394.67738 -394.67738 -8.1897629e-05 1.6907461e-05 -0.00026971471 7.1143628e-06 -394.67738 0 32900 -394.67738 -394.67738 1.021787e-07 -1.8872683e-06 -1.4654057e-06 3.6592102e-06 -394.67738 0 32967 -394.67738 -394.67738 2.5534911e-10 4.8737353e-08 3.0454481e-08 -7.8425787e-08 -394.67738 0 Loop time of 0.659811 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 = -394.676928805 -394.67737638 -394.67737638 Force two-norm initial, final = 0.247874 2.75412e-10 Force max component initial, final = 0.229613 9.44814e-11 Final line search alpha, max atom move = 1 9.44814e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55807 | 0.55807 | 0.55807 | 0.0 | 84.58 Neigh | 0.028634 | 0.028634 | 0.028634 | 0.0 | 4.34 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.82 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.05384 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32967 -394.68908 -394.68908 -115.78812 18.340909 -52.050778 -313.65449 -394.68908 0 33000 -394.69018 -394.69018 -11.546076 -21.25677 -3.0386692 -10.34279 -394.69018 0 33100 -394.69032 -394.69032 -0.10204792 0.33220055 -1.0231823 0.38483796 -394.69032 0 33200 -394.69032 -394.69032 -5.0431677 -4.9348764 -6.2120921 -3.9825346 -394.69032 0 33300 -394.69032 -394.69032 -0.0054181147 -0.0063386305 -0.0048961001 -0.0050196134 -394.69032 0 33400 -394.69032 -394.69032 -4.3882102e-06 -4.0667608e-06 -5.6329374e-06 -3.4649325e-06 -394.69032 0 33500 -394.69032 -394.69032 2.4200316e-08 3.2120047e-08 2.9660079e-08 1.0820823e-08 -394.69032 0 33569 -394.69032 -394.69032 -5.556182e-10 -6.0737991e-10 -9.4884647e-10 -1.1062823e-10 -394.69032 0 Loop time of 0.690231 on 1 procs for 602 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.689075063 -394.690324057 -394.690324057 Force two-norm initial, final = 0.391952 3.2639e-12 Force max component initial, final = 0.377789 1.14259e-12 Final line search alpha, max atom move = 1 1.14259e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58607 | 0.58607 | 0.58607 | 0.0 | 84.91 Neigh | 0.028585 | 0.028585 | 0.028585 | 0.0 | 4.14 Comm | 0.019617 | 0.019617 | 0.019617 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.08 Other | | 0.05527 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 52 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 : 33569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33569 -394.71074 -394.71074 -179.33288 -24.960387 -78.24781 -434.79044 -394.71074 0 33600 -394.71297 -394.71297 5.569072 61.667517 -87.21139 42.25109 -394.71297 0 33700 -394.71324 -394.71324 -2.6956994 1.5453312 -7.5077669 -2.1246623 -394.71324 0 33800 -394.71324 -394.71324 -0.76229171 -0.48595058 -0.58637796 -1.2145466 -394.71324 0 33900 -394.71324 -394.71324 -0.27709319 -0.10592876 -0.30637981 -0.41897099 -394.71324 0 34000 -394.71324 -394.71324 -0.17291463 -0.19460335 -0.0020987317 -0.32204182 -394.71324 0 34100 -394.71324 -394.71324 -0.08279092 -0.059924019 0.016197905 -0.20464665 -394.71324 0 34200 -394.71324 -394.71324 -0.31616225 -0.16383611 -0.54333344 -0.24131721 -394.71324 0 34300 -394.71324 -394.71324 0.0016635055 -0.02948214 0.011814947 0.022657709 -394.71324 0 34400 -394.71324 -394.71324 0.00067484352 0.00086768474 0.00086173778 0.00029510805 -394.71324 0 34500 -394.71324 -394.71324 -1.5318108e-05 -3.2851682e-06 -1.3742587e-05 -2.892657e-05 -394.71324 0 34588 -394.71324 -394.71324 2.0041751e-06 -2.0015693e-06 3.5729357e-06 4.441159e-06 -394.71324 0 Loop time of 1.17111 on 1 procs for 1019 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710741197 -394.713241159 -394.713241159 Force two-norm initial, final = 0.544748 7.30047e-09 Force max component initial, final = 0.523571 5.34845e-09 Final line search alpha, max atom move = 1 5.34845e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 85.68 Neigh | 0.036154 | 0.036154 | 0.036154 | 0.0 | 3.09 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 2.82 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.09 Other | | 0.09732 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 Neighbor list builds = 76 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 : 34588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34588 -394.74636 -394.74636 -224.60827 -49.442295 -99.081325 -525.30119 -394.74636 0 34600 -394.7493 -394.7493 -16.531453 -71.550156 47.924275 -25.968477 -394.7493 0 34700 -394.75013 -394.75013 16.053813 -8.8623305 39.546421 17.477349 -394.75013 0 34800 -394.75014 -394.75014 -0.74562647 -1.4438837 -0.097422026 -0.69557372 -394.75014 0 34900 -394.75014 -394.75014 -0.7604065 -0.41986097 -0.07204565 -1.7893129 -394.75014 0 35000 -394.75014 -394.75014 0.0027542977 0.074758196 0.026426192 -0.092921495 -394.75014 0 35100 -394.75014 -394.75014 0.012387345 0.016679632 0.016289609 0.0041927926 -394.75014 0 35200 -394.75014 -394.75014 -0.0064786556 -0.00306825 -0.011228348 -0.0051393684 -394.75014 0 35300 -394.75014 -394.75014 1.2670102e-08 5.6247523e-08 -1.5757437e-07 1.3933715e-07 -394.75014 0 35400 -394.75014 -394.75014 -1.7376929e-08 -1.9112886e-08 -1.7580068e-08 -1.5437833e-08 -394.75014 0 35457 -394.75014 -394.75014 4.076857e-09 -4.6453396e-10 5.6850071e-09 7.0100977e-09 -394.75014 0 Loop time of 1.00308 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.746357961 -394.750141745 -394.750141745 Force two-norm initial, final = 0.661894 1.78944e-11 Force max component initial, final = 0.632335 8.43905e-12 Final line search alpha, max atom move = 1 8.43905e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85329 | 0.85329 | 0.85329 | 0.0 | 85.07 Neigh | 0.037628 | 0.037628 | 0.037628 | 0.0 | 3.75 Comm | 0.028402 | 0.028402 | 0.028402 | 0.0 | 2.83 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.08 Other | | 0.08274 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 76 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 : 35457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35457 -394.79894 -394.79894 -239.47236 -42.507224 -108.60595 -567.30391 -394.79894 0 35500 -394.80317 -394.80317 -9.6180781 -7.3484737 -11.907842 -9.5979187 -394.80317 0 35600 -394.80346 -394.80346 0.77261178 2.0530687 -0.81235714 1.0771237 -394.80346 0 35700 -394.80347 -394.80347 -0.0054910668 -0.13236082 -0.50583942 0.62172704 -394.80347 0 35800 -394.80347 -394.80347 0.0060371985 0.053711635 -0.052641352 0.017041313 -394.80347 0 35900 -394.80347 -394.80347 0.0011381658 0.0011310304 0.0011147219 0.001168745 -394.80347 0 36000 -394.80347 -394.80347 -1.0811552e-05 -1.4459385e-05 -8.1576709e-06 -9.817601e-06 -394.80347 0 36100 -394.80347 -394.80347 7.6887839e-08 -5.1094134e-07 1.1297763e-06 -3.8817147e-07 -394.80347 0 36200 -394.80347 -394.80347 -1.8926982e-08 -7.7903197e-09 -2.881623e-08 -2.0174396e-08 -394.80347 0 36233 -394.80347 -394.80347 -6.0471384e-09 -5.8126528e-09 -8.1216339e-09 -4.2071286e-09 -394.80347 0 Loop time of 0.856075 on 1 procs for 776 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 = -394.798938126 -394.80346769 -394.80346769 Force two-norm initial, final = 0.716057 1.3308e-11 Force max component initial, final = 0.682593 9.76747e-12 Final line search alpha, max atom move = 1 9.76747e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7329 | 0.7329 | 0.7329 | 0.0 | 85.61 Neigh | 0.02824 | 0.02824 | 0.02824 | 0.0 | 3.30 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.82 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.09 Other | | 0.06988 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36233 -394.86829 -394.86829 -224.24113 1.5883327 -109.21382 -565.09791 -394.86829 0 36300 -394.8727 -394.8727 2.1268957 3.1031338 2.7720082 0.50554498 -394.8727 0 36400 -394.87281 -394.87281 -0.123493 -12.998054 4.2452416 8.3823334 -394.87281 0 36500 -394.87283 -394.87283 2.9627458 3.3426173 2.3767411 3.1688789 -394.87283 0 36600 -394.87283 -394.87283 -9.221997e-05 -0.0040342922 -0.0044220035 0.0081796357 -394.87283 0 36700 -394.87283 -394.87283 0.00049613287 0.00041534317 0.0004497655 0.00062328996 -394.87283 0 36800 -394.87283 -394.87283 6.0192199e-06 1.7837004e-05 -6.3863217e-06 6.606977e-06 -394.87283 0 36900 -394.87283 -394.87283 -1.0340583e-09 1.8961574e-08 -2.1918997e-08 -1.4475113e-10 -394.87283 0 37000 -394.87283 -394.87283 -1.8405829e-08 1.1250737e-08 -3.4619916e-08 -3.1848308e-08 -394.87283 0 37100 -394.87283 -394.87283 -5.0055936e-10 -6.9423522e-10 -1.3524488e-09 5.4500599e-10 -394.87283 0 37124 -394.87283 -394.87283 2.423723e-10 -1.9028051e-10 2.0276136e-10 7.1463604e-10 -394.87283 0 Loop time of 1.03402 on 1 procs for 891 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 = -394.868289642 -394.872825658 -394.872825658 Force two-norm initial, final = 0.713756 1.39094e-12 Force max component initial, final = 0.679631 8.59577e-13 Final line search alpha, max atom move = 1 8.59577e-13 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86483 | 0.86483 | 0.86483 | 0.0 | 83.64 Neigh | 0.053699 | 0.053699 | 0.053699 | 0.0 | 5.19 Comm | 0.030109 | 0.030109 | 0.030109 | 0.0 | 2.91 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.08 Other | | 0.08432 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24122 ave 24122 max 24122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24122 Ave neighs/atom = 207.948 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37124 -394.95071 -394.95071 -182.37363 89.464805 -106.73088 -529.8548 -394.95071 0 37200 -394.95465 -394.95465 6.6703382 -19.370346 -10.535753 49.917114 -394.95465 0 37300 -394.95471 -394.95471 -0.3331657 -0.41211671 -0.21618234 -0.37119805 -394.95471 0 37400 -394.95471 -394.95471 0.057962989 0.085464827 0.10708954 -0.018665403 -394.95471 0 37500 -394.95471 -394.95471 -0.00087499357 0.015864487 0.030064052 -0.04855352 -394.95471 0 37600 -394.95471 -394.95471 5.4823019e-05 5.0922293e-05 4.5512281e-05 6.8034484e-05 -394.95471 0 37700 -394.95471 -394.95471 5.1397077e-08 2.9582568e-08 6.9318141e-08 5.5290521e-08 -394.95471 0 37736 -394.95471 -394.95471 5.2113318e-09 2.5346228e-09 6.232126e-09 6.8672466e-09 -394.95471 0 Loop time of 0.715265 on 1 procs for 612 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.950709683 -394.954714391 -394.954714391 Force two-norm initial, final = 0.680443 1.37427e-11 Force max component initial, final = 0.636992 8.25744e-12 Final line search alpha, max atom move = 1 8.25744e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59412 | 0.59412 | 0.59412 | 0.0 | 83.06 Neigh | 0.040313 | 0.040313 | 0.040313 | 0.0 | 5.64 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 2.96 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.0589 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 82 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 : 37736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37736 -395.03941 -395.03941 -129.98161 206.7494 -110.60427 -486.08997 -395.03941 0 37800 -395.04281 -395.04281 -0.94434587 -1.841204 1.8049614 -2.7967949 -395.04281 0 37900 -395.04289 -395.04289 0.37235402 1.2695451 0.51490728 -0.66739033 -395.04289 0 38000 -395.04289 -395.04289 -0.064829795 -0.96290741 0.56610701 0.20231102 -395.04289 0 38100 -395.04289 -395.04289 -0.0014946724 -0.0035758494 -0.0075141691 0.0066060012 -395.04289 0 38200 -395.04289 -395.04289 -1.583242e-05 0.0016524984 -0.0013950296 -0.00030496609 -395.04289 0 38300 -395.04289 -395.04289 -2.1859789e-06 -1.3135714e-05 2.7143432e-06 3.8634344e-06 -395.04289 0 38400 -395.04289 -395.04289 6.1662709e-09 3.1038924e-09 1.2004555e-08 3.3903655e-09 -395.04289 0 38500 -395.04289 -395.04289 -1.616312e-09 -1.259488e-09 -2.7593668e-10 -3.3135114e-09 -395.04289 0 38541 -395.04289 -395.04289 -5.3964337e-09 -6.7905185e-09 -5.2868187e-09 -4.1119639e-09 -395.04289 0 Loop time of 0.932642 on 1 procs for 805 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 = -395.039412838 -395.04289487 -395.04289487 Force two-norm initial, final = 0.668453 1.14781e-11 Force max component initial, final = 0.584203 8.15596e-12 Final line search alpha, max atom move = 1 8.15596e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78867 | 0.78867 | 0.78867 | 0.0 | 84.56 Neigh | 0.036815 | 0.036815 | 0.036815 | 0.0 | 3.95 Comm | 0.02711 | 0.02711 | 0.02711 | 0.0 | 2.91 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.09 Other | | 0.07906 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 77 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 : 38541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38541 -395.12842 -395.12842 -169.93631 157.03893 -132.43985 -534.40802 -395.12842 0 38600 -395.13286 -395.13286 14.80038 14.581663 25.726836 4.0926406 -395.13286 0 38700 -395.13304 -395.13304 -0.50538873 -0.21905849 -1.2232894 -0.07381826 -395.13304 0 38800 -395.13304 -395.13304 0.62530116 0.93591682 1.5031067 -0.56312003 -395.13304 0 38900 -395.13304 -395.13304 0.45181935 0.70386243 0.069053349 0.58254226 -395.13304 0 39000 -395.13304 -395.13304 0.0039857595 0.0040326325 0.0042452058 0.0036794403 -395.13304 0 39100 -395.13304 -395.13304 6.0171712e-06 6.6898891e-06 1.8300939e-06 9.5315306e-06 -395.13304 0 39200 -395.13304 -395.13304 9.6817963e-10 3.0331397e-09 1.9713672e-09 -2.099968e-09 -395.13304 0 39300 -395.13304 -395.13304 4.4589332e-09 2.0722379e-08 -3.3449677e-08 2.6104097e-08 -395.13304 0 39336 -395.13304 -395.13304 -3.3272639e-10 1.3906328e-09 1.3567512e-09 -3.7455632e-09 -395.13304 0 Loop time of 0.92954 on 1 procs for 795 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 = -395.128423923 -395.133041417 -395.133041417 Force two-norm initial, final = 0.711275 7.49289e-12 Force max component initial, final = 0.642144 4.50201e-12 Final line search alpha, max atom move = 1 4.50201e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78585 | 0.78585 | 0.78585 | 0.0 | 84.54 Neigh | 0.037632 | 0.037632 | 0.037632 | 0.0 | 4.05 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.07846 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39336 -395.22083 -395.22083 -307.59413 -78.799701 -165.31906 -678.66363 -395.22083 0 39400 -395.22782 -395.22782 -7.1685562 19.077953 -28.522866 -12.060756 -395.22782 0 39500 -395.22793 -395.22793 0.16187384 -1.3356096 1.0716862 0.74954498 -395.22793 0 39600 -395.22793 -395.22793 1.6452158 1.1393895 2.0498985 1.7463595 -395.22793 0 39700 -395.22793 -395.22793 -0.034278658 -0.040205857 -0.034355365 -0.028274751 -395.22793 0 39800 -395.22793 -395.22793 -0.00075713426 0.0003084531 0.00072552365 -0.0033053795 -395.22793 0 39900 -395.22793 -395.22793 5.5631619e-07 -1.1880744e-05 -3.0013622e-05 4.3563314e-05 -395.22793 0 40000 -395.22793 -395.22793 3.7388667e-06 5.4806801e-06 5.3073702e-06 4.2854989e-07 -395.22793 0 40100 -395.22793 -395.22793 -1.126401e-06 -1.8280762e-07 -2.0352398e-06 -1.1611556e-06 -395.22793 0 40200 -395.22793 -395.22793 3.5471791e-10 -2.1759542e-09 -2.2537649e-10 3.4654845e-09 -395.22793 0 40300 -395.22793 -395.22793 1.0381218e-09 -5.5788811e-09 -1.9980743e-09 1.0691321e-08 -395.22793 0 40400 -395.22793 -395.22793 -4.8475945e-09 -2.0964662e-09 -6.1473645e-09 -6.2989526e-09 -395.22793 0 40500 -395.22793 -395.22793 5.7956883e-11 1.026197e-09 -6.7581109e-10 -1.7651527e-10 -395.22793 0 40589 -395.22793 -395.22793 2.1807289e-10 7.7430725e-11 6.3594104e-10 -5.9153083e-11 -395.22793 0 Loop time of 1.37805 on 1 procs for 1253 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220829192 -395.227931851 -395.227931851 Force two-norm initial, final = 0.874998 1.17446e-12 Force max component initial, final = 0.815253 7.63602e-13 Final line search alpha, max atom move = 1 7.63602e-13 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 85.24 Neigh | 0.046862 | 0.046862 | 0.046862 | 0.0 | 3.40 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 2.87 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.08 Other | | 0.1155 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 Neighbor list builds = 95 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 : 40589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40589 -395.31625 -395.31625 -345.58759 -276.98234 -130.54178 -629.23866 -395.31625 0 40600 -395.32039 -395.32039 -84.279545 120.4505 -365.5711 -7.7180418 -395.32039 0 40700 -395.32122 -395.32122 -11.416452 -9.4402968 -8.2286036 -16.580456 -395.32122 0 40800 -395.32123 -395.32123 -1.479969 -1.7481819 -0.44674017 -2.2449849 -395.32123 0 40900 -395.32123 -395.32123 -0.68670441 -1.1713225 -0.71327648 -0.17551421 -395.32123 0 41000 -395.32123 -395.32123 0.13634376 0.23999534 0.41891455 -0.2498786 -395.32123 0 41100 -395.32123 -395.32123 0.027528908 0.081321214 -0.071858927 0.073124436 -395.32123 0 41200 -395.32123 -395.32123 0.034923799 -0.019302827 0.063359406 0.060714818 -395.32123 0 41300 -395.32123 -395.32123 -0.098903613 -0.10700065 -0.096938435 -0.092771754 -395.32123 0 41400 -395.32123 -395.32123 -1.0297268e-06 1.0834533e-05 -7.9607569e-07 -1.3127637e-05 -395.32123 0 41500 -395.32123 -395.32123 2.6380499e-07 1.8531878e-07 2.3994974e-07 3.6614645e-07 -395.32123 0 41590 -395.32123 -395.32123 6.2985646e-09 7.1440138e-09 5.3096666e-09 6.4420135e-09 -395.32123 0 Loop time of 1.07617 on 1 procs for 1001 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 = -395.316252969 -395.321231451 -395.321231451 Force two-norm initial, final = 0.865987 1.43853e-11 Force max component initial, final = 0.755549 8.57516e-12 Final line search alpha, max atom move = 1 8.57516e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90572 | 0.90572 | 0.90572 | 0.0 | 84.16 Neigh | 0.049924 | 0.049924 | 0.049924 | 0.0 | 4.64 Comm | 0.031548 | 0.031548 | 0.031548 | 0.0 | 2.93 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.09 Other | | 0.08779 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 Neighbor list builds = 108 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 : 41590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41590 -395.39652 -395.39652 -360.14986 -438.60796 -99.083006 -542.75863 -395.39652 0 41600 -395.39905 -395.39905 -28.714789 15.725707 -17.441686 -84.428387 -395.39905 0 41700 -395.39993 -395.39993 -3.3719178 -0.47620082 -6.4522231 -3.1873293 -395.39993 0 41800 -395.39996 -395.39996 0.44552719 0.61110322 0.19441452 0.53106384 -395.39996 0 41900 -395.39996 -395.39996 -0.067891945 -0.020084516 -0.096511287 -0.087080032 -395.39996 0 42000 -395.39996 -395.39996 -0.0068754823 0.011211961 0.012497434 -0.044335842 -395.39996 0 42100 -395.39996 -395.39996 -0.0040061095 -0.0046444351 -0.0040051112 -0.003368782 -395.39996 0 42200 -395.39996 -395.39996 -2.6259883e-06 -4.4225387e-06 -7.6696521e-06 4.214226e-06 -395.39996 0 42300 -395.39996 -395.39996 -1.2246157e-08 -4.1028829e-09 -6.6362529e-08 3.3726942e-08 -395.39996 0 42400 -395.39996 -395.39996 -8.777207e-08 -8.2040168e-08 -8.5618677e-08 -9.5657367e-08 -395.39996 0 42474 -395.39996 -395.39996 -4.5776581e-09 -4.2461237e-09 -4.8359494e-09 -4.6509013e-09 -395.39996 0 Loop time of 0.967254 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.396524401 -395.39996052 -395.39996052 Force two-norm initial, final = 0.863987 1.06535e-11 Force max component initial, final = 0.651447 5.80068e-12 Final line search alpha, max atom move = 1 5.80068e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.823 | 0.823 | 0.823 | 0.0 | 85.09 Neigh | 0.032582 | 0.032582 | 0.032582 | 0.0 | 3.37 Comm | 0.02833 | 0.02833 | 0.02833 | 0.0 | 2.93 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.08236 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 42474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42474 -395.45397 -395.45397 -341.30371 -484.79902 -80.208955 -458.90315 -395.45397 0 42500 -395.45627 -395.45627 29.109482 0.97106687 60.229254 26.128124 -395.45627 0 42600 -395.4565 -395.4565 -2.9137253 -7.569358 1.5107675 -2.6825855 -395.4565 0 42700 -395.45651 -395.45651 -0.93929062 -0.28929319 -1.7585337 -0.77004498 -395.45651 0 42800 -395.45651 -395.45651 -0.13452731 -0.1906891 -0.14527304 -0.067619788 -395.45651 0 42900 -395.45651 -395.45651 0.0050936214 0.00092149881 0.0037395295 0.010619836 -395.45651 0 43000 -395.45651 -395.45651 0.00010181629 9.4654536e-05 0.00016753463 4.3259703e-05 -395.45651 0 43100 -395.45651 -395.45651 -9.7422521e-05 -9.4000216e-05 -6.9627231e-05 -0.00012864012 -395.45651 0 43200 -395.45651 -395.45651 1.4107175e-07 1.170921e-06 2.2428756e-08 -7.7013448e-07 -395.45651 0 43300 -395.45651 -395.45651 -4.1729956e-08 1.4780768e-08 -5.1966369e-08 -8.8004268e-08 -395.45651 0 43361 -395.45651 -395.45651 -2.6733989e-10 -1.4281732e-10 -6.1842181e-10 -4.0780534e-11 -395.45651 0 Loop time of 0.959704 on 1 procs for 887 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 = -395.453970905 -395.456507884 -395.456507884 Force two-norm initial, final = 0.819334 1.20951e-12 Force max component initial, final = 0.581643 7.41461e-13 Final line search alpha, max atom move = 1 7.41461e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81133 | 0.81133 | 0.81133 | 0.0 | 84.54 Neigh | 0.039617 | 0.039617 | 0.039617 | 0.0 | 4.13 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 2.91 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.07981 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 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 : 43361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43361 -395.48798 -395.48798 -236.65781 -354.92753 -41.742364 -313.30354 -395.48798 0 43400 -395.48908 -395.48908 -17.282399 -2.135326 -54.772026 5.0601546 -395.48908 0 43500 -395.48918 -395.48918 -0.11676459 -1.1804811 0.79502207 0.035165292 -395.48918 0 43600 -395.48919 -395.48919 0.36373488 -0.74437392 0.77400626 1.0615723 -395.48919 0 43700 -395.48919 -395.48919 -0.0069350793 -0.40695572 0.13660095 0.24954953 -395.48919 0 43800 -395.48919 -395.48919 0.0024002817 0.0025960679 0.0040923052 0.00051247204 -395.48919 0 43900 -395.48919 -395.48919 5.4574444e-07 -7.2901754e-06 2.163607e-06 6.7638017e-06 -395.48919 0 44000 -395.48919 -395.48919 1.5707164e-08 -2.4269341e-07 -6.5727893e-07 9.4709383e-07 -395.48919 0 Loop time of 0.752502 on 1 procs for 639 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 = -395.487980493 -395.489193109 -395.489193109 Force two-norm initial, final = 0.577521 1.41776e-09 Force max component initial, final = 0.425653 1.13572e-09 Final line search alpha, max atom move = 1 1.13572e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60508 | 0.60508 | 0.60508 | 0.0 | 80.41 Neigh | 0.061956 | 0.061956 | 0.061956 | 0.0 | 8.23 Comm | 0.023365 | 0.023365 | 0.023365 | 0.0 | 3.10 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.06139 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44000 -395.49951 -395.49951 -87.237403 -167.02702 18.93849 -113.62367 -395.49951 0 44100 -395.49972 -395.49972 1.7000584 7.0995958 2.2291396 -4.2285602 -395.49972 0 44200 -395.49973 -395.49973 -2.2151109 -2.6199057 -2.896532 -1.1288949 -395.49973 0 44300 -395.49973 -395.49973 -0.030860152 -0.068421758 -0.00066212786 -0.023496569 -395.49973 0 44400 -395.49973 -395.49973 0.061257796 0.081246511 0.041141374 0.061385503 -395.49973 0 44500 -395.49973 -395.49973 0.0097332619 0.0094310896 0.0014789327 0.018289763 -395.49973 0 44600 -395.49973 -395.49973 0.0057570908 0.0032695177 0.0041968831 0.0098048717 -395.49973 0 44700 -395.49973 -395.49973 0.057438126 0.090288903 0.073355861 0.0086696143 -395.49973 0 44800 -395.49973 -395.49973 0.00050830339 0.0003275388 0.00045655724 0.00074081413 -395.49973 0 44900 -395.49973 -395.49973 2.927306e-07 9.0078697e-07 -5.6706244e-09 -1.6924541e-08 -395.49973 0 45000 -395.49973 -395.49973 2.7200607e-10 6.0500856e-09 2.0859199e-09 -7.3199873e-09 -395.49973 0 45100 -395.49973 -395.49973 8.2389908e-10 -7.2328103e-09 -1.1569495e-09 1.0861457e-08 -395.49973 0 45153 -395.49973 -395.49973 2.9302469e-09 1.4203807e-09 1.9956331e-09 5.374727e-09 -395.49973 0 Loop time of 1.22668 on 1 procs for 1153 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49951077 -395.499729875 -395.499729875 Force two-norm initial, final = 0.245968 7.245e-12 Force max component initial, final = 0.200249 6.44356e-12 Final line search alpha, max atom move = 1 6.44356e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 86.27 Neigh | 0.021451 | 0.021451 | 0.021451 | 0.0 | 1.75 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 2.91 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.09 Other | | 0.1099 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 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 : 45153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45153 -395.49623 -395.49623 29.102178 13.80697 35.758597 37.740966 -395.49623 0 45200 -395.49624 -395.49624 0.89696911 1.0651546 1.0939168 0.53183591 -395.49624 0 45300 -395.49624 -395.49624 -0.00053470206 0.021693625 -0.019283839 -0.0040138918 -395.49624 0 45400 -395.49624 -395.49624 0.00044604434 0.022129909 0.0017133009 -0.022505077 -395.49624 0 45500 -395.49624 -395.49624 -0.00020574973 2.6868295e-05 -8.8481897e-05 -0.00055563558 -395.49624 0 45573 -395.49624 -395.49624 -2.2897263e-09 6.4918886e-08 6.6407319e-08 -1.3819538e-07 -395.49624 0 Loop time of 0.439774 on 1 procs for 420 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.496230084 -395.496244476 -395.496244476 Force two-norm initial, final = 0.0652178 6.84564e-10 Force max component initial, final = 0.0452427 1.65666e-10 Final line search alpha, max atom move = 0.5 8.28331e-11 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38414 | 0.38414 | 0.38414 | 0.0 | 87.35 Neigh | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.78 Comm | 0.012486 | 0.012486 | 0.012486 | 0.0 | 2.84 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03923 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 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 : 45573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45573 -395.48563 -395.48563 79.951398 32.160542 103.29132 104.40234 -395.48563 0 45600 -395.48575 -395.48575 7.5430026 13.817856 9.7166011 -0.90544949 -395.48575 0 45700 -395.48577 -395.48577 0.77088244 0.78259523 0.77075753 0.75929455 -395.48577 0 45800 -395.48577 -395.48577 0.11197763 0.19297476 0.05613978 0.086818346 -395.48577 0 45900 -395.48577 -395.48577 0.0019059651 0.0025254405 0.0023109308 0.00088152396 -395.48577 0 46000 -395.48577 -395.48577 2.2318925e-05 2.3257919e-05 2.4728601e-05 1.8970254e-05 -395.48577 0 46066 -395.48577 -395.48577 1.2383575e-07 1.1199741e-07 2.1489533e-07 4.4614513e-08 -395.48577 0 Loop time of 0.518211 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.485625101 -395.485771907 -395.485771907 Force two-norm initial, final = 0.182873 3.12795e-10 Force max component initial, final = 0.125159 2.57625e-10 Final line search alpha, max atom move = 1 2.57625e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44357 | 0.44357 | 0.44357 | 0.0 | 85.60 Neigh | 0.014818 | 0.014818 | 0.014818 | 0.0 | 2.86 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.88 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.08 Other | | 0.04433 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46066 -395.45441 -395.45441 193.49653 153.48566 183.04686 243.95708 -395.45441 0 46100 -395.45489 -395.45489 4.0092315 -3.8425604 -3.5137034 19.383958 -395.45489 0 46200 -395.45493 -395.45493 1.0694265 -0.87602456 3.2801635 0.80414068 -395.45493 0 46300 -395.45493 -395.45493 1.0551982 1.0880036 2.3278094 -0.2502183 -395.45493 0 46400 -395.45493 -395.45493 0.37395997 0.64000568 -0.060524999 0.54239922 -395.45493 0 46500 -395.45493 -395.45493 0.30572615 0.073612595 0.72246168 0.12110416 -395.45493 0 46600 -395.45493 -395.45493 0.26152269 0.0061177515 0.43816167 0.34028864 -395.45493 0 46700 -395.45493 -395.45493 0.099929721 0.099685539 0.04211772 0.1579859 -395.45493 0 46800 -395.45493 -395.45493 0.0017390944 0.013775488 0.015584138 -0.024142342 -395.45493 0 46900 -395.45493 -395.45493 0.007181634 -0.002989 -0.03006398 0.054597882 -395.45493 0 47000 -395.45493 -395.45493 0.00096014348 0.0019375361 -0.00041513459 0.0013580289 -395.45493 0 47100 -395.45493 -395.45493 -1.7875083e-06 5.1836073e-06 -6.6816114e-05 5.6269982e-05 -395.45493 0 47200 -395.45493 -395.45493 3.3506985e-08 2.3174927e-06 -2.153235e-06 -6.3736824e-08 -395.45493 0 47300 -395.45493 -395.45493 -6.2306672e-09 1.3789022e-08 -2.1191584e-08 -1.1289439e-08 -395.45493 0 47339 -395.45493 -395.45493 -3.1924085e-10 -6.7287091e-09 1.0625092e-09 4.7084774e-09 -395.45493 0 Loop time of 1.3967 on 1 procs for 1273 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.454407364 -395.454931396 -395.454931396 Force two-norm initial, final = 0.413782 1.04371e-11 Force max component initial, final = 0.292488 8.069e-12 Final line search alpha, max atom move = 1 8.069e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 86.61 Neigh | 0.025474 | 0.025474 | 0.025474 | 0.0 | 1.82 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 2.84 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.08 Other | | 0.1204 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47339 -395.40356 -395.40356 255.33623 192.01003 248.48284 325.51581 -395.40356 0 47400 -395.40446 -395.40446 -66.434505 -53.349708 -56.128537 -89.82527 -395.40446 0 47500 -395.40449 -395.40449 0.48115829 0.69616196 0.13069495 0.61661795 -395.40449 0 47600 -395.40449 -395.40449 0.051339808 0.058743386 0.054755895 0.040520142 -395.40449 0 47700 -395.40449 -395.40449 -0.011104039 -0.027598612 -0.022152964 0.016439459 -395.40449 0 47800 -395.40449 -395.40449 0.0072112221 -0.087210419 0.042680494 0.066163592 -395.40449 0 47900 -395.40449 -395.40449 0.00055752397 0.0048371751 -0.0012392321 -0.0019253711 -395.40449 0 47949 -395.40449 -395.40449 -0.00020877095 0.00036214642 4.2939919e-05 -0.0010313992 -395.40449 0 Loop time of 0.699465 on 1 procs for 610 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.403557695 -395.404486547 -395.404486547 Force two-norm initial, final = 0.54841 5.25452e-06 Force max component initial, final = 0.390363 1.23702e-06 Final line search alpha, max atom move = 1 1.23702e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5912 | 0.5912 | 0.5912 | 0.0 | 84.52 Neigh | 0.028878 | 0.028878 | 0.028878 | 0.0 | 4.13 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.90 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.08 Other | | 0.05844 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 52 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 : 47949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47949 -395.33841 -395.33841 300.16497 208.50757 278.08785 413.8995 -395.33841 0 48000 -395.3401 -395.3401 0.55675868 1.6022056 2.4833685 -2.415298 -395.3401 0 48100 -395.34021 -395.34021 0.35298102 0.23710391 -0.20467837 1.0265175 -395.34021 0 48200 -395.34021 -395.34021 0.29727996 0.99759164 -0.063969118 -0.04178266 -395.34021 0 48300 -395.34021 -395.34021 0.20568135 0.37184666 0.28851499 -0.043317595 -395.34021 0 48400 -395.34021 -395.34021 0.015444757 0.04520637 -0.0054272519 0.0065551543 -395.34021 0 48500 -395.34021 -395.34021 0.0080188202 0.016215404 0.0038222142 0.0040188427 -395.34021 0 48600 -395.34021 -395.34021 0.0074137085 0.015065872 0.0063411133 0.0008341401 -395.34021 0 48700 -395.34021 -395.34021 0.0014590597 0.0074074032 -0.0031246652 9.4441018e-05 -395.34021 0 48800 -395.34021 -395.34021 9.5240281e-05 8.6734756e-05 0.00011440539 8.4580692e-05 -395.34021 0 48900 -395.34021 -395.34021 2.6856058e-09 3.6007889e-08 -2.6470894e-08 -1.4801774e-09 -395.34021 0 49000 -395.34021 -395.34021 3.1389802e-09 6.0761457e-09 -2.3256518e-09 5.6664466e-09 -395.34021 0 49018 -395.34021 -395.34021 1.2268168e-09 1.8253114e-09 1.6945783e-09 1.6056089e-10 -395.34021 0 Loop time of 1.19346 on 1 procs for 1069 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 = -395.33840638 -395.3402136 -395.3402136 Force two-norm initial, final = 0.657938 4.42703e-12 Force max component initial, final = 0.496507 2.19038e-12 Final line search alpha, max atom move = 1 2.19038e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 87.00 Neigh | 0.019271 | 0.019271 | 0.019271 | 0.0 | 1.61 Comm | 0.033036 | 0.033036 | 0.033036 | 0.0 | 2.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.09 Other | | 0.1016 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 42 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 : 49018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49018 -395.27201 -395.27201 306.26306 206.41072 261.92732 450.45115 -395.27201 0 49100 -395.2744 -395.2744 0.85696505 6.6891586 -6.2056011 2.0873377 -395.2744 0 49200 -395.27444 -395.27444 2.0115886 1.8189102 2.1504478 2.0654078 -395.27444 0 49300 -395.27444 -395.27444 -0.48322247 -0.59483734 -0.39567952 -0.45915056 -395.27444 0 49400 -395.27444 -395.27444 -0.00012998634 -0.0064041128 0.0052289596 0.00078519414 -395.27444 0 49500 -395.27444 -395.27444 -5.2920018e-08 2.3326803e-07 -6.4651446e-07 2.5448638e-07 -395.27444 0 49600 -395.27444 -395.27444 -2.9845836e-09 4.6209565e-09 -1.506032e-08 1.4856126e-09 -395.27444 0 49700 -395.27444 -395.27444 2.7945876e-09 1.0878883e-08 -4.0836873e-10 -2.0867514e-09 -395.27444 0 49759 -395.27444 -395.27444 -3.8765721e-09 -4.3224982e-09 -3.9728471e-09 -3.334371e-09 -395.27444 0 Loop time of 0.904295 on 1 procs for 741 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272009061 -395.27444108 -395.27444108 Force two-norm initial, final = 0.684637 9.36133e-12 Force max component initial, final = 0.540565 5.18909e-12 Final line search alpha, max atom move = 1 5.18909e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74644 | 0.74644 | 0.74644 | 0.0 | 82.54 Neigh | 0.056392 | 0.056392 | 0.056392 | 0.0 | 6.24 Comm | 0.026581 | 0.026581 | 0.026581 | 0.0 | 2.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.07395 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49759 -395.21302 -395.21302 212.81748 103.54422 214.05592 320.85228 -395.21302 0 49800 -395.2142 -395.2142 1.8613077 3.8330689 6.4746747 -4.7238206 -395.2142 0 49900 -395.21426 -395.21426 2.0799643 2.4238748 1.9465021 1.869516 -395.21426 0 50000 -395.21426 -395.21426 -1.8968602 -3.0921191 0.086881856 -2.6853433 -395.21426 0 50100 -395.21426 -395.21426 -0.016702003 -0.017075002 -0.018167847 -0.01486316 -395.21426 0 50200 -395.21426 -395.21426 -8.9506655e-07 -1.3827022e-06 -5.3894857e-07 -7.6354889e-07 -395.21426 0 50247 -395.21426 -395.21426 1.6186546e-07 1.365323e-07 1.2454955e-07 2.2451455e-07 -395.21426 0 Loop time of 0.577843 on 1 procs for 488 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 = -395.21302377 -395.214263929 -395.214263929 Force two-norm initial, final = 0.487271 3.49685e-10 Force max component initial, final = 0.385207 2.69569e-10 Final line search alpha, max atom move = 1 2.69569e-10 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48158 | 0.48158 | 0.48158 | 0.0 | 83.34 Neigh | 0.032516 | 0.032516 | 0.032516 | 0.0 | 5.63 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.08 Other | | 0.04645 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50247 -395.16341 -395.16341 131.4133 29.534411 145.27734 219.42815 -395.16341 0 50300 -395.16394 -395.16394 3.121347 4.8314332 4.1301331 0.40247485 -395.16394 0 50400 -395.16397 -395.16397 0.10930326 0.88323076 -0.63888548 0.083564501 -395.16397 0 50500 -395.16397 -395.16397 0.10287555 0.093007887 0.30405769 -0.088438936 -395.16397 0 50600 -395.16397 -395.16397 0.16490978 0.22033394 0.052371999 0.22202339 -395.16397 0 50700 -395.16397 -395.16397 0.0008969162 0.0077163491 -0.0025374003 -0.0024882001 -395.16397 0 50800 -395.16397 -395.16397 1.4080779e-05 2.1639475e-05 9.910057e-06 1.0692805e-05 -395.16397 0 50900 -395.16397 -395.16397 4.5566647e-07 4.7326645e-07 4.5137674e-07 4.4235621e-07 -395.16397 0 51000 -395.16397 -395.16397 -1.1261331e-07 -1.7303897e-07 -1.1522562e-07 -4.9575346e-08 -395.16397 0 51100 -395.16397 -395.16397 -3.21637e-09 -2.237485e-09 -3.0255977e-09 -4.3860272e-09 -395.16397 0 51101 -395.16397 -395.16397 -5.1953662e-10 -2.2957574e-09 -6.2443955e-10 1.3615871e-09 -395.16397 0 Loop time of 0.943317 on 1 procs for 854 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163408939 -395.163968104 -395.163968104 Force two-norm initial, final = 0.322448 3.53705e-12 Force max component initial, final = 0.263525 2.75783e-12 Final line search alpha, max atom move = 1 2.75783e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82354 | 0.82354 | 0.82354 | 0.0 | 87.30 Neigh | 0.016113 | 0.016113 | 0.016113 | 0.0 | 1.71 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 2.70 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.07727 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24008 ave 24008 max 24008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24008 Ave neighs/atom = 206.966 Neighbor list builds = 34 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 : 51101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51101 -395.12865 -395.12865 67.327261 -6.6929337 62.415104 146.25961 -395.12865 0 51200 -395.12886 -395.12886 -1.5886963 -3.0892534 -1.8888551 0.21201956 -395.12886 0 51300 -395.12886 -395.12886 -0.037232233 -0.010729727 0.096325964 -0.19729294 -395.12886 0 51400 -395.12886 -395.12886 -0.013575068 -0.015101669 -0.013530939 -0.012092596 -395.12886 0 51500 -395.12886 -395.12886 0.002355012 0.025003726 0.019195699 -0.037134389 -395.12886 0 51594 -395.12886 -395.12886 -0.00016017639 -0.00017027691 -0.00016380426 -0.00014644799 -395.12886 0 Loop time of 0.561427 on 1 procs for 493 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128650578 -395.128861701 -395.128861701 Force two-norm initial, final = 0.193247 3.42564e-07 Force max component initial, final = 0.175691 2.04576e-07 Final line search alpha, max atom move = 1 2.04576e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48074 | 0.48074 | 0.48074 | 0.0 | 85.63 Neigh | 0.01884 | 0.01884 | 0.01884 | 0.0 | 3.36 Comm | 0.015673 | 0.015673 | 0.015673 | 0.0 | 2.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.08 Other | | 0.04567 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51594 -395.11225 -395.11225 6.4360873 -29.863481 -28.328495 77.500238 -395.11225 0 51600 -395.11227 -395.11227 -1.7563428 -2.9029123 -1.523004 -0.84311228 -395.11227 0 51700 -395.11229 -395.11229 0.063932288 0.22841945 0.11581856 -0.15244115 -395.11229 0 51800 -395.11229 -395.11229 0.011273857 0.24226612 -0.18109934 -0.027345209 -395.11229 0 51900 -395.11229 -395.11229 -0.0053788174 -0.0089211869 -0.0060475756 -0.0011676897 -395.11229 0 52000 -395.11229 -395.11229 -0.00012738469 -0.00012273004 -0.0001287623 -0.00013066172 -395.11229 0 52049 -395.11229 -395.11229 -1.2366866e-06 -5.1300377e-07 -7.6983966e-06 4.5013405e-06 -395.11229 0 Loop time of 0.522277 on 1 procs for 455 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112248549 -395.112292433 -395.112292433 Force two-norm initial, final = 0.106062 1.0779e-08 Force max component initial, final = 0.0931073 9.2494e-09 Final line search alpha, max atom move = 1 9.2494e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45518 | 0.45518 | 0.45518 | 0.0 | 87.15 Neigh | 0.0089588 | 0.0089588 | 0.0089588 | 0.0 | 1.72 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.04352 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 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 : 52049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52049 -395.11423 -395.11423 -60.838632 -62.804128 -119.30398 -0.40778506 -395.11423 0 52100 -395.11433 -395.11433 0.035561055 0.49876698 -0.5626054 0.17052159 -395.11433 0 52200 -395.11433 -395.11433 -0.35177712 -0.28209766 -0.15595814 -0.61727555 -395.11433 0 52300 -395.11433 -395.11433 -0.19587208 -0.29948477 -0.18812504 -0.10000643 -395.11433 0 52400 -395.11433 -395.11433 -0.098902125 -0.054583642 -0.081302291 -0.16082044 -395.11433 0 52500 -395.11433 -395.11433 -0.020461546 -0.01293286 -0.053017652 0.0045658742 -395.11433 0 52600 -395.11433 -395.11433 -0.0033808583 -0.053847669 0.050687426 -0.0069823321 -395.11433 0 52700 -395.11433 -395.11433 0.013665368 0.012597745 0.015885947 0.01251241 -395.11433 0 52800 -395.11433 -395.11433 3.2149089e-06 6.8759256e-05 0.00012307318 -0.00018218771 -395.11433 0 52900 -395.11433 -395.11433 1.1423901e-07 2.4048471e-07 2.6364373e-10 1.0196868e-07 -395.11433 0 53000 -395.11433 -395.11433 1.3714872e-08 5.4098157e-09 1.942531e-08 1.630949e-08 -395.11433 0 53082 -395.11433 -395.11433 3.4998375e-10 1.0471957e-09 -6.4427291e-11 6.7182837e-11 -395.11433 0 Loop time of 1.11346 on 1 procs for 1033 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11422759 -395.114328641 -395.114328641 Force two-norm initial, final = 0.164737 2.1564e-12 Force max component initial, final = 0.143332 1.25804e-12 Final line search alpha, max atom move = 1 1.25804e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98798 | 0.98798 | 0.98798 | 0.0 | 88.73 Neigh | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.16 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 2.67 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.09279 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 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 : 53082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53082 -395.13157 -395.13157 -140.81179 -123.18094 -199.98514 -99.269299 -395.13157 0 53100 -395.13198 -395.13198 2.8310855 -4.8634583 8.2663178 5.0903969 -395.13198 0 53200 -395.13204 -395.13204 0.37043882 0.41648505 0.37326048 0.32157094 -395.13204 0 53300 -395.13204 -395.13204 0.65311138 0.45793465 0.53670458 0.96469491 -395.13204 0 53400 -395.13204 -395.13204 -0.090502211 0.066810808 0.063248832 -0.40156627 -395.13204 0 53453 -395.13204 -395.13204 0.042470404 -0.02928102 0.042676523 0.11401571 -395.13204 0 Loop time of 0.430421 on 1 procs for 371 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131567353 -395.132042768 -395.132042768 Force two-norm initial, final = 0.312018 0.000168615 Force max component initial, final = 0.240238 0.000136936 Final line search alpha, max atom move = 1 0.000136936 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37116 | 0.37116 | 0.37116 | 0.0 | 86.23 Neigh | 0.012357 | 0.012357 | 0.012357 | 0.0 | 2.87 Comm | 0.011768 | 0.011768 | 0.011768 | 0.0 | 2.73 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.08 Other | | 0.03471 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53453 -395.16014 -395.16014 -233.75432 -215.06065 -257.54802 -228.65429 -395.16014 0 53500 -395.16147 -395.16147 -7.4845017 5.5353369 -9.3555042 -18.633338 -395.16147 0 53600 -395.16155 -395.16155 2.0519129 1.6231473 2.1738338 2.3587578 -395.16155 0 53700 -395.16156 -395.16156 -0.17398764 -1.0809638 0.10596699 0.45303389 -395.16156 0 53800 -395.16156 -395.16156 -0.10060754 -0.45632331 0.19702389 -0.042523193 -395.16156 0 53900 -395.16156 -395.16156 -0.0076310266 -0.0064955975 -0.0059237078 -0.010473774 -395.16156 0 54000 -395.16156 -395.16156 0.00031536424 0.00020450011 0.00030415388 0.00043743874 -395.16156 0 54100 -395.16156 -395.16156 -4.3979469e-06 -4.9332135e-06 -4.9477288e-06 -3.3128985e-06 -395.16156 0 54135 -395.16156 -395.16156 4.0373932e-09 2.5553702e-08 3.8666745e-08 -5.2108267e-08 -395.16156 0 Loop time of 0.798386 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160144977 -395.161557137 -395.161557137 Force two-norm initial, final = 0.497206 4.9729e-10 Force max component initial, final = 0.309312 8.84402e-11 Final line search alpha, max atom move = 1 8.84402e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68216 | 0.68216 | 0.68216 | 0.0 | 85.44 Neigh | 0.029665 | 0.029665 | 0.029665 | 0.0 | 3.72 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.76 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.06379 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 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 : 54135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54135 -395.19748 -395.19748 -288.59564 -267.43964 -278.58578 -319.76149 -395.19748 0 54200 -395.19946 -395.19946 -2.0198357 -0.38629648 -4.3511836 -1.3220271 -395.19946 0 54300 -395.19951 -395.19951 0.13838888 0.28377333 0.032094659 0.099298655 -395.19951 0 54400 -395.19951 -395.19951 0.0084238102 0.0034841914 0.0026294003 0.019157839 -395.19951 0 54500 -395.19951 -395.19951 9.093818e-06 -0.00082842621 2.4363371e-05 0.00083134429 -395.19951 0 54600 -395.19951 -395.19951 1.3448677e-07 1.4622713e-07 1.2553853e-07 1.3169466e-07 -395.19951 0 54700 -395.19951 -395.19951 -1.8171626e-10 1.0960162e-09 -1.9037501e-09 2.6258512e-10 -395.19951 0 54713 -395.19951 -395.19951 -8.6586988e-10 -1.9525756e-09 1.4380653e-09 -2.0830993e-09 -395.19951 0 Loop time of 0.693051 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.197481623 -395.199509841 -395.199509841 Force two-norm initial, final = 0.613816 3.91777e-12 Force max component initial, final = 0.383876 2.5002e-12 Final line search alpha, max atom move = 1 2.5002e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57625 | 0.57625 | 0.57625 | 0.0 | 83.15 Neigh | 0.04148 | 0.04148 | 0.04148 | 0.0 | 5.99 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05458 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 78 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 : 54713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54713 -395.23499 -395.23499 -221.31293 -181.51094 -257.8877 -224.54016 -395.23499 0 54800 -395.23583 -395.23583 -3.5749315 -5.1751209 3.7364304 -9.2861041 -395.23583 0 54900 -395.23585 -395.23585 -0.13553736 -0.47070933 -0.086607488 0.15070475 -395.23585 0 55000 -395.23585 -395.23585 -1.1037505 -1.7356363 -1.149754 -0.4258612 -395.23585 0 55100 -395.23585 -395.23585 -0.044123626 -0.049247582 -0.055517462 -0.027605833 -395.23585 0 55200 -395.23585 -395.23585 0.022786971 0.0016499123 -0.14119984 0.20791084 -395.23585 0 55300 -395.23585 -395.23585 1.2589455e-06 3.9872079e-05 2.1664276e-05 -5.7759518e-05 -395.23585 0 55400 -395.23585 -395.23585 -6.2669972e-07 -2.0689349e-05 7.0885819e-06 1.1720668e-05 -395.23585 0 55455 -395.23585 -395.23585 1.3361923e-07 -3.9792792e-06 4.6166726e-06 -2.365357e-07 -395.23585 0 Loop time of 0.904009 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 = -395.234992934 -395.235849957 -395.235849957 Force two-norm initial, final = 0.471569 7.38829e-09 Force max component initial, final = 0.309457 5.53893e-09 Final line search alpha, max atom move = 1 5.53893e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 83.47 Neigh | 0.053262 | 0.053262 | 0.053262 | 0.0 | 5.89 Comm | 0.025322 | 0.025322 | 0.025322 | 0.0 | 2.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.08 Other | | 0.06995 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55455 -395.26093 -395.26093 -150.45505 -105.36062 -205.82846 -140.17607 -395.26093 0 55500 -395.26123 -395.26123 -6.0771555 4.7504089 -17.327898 -5.653978 -395.26123 0 55600 -395.26125 -395.26125 1.1898487 1.0464605 1.4354256 1.0876601 -395.26125 0 55700 -395.26125 -395.26125 -0.0011617602 -0.036202379 -0.016692647 0.049409745 -395.26125 0 55800 -395.26125 -395.26125 -0.0014952189 0.0096540559 0.00023397118 -0.014373684 -395.26125 0 55900 -395.26125 -395.26125 0.00061519944 0.00067011581 0.00046912199 0.00070636051 -395.26125 0 56000 -395.26125 -395.26125 -2.3164404e-06 -7.1028745e-06 -1.1133578e-06 1.266911e-06 -395.26125 0 56100 -395.26125 -395.26125 -1.4114381e-07 8.0017293e-07 -1.2039555e-06 -1.9648893e-08 -395.26125 0 56200 -395.26125 -395.26125 7.012683e-10 9.8759616e-10 1.9734092e-09 -8.5720051e-10 -395.26125 0 56300 -395.26125 -395.26125 -6.4883243e-10 1.7553287e-09 -2.0192314e-09 -1.6825945e-09 -395.26125 0 56332 -395.26125 -395.26125 -1.8441734e-10 9.4612588e-10 -1.717239e-09 2.1786112e-10 -395.26125 0 Loop time of 1.04148 on 1 procs for 877 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 = -395.260928069 -395.261248262 -395.261248262 Force two-norm initial, final = 0.327889 2.47875e-12 Force max component initial, final = 0.246909 2.05985e-12 Final line search alpha, max atom move = 1 2.05985e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91418 | 0.91418 | 0.91418 | 0.0 | 87.78 Neigh | 0.013393 | 0.013393 | 0.013393 | 0.0 | 1.29 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 2.64 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.08 Other | | 0.08532 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 56332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56332 -395.27295 -395.27295 -81.625067 -18.654978 -145.55624 -80.663983 -395.27295 0 56400 -395.27306 -395.27306 -4.6954514 -4.4154001 -4.3176277 -5.3533265 -395.27306 0 56500 -395.27306 -395.27306 0.32040932 0.020435798 0.42857382 0.51221834 -395.27306 0 56600 -395.27306 -395.27306 0.12755011 0.098246031 0.069052989 0.2153513 -395.27306 0 56700 -395.27306 -395.27306 0.045606042 -0.12964462 0.65180009 -0.38533734 -395.27306 0 56800 -395.27306 -395.27306 0.11793625 0.047604631 0.10062733 0.20557678 -395.27306 0 56900 -395.27306 -395.27306 0.0079143803 -0.011755555 0.019748775 0.01574992 -395.27306 0 57000 -395.27306 -395.27306 0.015695804 0.062412328 -0.01649398 0.0011690654 -395.27306 0 57100 -395.27306 -395.27306 0.0018224407 0.02117363 -0.007077152 -0.0086291556 -395.27306 0 57200 -395.27306 -395.27306 1.4486793e-05 2.0101118e-05 4.5864964e-06 1.8772763e-05 -395.27306 0 57300 -395.27306 -395.27306 1.6195618e-08 1.840513e-08 3.3823392e-08 -3.6416685e-09 -395.27306 0 57400 -395.27306 -395.27306 -4.8729197e-08 -4.9274065e-08 -2.9042484e-08 -6.7871041e-08 -395.27306 0 57500 -395.27306 -395.27306 -3.1466947e-10 -1.5643593e-09 -7.2882778e-10 1.3491787e-09 -395.27306 0 57502 -395.27306 -395.27306 -6.0674655e-09 1.1607693e-09 -1.7577688e-09 -1.7605397e-08 -395.27306 0 Loop time of 1.34271 on 1 procs for 1170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272947158 -395.273064735 -395.273064735 Force two-norm initial, final = 0.202724 2.19915e-11 Force max component initial, final = 0.174569 2.1113e-11 Final line search alpha, max atom move = 1 2.1113e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 88.42 Neigh | 0.0086117 | 0.0086117 | 0.0086117 | 0.0 | 0.64 Comm | 0.035161 | 0.035161 | 0.035161 | 0.0 | 2.62 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.08 Other | | 0.1103 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24162 ave 24162 max 24162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24162 Ave neighs/atom = 208.293 Neighbor list builds = 17 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 : 57502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57502 -395.27074 -395.27074 16.422957 120.30599 -86.601867 15.564743 -395.27074 0 57600 -395.27078 -395.27078 0.69712792 -0.16251634 1.8914885 0.36241161 -395.27078 0 57700 -395.27078 -395.27078 0.56470488 0.72760513 -0.32019941 1.2867089 -395.27078 0 57800 -395.27078 -395.27078 0.60263142 0.27760397 0.98842591 0.54186439 -395.27078 0 57900 -395.27078 -395.27078 0.16522073 0.27855828 0.18075979 0.036344114 -395.27078 0 58000 -395.27078 -395.27078 -0.16389925 -0.16185411 -0.15408902 -0.17575463 -395.27078 0 58100 -395.27078 -395.27078 -0.3890023 -0.39188447 -0.26788524 -0.5072372 -395.27078 0 58200 -395.27078 -395.27078 -0.17680965 -0.25398707 -0.17659569 -0.099846189 -395.27078 0 58300 -395.27078 -395.27078 -0.046951309 -0.036458173 -0.078278749 -0.026117005 -395.27078 0 58400 -395.27078 -395.27078 -0.015280746 -0.016736499 -0.06118619 0.03208045 -395.27078 0 58500 -395.27078 -395.27078 -0.00046173519 -0.0012781594 -0.00090789064 0.00080084449 -395.27078 0 58600 -395.27078 -395.27078 -1.7272123e-05 -3.159823e-05 -6.7024591e-06 -1.3515681e-05 -395.27078 0 58700 -395.27078 -395.27078 3.7737885e-08 1.1577785e-08 2.804473e-08 7.359114e-08 -395.27078 0 58787 -395.27078 -395.27078 -7.3295815e-08 -8.7354474e-08 -6.6043607e-08 -6.6489365e-08 -395.27078 0 Loop time of 1.4729 on 1 procs for 1285 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 = -395.270736402 -395.270782068 -395.270782068 Force two-norm initial, final = 0.179212 1.64859e-10 Force max component initial, final = 0.144268 1.04737e-10 Final line search alpha, max atom move = 1 1.04737e-10 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 88.78 Neigh | 0.0026569 | 0.0026569 | 0.0026569 | 0.0 | 0.18 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 2.63 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.08 Other | | 0.1224 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 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 : 58787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58787 -395.25252 -395.25252 142.74383 291.31135 -31.107983 168.02812 -395.25252 0 58800 -395.25293 -395.25293 14.20388 -21.111389 38.452819 25.270211 -395.25293 0 58900 -395.25301 -395.25301 0.69755104 1.4801745 0.85616354 -0.24368497 -395.25301 0 59000 -395.25301 -395.25301 0.53681714 0.77179835 -0.49334761 1.3320007 -395.25301 0 59100 -395.25301 -395.25301 0.32672754 0.23982794 0.38096035 0.35939433 -395.25301 0 59200 -395.25301 -395.25301 -0.026269223 -0.032364556 -0.019936245 -0.026506869 -395.25301 0 59300 -395.25301 -395.25301 -1.703303e-05 -1.50718e-05 -1.8500538e-05 -1.7526751e-05 -395.25301 0 59400 -395.25301 -395.25301 -2.4598564e-08 -2.7297459e-08 -3.0074829e-08 -1.6423403e-08 -395.25301 0 59500 -395.25301 -395.25301 -1.0736765e-09 -9.4779737e-10 -9.5924387e-10 -1.3139882e-09 -395.25301 0 59600 -395.25301 -395.25301 1.1782854e-09 1.0753698e-09 -1.4002391e-11 2.4734888e-09 -395.25301 0 59629 -395.25301 -395.25301 1.0786842e-09 8.2898552e-10 2.6140201e-09 -2.069531e-10 -395.25301 0 Loop time of 0.979126 on 1 procs for 842 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 = -395.252521276 -395.253013252 -395.253013252 Force two-norm initial, final = 0.409375 3.42862e-12 Force max component initial, final = 0.349342 3.13604e-12 Final line search alpha, max atom move = 1 3.13604e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85833 | 0.85833 | 0.85833 | 0.0 | 87.66 Neigh | 0.014855 | 0.014855 | 0.014855 | 0.0 | 1.52 Comm | 0.02591 | 0.02591 | 0.02591 | 0.0 | 2.65 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.08 Other | | 0.07905 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 208.241 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 : 59629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59629 -395.21559 -395.21559 271.44768 457.83008 17.674629 338.83835 -395.21559 0 59700 -395.21722 -395.21722 7.2623851 6.4171161 9.438354 5.9316852 -395.21722 0 59800 -395.21727 -395.21727 -2.7154223 -3.6155908 -2.3228187 -2.2078573 -395.21727 0 59900 -395.21727 -395.21727 0.032902341 0.058663371 -0.14807336 0.18811701 -395.21727 0 60000 -395.21727 -395.21727 -0.13006562 -0.25272971 -0.080298676 -0.057168464 -395.21727 0 60100 -395.21727 -395.21727 -0.0067726774 -0.020687272 0.021171072 -0.020801832 -395.21727 0 60200 -395.21727 -395.21727 -1.0512267e-05 -1.6135375e-05 -3.5269368e-05 1.9867943e-05 -395.21727 0 60300 -395.21727 -395.21727 2.6406508e-06 2.7923595e-06 9.2686455e-06 -4.1390525e-06 -395.21727 0 60400 -395.21727 -395.21727 2.7711829e-09 -7.9100855e-09 6.1645467e-08 -4.5421833e-08 -395.21727 0 60437 -395.21727 -395.21727 1.9822245e-09 1.0469529e-09 -1.4590511e-09 6.3587717e-09 -395.21727 0 Loop time of 0.944121 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.215588652 -395.217269908 -395.217269908 Force two-norm initial, final = 0.693782 9.56662e-12 Force max component initial, final = 0.549144 7.62829e-12 Final line search alpha, max atom move = 1 7.62829e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82259 | 0.82259 | 0.82259 | 0.0 | 87.13 Neigh | 0.019147 | 0.019147 | 0.019147 | 0.0 | 2.03 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.66 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.0763 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 37 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 : 60437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60437 -395.16028 -395.16028 325.89586 480.11022 49.435494 448.14187 -395.16028 0 60500 -395.16307 -395.16307 -27.239439 -49.9555 -10.523048 -21.239769 -395.16307 0 60600 -395.16316 -395.16316 1.7664533 7.5853232 0.14375457 -2.429718 -395.16316 0 60700 -395.16316 -395.16316 0.21823412 0.1319163 0.26608905 0.25669702 -395.16316 0 60800 -395.16316 -395.16316 -0.001339337 0.00077203936 -0.00021054177 -0.0045795087 -395.16316 0 60900 -395.16316 -395.16316 -2.1251726e-07 -4.155877e-07 2.9315698e-08 -2.5127979e-07 -395.16316 0 60942 -395.16316 -395.16316 -2.4090052e-08 -1.7484434e-08 -2.9346817e-08 -2.5438904e-08 -395.16316 0 Loop time of 0.630712 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160277926 -395.163164672 -395.163164672 Force two-norm initial, final = 0.806369 6.71543e-11 Force max component initial, final = 0.576079 3.52367e-11 Final line search alpha, max atom move = 1 3.52367e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51481 | 0.51481 | 0.51481 | 0.0 | 81.62 Neigh | 0.047454 | 0.047454 | 0.047454 | 0.0 | 7.52 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 2.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.04912 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24148 ave 24148 max 24148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24148 Ave neighs/atom = 208.172 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60942 -395.09215 -395.09215 308.50478 337.91003 78.332535 509.27177 -395.09215 0 61000 -395.09631 -395.09631 -5.1341801 -6.0347064 -5.4184679 -3.9493659 -395.09631 0 61100 -395.09643 -395.09643 -4.8673918 -5.1071635 -5.5920013 -3.9030105 -395.09643 0 61200 -395.09644 -395.09644 -0.070787475 -0.045461263 -0.076148823 -0.090752341 -395.09644 0 61300 -395.09644 -395.09644 0.019890274 0.12506154 -0.1142619 0.048871182 -395.09644 0 61400 -395.09644 -395.09644 -2.1910454e-05 -0.00028678106 -0.00030862703 0.00052967673 -395.09644 0 61500 -395.09644 -395.09644 -1.9878439e-06 -2.4045107e-06 -1.455365e-06 -2.1036561e-06 -395.09644 0 61600 -395.09644 -395.09644 -2.1183829e-08 -2.8341949e-08 -2.0471351e-08 -1.4738188e-08 -395.09644 0 61700 -395.09644 -395.09644 -9.8908668e-09 -7.0410873e-09 -1.6748414e-08 -5.8830991e-09 -395.09644 0 61776 -395.09644 -395.09644 -9.3344748e-10 1.7435443e-10 -2.0983544e-09 -8.7634253e-10 -395.09644 0 Loop time of 0.967117 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092150975 -395.096435806 -395.096435806 Force two-norm initial, final = 0.76324 3.15949e-12 Force max component initial, final = 0.611345 2.52048e-12 Final line search alpha, max atom move = 1 2.52048e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82711 | 0.82711 | 0.82711 | 0.0 | 85.52 Neigh | 0.035301 | 0.035301 | 0.035301 | 0.0 | 3.65 Comm | 0.026883 | 0.026883 | 0.026883 | 0.0 | 2.78 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.08 Other | | 0.07687 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24136 ave 24136 max 24136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24136 Ave neighs/atom = 208.069 Neighbor list builds = 73 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 : 61776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61776 -395.0221 -395.0221 275.51235 137.44713 122.9742 566.11572 -395.0221 0 61800 -395.02775 -395.02775 -57.042347 -61.722395 -52.378987 -57.025658 -395.02775 0 61900 -395.02862 -395.02862 0.20767279 2.2514997 -10.299124 8.6706423 -395.02862 0 62000 -395.02864 -395.02864 0.31617288 1.4179885 -0.061867362 -0.40760251 -395.02864 0 62100 -395.02864 -395.02864 -0.019668046 -0.05061215 -0.059004075 0.050612087 -395.02864 0 62200 -395.02864 -395.02864 -0.052037231 -0.049428508 -0.044040313 -0.062642871 -395.02864 0 62300 -395.02864 -395.02864 -3.9571371e-07 1.2015843e-06 1.433031e-06 -3.8217565e-06 -395.02864 0 62400 -395.02864 -395.02864 1.4042807e-06 2.0239748e-06 3.8836371e-06 -1.6947699e-06 -395.02864 0 62500 -395.02864 -395.02864 -1.4420143e-07 -8.807884e-08 -4.5696453e-07 1.1243907e-07 -395.02864 0 62600 -395.02864 -395.02864 3.5485396e-09 -7.9732243e-09 1.6346774e-08 2.2720692e-09 -395.02864 0 62614 -395.02864 -395.02864 6.1770232e-09 1.4072472e-08 1.6445355e-09 2.8140618e-09 -395.02864 0 Loop time of 1.03528 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.022098534 -395.028636992 -395.028636992 Force two-norm initial, final = 0.746966 1.76073e-11 Force max component initial, final = 0.679923 1.69134e-11 Final line search alpha, max atom move = 1 1.69134e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86299 | 0.86299 | 0.86299 | 0.0 | 83.36 Neigh | 0.060276 | 0.060276 | 0.060276 | 0.0 | 5.82 Comm | 0.02969 | 0.02969 | 0.02969 | 0.0 | 2.87 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.08 Other | | 0.08127 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62614 -394.96058 -394.96058 159.82785 -104.03779 127.96609 455.55526 -394.96058 0 62700 -394.9653 -394.9653 3.7619992 -20.895219 34.6504 -2.4691833 -394.9653 0 62800 -394.96538 -394.96538 0.33899603 0.50005406 -0.18889894 0.70583298 -394.96538 0 62900 -394.96539 -394.96539 0.29780755 0.35395865 -0.0015780306 0.54104203 -394.96539 0 63000 -394.96539 -394.96539 0.013979447 0.014485403 0.013964936 0.013488004 -394.96539 0 63100 -394.96539 -394.96539 0.00069818591 0.00050636799 0.00078869207 0.00079949768 -394.96539 0 63200 -394.96539 -394.96539 4.6868718e-05 3.0522788e-05 -7.6286207e-05 0.00018636957 -394.96539 0 63223 -394.96539 -394.96539 -1.1397656e-05 -1.6941619e-05 -3.6617754e-06 -1.3589574e-05 -394.96539 0 Loop time of 0.755431 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960582195 -394.965387152 -394.965387152 Force two-norm initial, final = 0.612474 4.56738e-08 Force max component initial, final = 0.547452 2.03745e-08 Final line search alpha, max atom move = 1 2.03745e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62313 | 0.62313 | 0.62313 | 0.0 | 82.49 Neigh | 0.050851 | 0.050851 | 0.050851 | 0.0 | 6.73 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.08 Other | | 0.05871 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63223 -394.90008 -394.90008 50.498853 -252.85455 102.3616 301.98952 -394.90008 0 63300 -394.90268 -394.90268 -3.4959726 0.019446852 -4.22713 -6.2802348 -394.90268 0 63400 -394.90271 -394.90271 0.068590425 0.12020229 0.075146929 0.010422056 -394.90271 0 63500 -394.90271 -394.90271 0.112795 0.20336654 0.27184978 -0.13683131 -394.90271 0 63600 -394.90271 -394.90271 0.081444394 0.18317794 0.18216955 -0.12101431 -394.90271 0 63700 -394.90271 -394.90271 -0.14411665 -0.33144714 0.16618655 -0.26708936 -394.90271 0 63800 -394.90271 -394.90271 -0.0025573022 -0.015916148 0.0063123393 0.0019319016 -394.90271 0 63900 -394.90271 -394.90271 0.0024266878 0.0015302439 0.0035057829 0.0022440367 -394.90271 0 64000 -394.90271 -394.90271 -2.683487e-09 5.1374523e-07 -4.3935365e-07 -8.2442043e-08 -394.90271 0 64026 -394.90271 -394.90271 2.2533249e-07 2.3038782e-07 2.4781867e-07 1.9779099e-07 -394.90271 0 Loop time of 1.00462 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.900079956 -394.902712325 -394.902712325 Force two-norm initial, final = 0.510991 5.6356e-10 Force max component initial, final = 0.363042 2.97901e-10 Final line search alpha, max atom move = 1 2.97901e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85478 | 0.85478 | 0.85478 | 0.0 | 85.08 Neigh | 0.036635 | 0.036635 | 0.036635 | 0.0 | 3.65 Comm | 0.028423 | 0.028423 | 0.028423 | 0.0 | 2.83 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.08 Other | | 0.08379 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64026 -394.83987 -394.83987 71.925862 -175.7164 89.838022 301.65596 -394.83987 0 64100 -394.84252 -394.84252 -5.5625605 -6.4285539 -4.8547936 -5.4043339 -394.84252 0 64200 -394.84255 -394.84255 -0.95564016 -0.63166279 -1.5384319 -0.69682574 -394.84255 0 64300 -394.84255 -394.84255 -0.81402814 -0.94870272 -0.53921039 -0.95417131 -394.84255 0 64400 -394.84255 -394.84255 -0.074601892 0.01063823 -0.012216005 -0.2222279 -394.84255 0 64500 -394.84255 -394.84255 -0.043582212 -0.16734012 0.081491916 -0.044898431 -394.84255 0 64600 -394.84255 -394.84255 -0.0032785967 -0.0038773973 0.0031422614 -0.0091006543 -394.84255 0 64700 -394.84255 -394.84255 -0.00019207623 -0.00062167605 -0.00037274937 0.00041819672 -394.84255 0 64800 -394.84255 -394.84255 -8.5669244e-08 -3.8512284e-07 -5.2949809e-07 6.5761319e-07 -394.84255 0 64864 -394.84255 -394.84255 -4.3621219e-09 1.2916714e-09 -2.2743565e-08 8.3655283e-09 -394.84255 0 Loop time of 1.04657 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839872671 -394.842548872 -394.842548872 Force two-norm initial, final = 0.458879 3.68052e-11 Force max component initial, final = 0.362704 2.73469e-11 Final line search alpha, max atom move = 1 2.73469e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89567 | 0.89567 | 0.89567 | 0.0 | 85.58 Neigh | 0.032978 | 0.032978 | 0.032978 | 0.0 | 3.15 Comm | 0.029108 | 0.029108 | 0.029108 | 0.0 | 2.78 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.09 Other | | 0.08771 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24027 ave 24027 max 24027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24027 Ave neighs/atom = 207.129 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 : 64864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64864 -394.78673 -394.78673 113.99063 -76.61771 82.620403 335.96919 -394.78673 0 64900 -394.78954 -394.78954 49.301178 25.846972 91.047669 31.008892 -394.78954 0 65000 -394.78973 -394.78973 9.8831636 5.2278377 14.033044 10.388609 -394.78973 0 65100 -394.78974 -394.78974 0.072067019 -0.01384485 0.22231348 0.0077324223 -394.78974 0 65200 -394.78974 -394.78974 0.04019451 -0.017289081 0.02941353 0.10845908 -394.78974 0 65300 -394.78974 -394.78974 8.0441788e-05 0.00012122054 -6.4442313e-05 0.00018454714 -394.78974 0 65400 -394.78974 -394.78974 -2.3172237e-08 4.3951865e-06 -2.7280972e-07 -4.1918935e-06 -394.78974 0 65500 -394.78974 -394.78974 -6.1096579e-07 6.8602515e-07 -1.9418117e-06 -5.7711086e-07 -394.78974 0 65600 -394.78974 -394.78974 1.2597475e-08 -5.053524e-08 1.1695394e-07 -2.862628e-08 -394.78974 0 65673 -394.78974 -394.78974 8.4439866e-09 5.3969989e-09 6.0736116e-09 1.3861349e-08 -394.78974 0 Loop time of 0.98367 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786727524 -394.789737454 -394.789737454 Force two-norm initial, final = 0.454604 1.96694e-11 Force max component initial, final = 0.404047 1.66691e-11 Final line search alpha, max atom move = 1 1.66691e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83339 | 0.83339 | 0.83339 | 0.0 | 84.72 Neigh | 0.041614 | 0.041614 | 0.041614 | 0.0 | 4.23 Comm | 0.02769 | 0.02769 | 0.02769 | 0.0 | 2.81 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.07996 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65673 -394.74387 -394.74387 142.23942 -11.41689 72.442634 365.69251 -394.74387 0 65700 -394.7467 -394.7467 12.924155 11.704488 12.16728 14.900698 -394.7467 0 65800 -394.74696 -394.74696 5.1078627 13.271512 -4.2909911 6.3430675 -394.74696 0 65900 -394.74697 -394.74697 0.26125753 0.026945524 0.20405173 0.55277533 -394.74697 0 66000 -394.74697 -394.74697 -0.032253843 -0.034419915 -0.020852563 -0.04148905 -394.74697 0 66100 -394.74697 -394.74697 -0.009362042 -0.010101893 -0.0082192496 -0.0097649837 -394.74697 0 66200 -394.74697 -394.74697 -0.00015897849 -0.00013729118 -0.00016705742 -0.00017258688 -394.74697 0 66300 -394.74697 -394.74697 -6.6611752e-06 -1.2788683e-05 -8.6607291e-06 1.4658864e-06 -394.74697 0 66400 -394.74697 -394.74697 -3.0131273e-05 -3.0837532e-05 -2.9438689e-05 -3.0117598e-05 -394.74697 0 66500 -394.74697 -394.74697 -1.7895323e-07 -1.8655425e-07 -1.3384981e-07 -2.1645562e-07 -394.74697 0 66600 -394.74697 -394.74697 2.7692751e-09 2.4855053e-09 6.7146277e-09 -8.9230761e-10 -394.74697 0 66700 -394.74697 -394.74697 1.2560427e-10 1.0934741e-09 6.4662652e-11 -7.8132397e-10 -394.74697 0 66721 -394.74697 -394.74697 -8.13182e-10 7.8348288e-10 -2.0464733e-09 -1.1765556e-09 -394.74697 0 Loop time of 1.25603 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74386916 -394.746971726 -394.746971726 Force two-norm initial, final = 0.475431 3.06795e-12 Force max component initial, final = 0.439917 2.46242e-12 Final line search alpha, max atom move = 1 2.46242e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 85.31 Neigh | 0.04588 | 0.04588 | 0.04588 | 0.0 | 3.65 Comm | 0.035222 | 0.035222 | 0.035222 | 0.0 | 2.80 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1022 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66721 -394.71219 -394.71219 155.3155 28.746736 54.788748 382.41101 -394.71219 0 66800 -394.71498 -394.71498 6.0045537 11.480672 -0.44659026 6.9795795 -394.71498 0 66900 -394.71503 -394.71503 0.90048388 -0.063303958 2.007194 0.75756159 -394.71503 0 67000 -394.71503 -394.71503 0.49131021 -0.14905772 0.88190065 0.7410877 -394.71503 0 67100 -394.71503 -394.71503 0.010743315 -0.34724779 -0.41028505 0.78976278 -394.71503 0 67200 -394.71503 -394.71503 -0.021468916 -0.0099804213 -0.013144932 -0.041281394 -394.71503 0 67300 -394.71503 -394.71503 -0.003448917 0.00014179895 -0.0011177061 -0.0093708438 -394.71503 0 67400 -394.71503 -394.71503 -0.0017465731 0.0017145543 0.0062796888 -0.013233962 -394.71503 0 67500 -394.71503 -394.71503 -0.0008059435 -0.00060883658 -0.00095894824 -0.00085004567 -394.71503 0 67600 -394.71503 -394.71503 -9.707186e-08 -6.2107064e-07 4.4254112e-07 -1.1268607e-07 -394.71503 0 67691 -394.71503 -394.71503 1.2294767e-09 -1.7436761e-08 1.4340257e-08 6.7849346e-09 -394.71503 0 Loop time of 1.15535 on 1 procs for 970 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.712191537 -394.715026821 -394.715026821 Force two-norm initial, final = 0.488404 3.20883e-11 Force max component initial, final = 0.460177 2.09909e-11 Final line search alpha, max atom move = 1 2.09909e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98861 | 0.98861 | 0.98861 | 0.0 | 85.57 Neigh | 0.037259 | 0.037259 | 0.037259 | 0.0 | 3.22 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.81 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.09584 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 72 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 : 67691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67691 -394.69103 -394.69103 151.12918 48.641511 29.922541 374.82349 -394.69103 0 67700 -394.69258 -394.69258 -11.470717 -26.637663 -27.170155 19.395669 -394.69258 0 67800 -394.69325 -394.69325 3.8638846 -3.2117238 10.478132 4.3252452 -394.69325 0 67900 -394.69326 -394.69326 0.3009908 0.83772711 -0.46943645 0.53468173 -394.69326 0 68000 -394.69326 -394.69326 0.10802491 -0.28772002 0.17925294 0.43254182 -394.69326 0 68100 -394.69326 -394.69326 0.018187883 0.02360129 0.091869293 -0.060906933 -394.69326 0 68182 -394.69326 -394.69326 -0.0075631793 -0.0096049936 0.005917768 -0.019002312 -394.69326 0 Loop time of 0.622304 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691033775 -394.693262896 -394.693262896 Force two-norm initial, final = 0.473034 2.66829e-05 Force max component initial, final = 0.451197 2.28731e-05 Final line search alpha, max atom move = 1 2.28731e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51269 | 0.51269 | 0.51269 | 0.0 | 82.39 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 6.44 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.97 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.08 Other | | 0.05045 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 78 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 : 68182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68182 -394.67852 -394.67852 121.4294 42.199087 0.96235457 321.12677 -394.67852 0 68200 -394.67968 -394.67968 18.608319 56.692362 -2.8512103 1.9838059 -394.67968 0 68300 -394.67989 -394.67989 -0.10714598 -1.58531 3.3106486 -2.0467766 -394.67989 0 68400 -394.6799 -394.6799 0.13888406 -0.14769423 0.68351145 -0.11916504 -394.6799 0 68500 -394.6799 -394.6799 0.0050738238 -0.048168838 0.036447799 0.02694251 -394.6799 0 68600 -394.6799 -394.6799 -0.00016577469 -0.00018723135 -0.00018207064 -0.00012802207 -394.6799 0 68690 -394.6799 -394.6799 1.0320733e-07 1.856336e-07 3.8717502e-07 -2.6318665e-07 -394.6799 0 Loop time of 0.616858 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678517109 -394.679903806 -394.679903806 Force two-norm initial, final = 0.401417 6.08067e-10 Force max component initial, final = 0.386678 4.66348e-10 Final line search alpha, max atom move = 1 4.66348e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 82.95 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 5.96 Comm | 0.018266 | 0.018266 | 0.018266 | 0.0 | 2.96 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.08 Other | | 0.04953 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68690 -394.67193 -394.67193 70.245739 14.546794 -25.495299 221.68572 -394.67193 0 68700 -394.67234 -394.67234 -36.257528 -55.465195 -50.865747 -2.4416411 -394.67234 0 68800 -394.67252 -394.67252 -2.1883678 1.4121857 -5.7953424 -2.1819467 -394.67252 0 68900 -394.67254 -394.67254 -0.69163698 -0.6570219 -0.33027147 -1.0876176 -394.67254 0 69000 -394.67254 -394.67254 -0.25943465 -0.16637881 -0.11186217 -0.50006299 -394.67254 0 69100 -394.67254 -394.67254 -0.014563468 -0.18251062 -0.23681335 0.37563357 -394.67254 0 69168 -394.67254 -394.67254 0.0045138287 -0.00012466658 0.00033327769 0.013332875 -394.67254 0 Loop time of 0.571153 on 1 procs for 478 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 = -394.671931288 -394.672538937 -394.672538937 Force two-norm initial, final = 0.276362 5.10494e-05 Force max component initial, final = 0.267001 1.60569e-05 Final line search alpha, max atom move = 1 1.60569e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48214 | 0.48214 | 0.48214 | 0.0 | 84.41 Neigh | 0.025792 | 0.025792 | 0.025792 | 0.0 | 4.52 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.04641 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 50 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 : 69168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69168 -394.66901 -394.66901 26.846248 4.6150179 -38.076342 114.00007 -394.66901 0 69200 -394.66916 -394.66916 -4.867351 -6.2207112 -3.5262533 -4.8550884 -394.66916 0 69300 -394.66917 -394.66917 -0.97004336 0.2147871 -2.2420464 -0.88287076 -394.66917 0 69400 -394.66917 -394.66917 -0.55746619 -0.12865039 -1.0403244 -0.50342376 -394.66917 0 69500 -394.66917 -394.66917 -0.019310508 -0.016351027 -0.0045308654 -0.03704963 -394.66917 0 69600 -394.66917 -394.66917 -1.714753e-06 -6.6027876e-05 7.8014416e-05 -1.7130799e-05 -394.66917 0 69700 -394.66917 -394.66917 -5.4217617e-08 3.1925339e-06 1.7564158e-06 -5.1116026e-06 -394.66917 0 69800 -394.66917 -394.66917 -2.6214459e-08 -4.4884062e-08 -9.3073513e-09 -2.4451963e-08 -394.66917 0 69900 -394.66917 -394.66917 2.4556198e-09 -3.2716413e-09 7.7893434e-09 2.8491572e-09 -394.66917 0 70000 -394.66917 -394.66917 1.033419e-09 1.9705151e-09 2.8939335e-12 1.1268481e-09 -394.66917 0 70085 -394.66917 -394.66917 2.9774982e-10 1.0952159e-10 1.9808963e-10 5.8563822e-10 -394.66917 0 Loop time of 1.06229 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669012091 -394.669173009 -394.669173009 Force two-norm initial, final = 0.14826 1.04511e-12 Force max component initial, final = 0.137321 7.05396e-13 Final line search alpha, max atom move = 1 7.05396e-13 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92553 | 0.92553 | 0.92553 | 0.0 | 87.13 Neigh | 0.023068 | 0.023068 | 0.023068 | 0.0 | 2.17 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.66 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.08438 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 46 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 : 70085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70085 -394.66872 -394.66872 3.2436008 28.193486 -34.644449 16.181766 -394.66872 0 70100 -394.66873 -394.66873 -0.67763396 3.4546985 -0.99555149 -4.4920489 -394.66873 0 70200 -394.66874 -394.66874 0.36070093 -0.23924792 0.47576532 0.8455854 -394.66874 0 70300 -394.66874 -394.66874 -0.0019467065 -0.30764971 -0.036687861 0.33849745 -394.66874 0 70400 -394.66874 -394.66874 -0.041195986 -0.13008951 0.11955726 -0.11305571 -394.66874 0 70500 -394.66874 -394.66874 0.0020901482 -0.0022798913 0.007717277 0.00083305902 -394.66874 0 70600 -394.66874 -394.66874 4.3262528e-05 4.1392932e-05 4.0474522e-05 4.7920129e-05 -394.66874 0 70669 -394.66874 -394.66874 3.6210003e-07 -7.5509606e-06 9.5422215e-06 -9.0496081e-07 -394.66874 0 Loop time of 0.722349 on 1 procs for 584 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668722655 -394.668737147 -394.668737147 Force two-norm initial, final = 0.0578455 1.48088e-08 Force max component initial, final = 0.041734 1.14957e-08 Final line search alpha, max atom move = 1 1.14957e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63739 | 0.63739 | 0.63739 | 0.0 | 88.24 Neigh | 0.0068271 | 0.0068271 | 0.0068271 | 0.0 | 0.95 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 2.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.05887 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 70669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70669 -394.67116 -394.67116 -17.652935 56.329551 -27.657824 -81.630531 -394.67116 0 70700 -394.67124 -394.67124 -5.5142896 1.7516382 -12.650264 -5.6442433 -394.67124 0 70800 -394.67125 -394.67125 0.083329775 0.10844524 0.25218116 -0.11063707 -394.67125 0 70900 -394.67125 -394.67125 -0.0086686276 0.21292367 -0.15026266 -0.088666894 -394.67125 0 71000 -394.67125 -394.67125 0.0030905752 0.003002551 0.0032365616 0.0030326132 -394.67125 0 71100 -394.67125 -394.67125 5.2172572e-07 -1.2215713e-05 -1.1069322e-06 1.4887823e-05 -394.67125 0 71200 -394.67125 -394.67125 -4.1624609e-09 -1.4572485e-09 -1.010458e-09 -1.0019676e-08 -394.67125 0 71300 -394.67125 -394.67125 6.0809222e-09 1.000955e-08 1.1810206e-09 7.0521959e-09 -394.67125 0 71359 -394.67125 -394.67125 1.4764107e-09 1.5162645e-09 1.3319509e-09 1.5810168e-09 -394.67125 0 Loop time of 0.768452 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671160752 -394.67125209 -394.67125209 Force two-norm initial, final = 0.126005 3.44021e-12 Force max component initial, final = 0.0983359 1.90467e-12 Final line search alpha, max atom move = 1 1.90467e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67275 | 0.67275 | 0.67275 | 0.0 | 87.55 Neigh | 0.009587 | 0.009587 | 0.009587 | 0.0 | 1.25 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.71 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.06451 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 71359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71359 -394.67745 -394.67745 -55.798706 54.73743 -31.662968 -190.47058 -394.67745 0 71400 -394.67786 -394.67786 32.724785 27.134238 33.397461 37.642655 -394.67786 0 71500 -394.6779 -394.6779 5.6529761 1.5123993 12.48907 2.957459 -394.6779 0 71600 -394.6779 -394.6779 -0.16356788 -0.16582922 -0.1666901 -0.15818432 -394.6779 0 71700 -394.6779 -394.6779 -0.025685224 -0.1024116 0.088955626 -0.063599695 -394.6779 0 71800 -394.6779 -394.6779 9.041648e-06 0.00023535362 0.00012195639 -0.00033018506 -394.6779 0 71900 -394.6779 -394.6779 1.1033938e-06 5.139096e-07 -3.3218341e-07 3.1284552e-06 -394.6779 0 71995 -394.6779 -394.6779 2.4798493e-09 7.7911421e-09 -3.414035e-09 3.0624409e-09 -394.6779 0 Loop time of 0.741663 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 = -394.677447198 -394.677897934 -394.677897934 Force two-norm initial, final = 0.24672 1.72221e-11 Force max component initial, final = 0.229441 9.38307e-12 Final line search alpha, max atom move = 1 9.38307e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6276 | 0.6276 | 0.6276 | 0.0 | 84.62 Neigh | 0.030916 | 0.030916 | 0.030916 | 0.0 | 4.17 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 2.86 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.06123 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24062 ave 24062 max 24062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24062 Ave neighs/atom = 207.431 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71995 -394.68972 -394.68972 -115.26081 17.426756 -50.94066 -312.26851 -394.68972 0 72000 -394.69041 -394.69041 -220.69407 -335.8025 -38.830594 -287.44912 -394.69041 0 72100 -394.69096 -394.69096 -14.602699 4.4728514 -25.967516 -22.313431 -394.69096 0 72200 -394.69096 -394.69096 -0.068022079 -1.8080162 -0.58957569 2.1935256 -394.69096 0 72300 -394.69096 -394.69096 -0.54614256 -2.2502705 1.1407256 -0.52888275 -394.69096 0 72400 -394.69097 -394.69097 -0.12962809 -0.14500318 -0.1247564 -0.11912469 -394.69097 0 72500 -394.69097 -394.69097 -0.0023622603 -0.0018942755 -0.0025475973 -0.0026449082 -394.69097 0 72600 -394.69097 -394.69097 -1.3398585e-06 -4.9812398e-06 -1.598068e-06 2.5597323e-06 -394.69097 0 72700 -394.69097 -394.69097 -4.4224751e-07 -4.3044471e-07 -4.4855554e-07 -4.477423e-07 -394.69097 0 72800 -394.69097 -394.69097 -7.3816182e-10 -6.7679126e-10 1.8801011e-09 -3.4177953e-09 -394.69097 0 72851 -394.69097 -394.69097 5.3060545e-10 3.9824972e-10 5.5973195e-10 6.3383468e-10 -394.69097 0 Loop time of 0.973098 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.689719645 -394.690965183 -394.690965183 Force two-norm initial, final = 0.390051 2.39852e-12 Force max component initial, final = 0.376116 7.63502e-13 Final line search alpha, max atom move = 1 7.63502e-13 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83218 | 0.83218 | 0.83218 | 0.0 | 85.52 Neigh | 0.034013 | 0.034013 | 0.034013 | 0.0 | 3.50 Comm | 0.027239 | 0.027239 | 0.027239 | 0.0 | 2.80 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.08 Other | | 0.07869 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72851 -394.71152 -394.71152 -177.40624 -24.848278 -76.172626 -431.19782 -394.71152 0 72900 -394.7138 -394.7138 -0.4265476 -11.42558 5.4494888 4.6964486 -394.7138 0 73000 -394.71399 -394.71399 -1.0700997 -1.1932914 -0.90604469 -1.1109628 -394.71399 0 73100 -394.71399 -394.71399 -0.30925814 -0.17914281 -0.19039005 -0.55824156 -394.71399 0 73200 -394.71399 -394.71399 -0.43155919 -0.41391957 0.13039747 -1.0111555 -394.71399 0 73300 -394.71399 -394.71399 -0.14085235 -0.13023702 -0.15863367 -0.13368637 -394.71399 0 73400 -394.71399 -394.71399 0.067412981 0.060579746 0.063107187 0.078552011 -394.71399 0 73500 -394.71399 -394.71399 0.0036404973 0.00970539 -0.020530163 0.021746265 -394.71399 0 73600 -394.71399 -394.71399 -5.8242407e-05 -0.00017398174 -0.00036991781 0.00036917232 -394.71399 0 73700 -394.71399 -394.71399 -3.440676e-07 -4.707115e-07 -5.2496162e-07 -3.6529681e-08 -394.71399 0 73800 -394.71399 -394.71399 4.8516661e-09 -2.55489e-10 8.747649e-09 6.0628382e-09 -394.71399 0 73896 -394.71399 -394.71399 -9.7442164e-10 -2.0556887e-10 -1.6064979e-09 -1.1111981e-09 -394.71399 0 Loop time of 1.19349 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 = -394.711516062 -394.713991838 -394.713991838 Force two-norm initial, final = 0.540064 2.53133e-12 Force max component initial, final = 0.51924 1.93377e-12 Final line search alpha, max atom move = 1 1.93377e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 84.50 Neigh | 0.050621 | 0.050621 | 0.050621 | 0.0 | 4.24 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 2.90 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.09848 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 Neighbor list builds = 91 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 : 73896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73896 -394.74715 -394.74715 -222.02346 -48.785952 -96.661404 -520.62303 -394.74715 0 73900 -394.74782 -394.74782 -595.32087 -765.72809 -668.49086 -351.74367 -394.74782 0 74000 -394.75087 -394.75087 -8.7421478 -0.58395247 -23.110015 -2.5324762 -394.75087 0 74100 -394.7509 -394.7509 -1.3386455 -1.3039099 -4.7438039 2.0317773 -394.7509 0 74200 -394.7509 -394.7509 -0.011097677 -0.0081463173 -0.0064842914 -0.018662421 -394.7509 0 74300 -394.7509 -394.7509 0.0074145382 0.0071680453 0.0062650239 0.0088105456 -394.7509 0 74329 -394.7509 -394.7509 -0.0014250593 0.0069614586 0.0013523567 -0.012588993 -394.7509 0 Loop time of 0.48943 on 1 procs for 433 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747154953 -394.750898015 -394.750898015 Force two-norm initial, final = 0.655762 1.76495e-05 Force max component initial, final = 0.626699 1.51551e-05 Final line search alpha, max atom move = 1 1.51551e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40245 | 0.40245 | 0.40245 | 0.0 | 82.23 Neigh | 0.034093 | 0.034093 | 0.034093 | 0.0 | 6.97 Comm | 0.014548 | 0.014548 | 0.014548 | 0.0 | 2.97 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.03784 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 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 : 74329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74329 -394.79961 -394.79961 -237.25034 -41.955997 -106.47577 -563.31925 -394.79961 0 74400 -394.80396 -394.80396 -62.400724 -41.587598 -107.75029 -37.864282 -394.80396 0 74500 -394.80409 -394.80409 -0.28800807 -4.7657517 0.30567529 3.5960522 -394.80409 0 74600 -394.80409 -394.80409 -0.075800907 -0.22139961 0.17823994 -0.18424305 -394.80409 0 74700 -394.80409 -394.80409 0.06784588 0.0077892619 -0.17088674 0.36663512 -394.80409 0 74800 -394.80409 -394.80409 0.02328491 0.061475911 -0.010949384 0.019328203 -394.80409 0 74900 -394.80409 -394.80409 0.00088726468 -0.0012663219 0.00069433491 0.0032337811 -394.80409 0 75000 -394.80409 -394.80409 0.0019471462 -0.0053246353 0.00029274759 0.010873326 -394.80409 0 75100 -394.80409 -394.80409 9.1255469e-05 0.00011446498 0.00011128122 4.8020206e-05 -394.80409 0 75200 -394.80409 -394.80409 9.7616107e-08 1.0832125e-07 7.076237e-08 1.1376471e-07 -394.80409 0 75298 -394.80409 -394.80409 1.1075695e-09 -1.4052518e-09 3.7384279e-09 9.8953234e-10 -394.80409 0 Loop time of 1.055 on 1 procs for 969 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799605587 -394.804094918 -394.804094918 Force two-norm initial, final = 0.71077 1.74289e-11 Force max component initial, final = 0.677795 5.13668e-12 Final line search alpha, max atom move = 1 5.13668e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87667 | 0.87667 | 0.87667 | 0.0 | 83.10 Neigh | 0.064223 | 0.064223 | 0.064223 | 0.0 | 6.09 Comm | 0.030697 | 0.030697 | 0.030697 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.08 Other | | 0.08237 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75298 -394.86869 -394.86869 -222.4415 1.8645446 -107.32544 -561.86361 -394.86869 0 75300 -394.86895 -394.86895 -59.857935 -88.751617 -83.705632 -7.1165577 -394.86895 0 75400 -394.87315 -394.87315 -18.550838 -42.634145 0.88644807 -13.904816 -394.87315 0 75500 -394.8732 -394.8732 -0.87481828 -1.069469 0.19127311 -1.746259 -394.8732 0 75600 -394.8732 -394.8732 -0.262933 -0.33313053 -0.029274122 -0.42639434 -394.8732 0 75700 -394.8732 -394.8732 -0.031318515 -0.019374187 -0.058350516 -0.016230842 -394.8732 0 75800 -394.8732 -394.8732 -0.026202865 -0.0147454 -0.027015475 -0.036847719 -394.8732 0 75900 -394.8732 -394.8732 -0.051516289 -0.058712001 -0.05344855 -0.042388316 -394.8732 0 76000 -394.8732 -394.8732 -0.039372443 -0.032344552 -0.049881603 -0.035891174 -394.8732 0 76100 -394.8732 -394.8732 -3.6102737e-06 -0.00010671188 0.00022157699 -0.00012569593 -394.8732 0 76200 -394.8732 -394.8732 -1.8461355e-06 -4.8682789e-06 -2.9423957e-06 2.272268e-06 -394.8732 0 76300 -394.8732 -394.8732 -2.594756e-10 -2.1610476e-09 4.9676545e-09 -3.5850336e-09 -394.8732 0 76400 -394.8732 -394.8732 -2.7844008e-09 -2.8995306e-09 -2.9521294e-09 -2.5015425e-09 -394.8732 0 76435 -394.8732 -394.8732 6.4104407e-10 9.0826174e-10 8.1712291e-10 1.9774755e-10 -394.8732 0 Loop time of 1.25125 on 1 procs for 1137 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 = -394.868692895 -394.873197833 -394.873197833 Force two-norm initial, final = 0.709422 1.97195e-12 Force max component initial, final = 0.675739 1.09178e-12 Final line search alpha, max atom move = 1 1.09178e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 85.88 Neigh | 0.037174 | 0.037174 | 0.037174 | 0.0 | 2.97 Comm | 0.035072 | 0.035072 | 0.035072 | 0.0 | 2.80 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.09 Other | | 0.1031 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24122 ave 24122 max 24122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24122 Ave neighs/atom = 207.948 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76435 -394.95077 -394.95077 -181.29097 89.176852 -105.07683 -527.97294 -394.95077 0 76500 -394.95468 -394.95468 -12.463812 4.6057065 -35.233642 -6.7634991 -394.95468 0 76600 -394.95476 -394.95476 -0.3126258 -0.23775806 -0.52520593 -0.1749134 -394.95476 0 76700 -394.95476 -394.95476 0.10119793 0.23233787 0.22407325 -0.15281733 -394.95476 0 76800 -394.95476 -394.95476 -0.01406652 -0.030257174 -0.05162234 0.039679953 -394.95476 0 76900 -394.95476 -394.95476 0.0034746464 0.00062275847 0.0081561301 0.0016450507 -394.95476 0 77000 -394.95476 -394.95476 7.4180534e-05 4.8774873e-05 7.1749326e-05 0.0001020174 -394.95476 0 77100 -394.95476 -394.95476 5.6806044e-06 1.3204781e-05 -7.6220757e-07 4.5992395e-06 -394.95476 0 77200 -394.95476 -394.95476 -4.1913669e-08 -7.5291779e-08 3.0435641e-09 -5.3492791e-08 -394.95476 0 77290 -394.95476 -394.95476 1.8731444e-09 7.6838308e-09 -5.6465831e-09 3.5821856e-09 -394.95476 0 Loop time of 0.898901 on 1 procs for 855 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 = -394.95076713 -394.954760878 -394.954760878 Force two-norm initial, final = 0.677757 1.2785e-11 Force max component initial, final = 0.634728 9.23241e-12 Final line search alpha, max atom move = 1 9.23241e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76539 | 0.76539 | 0.76539 | 0.0 | 85.15 Neigh | 0.034879 | 0.034879 | 0.034879 | 0.0 | 3.88 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 2.89 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.08 Other | | 0.07174 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 73 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 : 77290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77290 -395.03916 -395.03916 -130.13738 205.64064 -109.28147 -486.77133 -395.03916 0 77300 -395.04167 -395.04167 -25.796528 -8.3206862 20.994767 -90.063664 -395.04167 0 77400 -395.04266 -395.04266 -14.0219 -32.184212 5.7971511 -15.67864 -395.04266 0 77500 -395.04267 -395.04267 -0.10192146 -0.2084696 -0.2838503 0.18655552 -395.04267 0 77600 -395.04267 -395.04267 -0.44809865 -0.19759803 -0.16940796 -0.97728995 -395.04267 0 77700 -395.04267 -395.04267 0.0091219304 -0.013590245 0.049522838 -0.0085668024 -395.04267 0 77800 -395.04267 -395.04267 0.0094886635 -0.018341331 0.044146848 0.0026604734 -395.04267 0 77900 -395.04267 -395.04267 0.0041951648 0.00626448 -0.00017451114 0.0064955256 -395.04267 0 78000 -395.04267 -395.04267 0.00089543351 -0.021491808 -0.014635895 0.038814004 -395.04267 0 78100 -395.04267 -395.04267 3.1105871e-05 7.8600892e-05 -2.2633947e-05 3.7350667e-05 -395.04267 0 78200 -395.04267 -395.04267 -1.4972915e-07 -1.6286326e-07 -1.3046343e-07 -1.5586077e-07 -395.04267 0 78300 -395.04267 -395.04267 -1.1407959e-08 -9.6018094e-09 -1.3000575e-08 -1.1621492e-08 -395.04267 0 78339 -395.04267 -395.04267 -6.4595406e-09 -1.1457119e-08 9.7418777e-09 -1.766338e-08 -395.04267 0 Loop time of 1.17859 on 1 procs for 1049 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039158955 -395.042668558 -395.042668558 Force two-norm initial, final = 0.668416 2.80332e-11 Force max component initial, final = 0.58502 2.1235e-11 Final line search alpha, max atom move = 1 2.1235e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0185 | 1.0185 | 1.0185 | 0.0 | 86.41 Neigh | 0.027319 | 0.027319 | 0.027319 | 0.0 | 2.32 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.79 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.09873 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 62 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78339 -395.12811 -395.12811 -171.69766 155.22566 -131.36229 -538.95636 -395.12811 0 78400 -395.13264 -395.13264 -61.100494 -72.946909 -53.185654 -57.168919 -395.13264 0 78500 -395.13277 -395.13277 -1.9899292 -3.3380343 -1.6855825 -0.94617075 -395.13277 0 78600 -395.13278 -395.13278 -0.80860572 -0.93802151 -1.4969281 0.0091324235 -395.13278 0 78700 -395.13278 -395.13278 -0.33220536 -0.39845987 -0.34200144 -0.25615476 -395.13278 0 78800 -395.13278 -395.13278 0.0050585009 0.053576234 -0.061009908 0.022609177 -395.13278 0 78900 -395.13278 -395.13278 0.0024887716 0.0025092714 0.002788852 0.0021681913 -395.13278 0 79000 -395.13278 -395.13278 -2.4376691e-05 -5.8870411e-05 4.4220264e-05 -5.8479927e-05 -395.13278 0 79100 -395.13278 -395.13278 -2.4478392e-05 -6.3040399e-06 1.9668867e-05 -8.6800004e-05 -395.13278 0 79200 -395.13278 -395.13278 -7.7140127e-09 -4.7748115e-08 8.5282583e-09 1.6077818e-08 -395.13278 0 79300 -395.13278 -395.13278 3.6787981e-09 3.4090042e-09 2.6216503e-09 5.0057397e-09 -395.13278 0 79303 -395.13278 -395.13278 1.7437938e-10 2.6118217e-09 -9.4165011e-09 7.3278176e-09 -395.13278 0 Loop time of 1.07525 on 1 procs for 964 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 = -395.12811406 -395.132777549 -395.132777549 Force two-norm initial, final = 0.715739 1.49103e-11 Force max component initial, final = 0.647606 1.13129e-11 Final line search alpha, max atom move = 1 1.13129e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90848 | 0.90848 | 0.90848 | 0.0 | 84.49 Neigh | 0.04923 | 0.04923 | 0.04923 | 0.0 | 4.58 Comm | 0.030168 | 0.030168 | 0.030168 | 0.0 | 2.81 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.08629 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79303 -395.22022 -395.22022 -296.21921 -72.824215 -156.83456 -658.99885 -395.22022 0 79400 -395.22679 -395.22679 0.15076586 1.3967685 0.41436857 -1.3588395 -395.22679 0 79500 -395.22682 -395.22682 -0.50236475 -1.364304 -1.4465628 1.3037726 -395.22682 0 79600 -395.22682 -395.22682 -0.83881551 -0.42366429 -1.6579351 -0.43484711 -395.22682 0 79700 -395.22682 -395.22682 -0.21387446 -0.24839045 -0.14451497 -0.24871795 -395.22682 0 79800 -395.22682 -395.22682 -0.045126458 -0.13698936 -0.09680237 0.098412359 -395.22682 0 79871 -395.22682 -395.22682 0.0027638613 0.0017740038 -0.0094782345 0.015995814 -395.22682 0 Loop time of 0.621448 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220216875 -395.22682288 -395.22682288 Force two-norm initial, final = 0.848147 5.05245e-05 Force max component initial, final = 0.791628 1.92188e-05 Final line search alpha, max atom move = 1 1.92188e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51167 | 0.51167 | 0.51167 | 0.0 | 82.33 Neigh | 0.041356 | 0.041356 | 0.041356 | 0.0 | 6.65 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.08 Other | | 0.04907 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79871 -395.31387 -395.31387 -344.64257 -277.38087 -129.85075 -626.6961 -395.31387 0 79900 -395.31848 -395.31848 18.61018 -18.508764 -46.282503 120.62181 -395.31848 0 80000 -395.31887 -395.31887 -0.52207497 -1.4072305 0.89293138 -1.0519258 -395.31887 0 80100 -395.31888 -395.31888 0.96647438 2.179451 0.66373789 0.056234241 -395.31888 0 80200 -395.31888 -395.31888 0.15033176 0.17261315 0.15059489 0.12778724 -395.31888 0 80300 -395.31888 -395.31888 0.00022219232 0.0014051195 -0.0018590563 0.0011205138 -395.31888 0 80400 -395.31888 -395.31888 -6.9427136e-06 -8.9736321e-06 -7.5702173e-06 -4.2842914e-06 -395.31888 0 80500 -395.31888 -395.31888 -1.3091032e-07 -1.9931989e-07 -1.3768999e-08 -1.7964207e-07 -395.31888 0 80600 -395.31888 -395.31888 -6.6268585e-09 -4.9113007e-09 -7.4841588e-09 -7.4851162e-09 -395.31888 0 80643 -395.31888 -395.31888 4.8953369e-09 8.3532623e-09 5.8173641e-09 5.1538436e-10 -395.31888 0 Loop time of 0.814995 on 1 procs for 772 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 = -395.313867355 -395.318877508 -395.318877508 Force two-norm initial, final = 0.863205 1.23671e-11 Force max component initial, final = 0.752508 1.00268e-11 Final line search alpha, max atom move = 1 1.00268e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68849 | 0.68849 | 0.68849 | 0.0 | 84.48 Neigh | 0.034933 | 0.034933 | 0.034933 | 0.0 | 4.29 Comm | 0.023841 | 0.023841 | 0.023841 | 0.0 | 2.93 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06687 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80643 -395.39345 -395.39345 -358.90595 -435.64988 -97.513966 -543.55399 -395.39345 0 80700 -395.39683 -395.39683 5.9045055 -14.024158 20.971987 10.765687 -395.39683 0 80800 -395.39694 -395.39694 -0.46290058 -0.98619096 1.17835 -1.5808607 -395.39694 0 80900 -395.39694 -395.39694 -0.027250022 0.5729298 0.23651179 -0.89119166 -395.39694 0 81000 -395.39694 -395.39694 -0.31285437 -0.2226649 -0.11958283 -0.59631539 -395.39694 0 81100 -395.39694 -395.39694 -0.00605516 -0.0019360922 -0.0070025714 -0.0092268165 -395.39694 0 81200 -395.39694 -395.39694 -4.1162807e-05 -1.106583e-06 -2.5202625e-07 -0.00012212981 -395.39694 0 81300 -395.39694 -395.39694 -0.00018637768 -0.00039567155 -0.00019435208 3.0890589e-05 -395.39694 0 81347 -395.39694 -395.39694 1.3326881e-06 -2.4361492e-05 -7.6859562e-06 3.6045513e-05 -395.39694 0 Loop time of 0.778672 on 1 procs for 704 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 = -395.393447383 -395.396939745 -395.396939745 Force two-norm initial, final = 0.862425 5.45293e-08 Force max component initial, final = 0.652409 4.32616e-08 Final line search alpha, max atom move = 1 4.32616e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65073 | 0.65073 | 0.65073 | 0.0 | 83.57 Neigh | 0.041128 | 0.041128 | 0.041128 | 0.0 | 5.28 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 2.98 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.09 Other | | 0.0628 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 81347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81347 -395.45079 -395.45079 -334.81152 -476.5024 -74.452275 -453.47988 -395.45079 0 81400 -395.45319 -395.45319 26.546468 -42.948428 105.54225 17.045583 -395.45319 0 81500 -395.45328 -395.45328 -0.32148749 0.15695886 -0.54109981 -0.58032153 -395.45328 0 81600 -395.45328 -395.45328 0.049235981 -0.47641595 0.79262732 -0.16850342 -395.45328 0 81700 -395.45328 -395.45328 0.070749738 0.26503322 -0.41673626 0.36395225 -395.45328 0 81800 -395.45328 -395.45328 -0.00046861485 0.0014223245 -0.00091337642 -0.0019147927 -395.45328 0 81900 -395.45328 -395.45328 -0.0014663054 -0.0016232271 -0.0016587573 -0.0011169317 -395.45328 0 82000 -395.45328 -395.45328 -1.6908391e-06 2.0633167e-06 -3.6499362e-06 -3.4858977e-06 -395.45328 0 82100 -395.45328 -395.45328 -3.4334182e-07 -3.4285836e-07 -3.7168502e-07 -3.1548209e-07 -395.45328 0 82200 -395.45328 -395.45328 -9.3122333e-10 -2.2889516e-09 -1.457891e-09 9.5317266e-10 -395.45328 0 82300 -395.45328 -395.45328 -3.0171105e-09 -4.5585413e-09 -7.3755432e-09 2.8827531e-09 -395.45328 0 82302 -395.45328 -395.45328 -1.6193603e-09 -2.6993725e-09 -4.1143465e-09 1.9556382e-09 -395.45328 0 Loop time of 1.02787 on 1 procs for 955 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 = -395.450794675 -395.453280212 -395.453280212 Force two-norm initial, final = 0.806828 6.78908e-12 Force max component initial, final = 0.571694 4.93299e-12 Final line search alpha, max atom move = 1 4.93299e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87159 | 0.87159 | 0.87159 | 0.0 | 84.80 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 3.76 Comm | 0.029704 | 0.029704 | 0.029704 | 0.0 | 2.89 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.08677 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82302 -395.48474 -395.48474 -229.42696 -350.60017 -34.160387 -303.52032 -395.48474 0 82400 -395.48585 -395.48585 -0.95219718 3.8751248 -10.545536 3.8138193 -395.48585 0 82500 -395.48588 -395.48588 0.047831285 -0.77889362 0.8904553 0.031932182 -395.48588 0 82600 -395.48588 -395.48588 0.22286818 0.15650796 0.26683219 0.24526439 -395.48588 0 82700 -395.48588 -395.48588 -0.013413004 -0.013880919 0.0029711623 -0.029329256 -395.48588 0 82800 -395.48588 -395.48588 -0.00024837113 -0.00019415854 -0.00029379202 -0.00025716282 -395.48588 0 82900 -395.48588 -395.48588 -3.1651559e-07 -5.4358987e-07 1.0257277e-07 -5.0852967e-07 -395.48588 0 83000 -395.48588 -395.48588 -4.0283663e-08 -3.5315428e-08 -5.5974668e-08 -2.9560894e-08 -395.48588 0 83059 -395.48588 -395.48588 1.6580729e-09 5.8193602e-09 -4.0325128e-09 3.1873713e-09 -395.48588 0 Loop time of 0.774381 on 1 procs for 757 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.484742015 -395.485876745 -395.485876745 Force two-norm initial, final = 0.564871 9.89656e-12 Force max component initial, final = 0.42047 6.97919e-12 Final line search alpha, max atom move = 1 6.97919e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65741 | 0.65741 | 0.65741 | 0.0 | 84.89 Neigh | 0.028506 | 0.028506 | 0.028506 | 0.0 | 3.68 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 2.95 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.08 Other | | 0.06486 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 60 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 : 83059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83059 -395.49606 -395.49606 -79.756854 -163.31051 26.08463 -102.04468 -395.49606 0 83100 -395.49623 -395.49623 -13.04761 -15.552145 -13.888131 -9.7025548 -395.49623 0 83200 -395.49624 -395.49624 -0.033167745 -0.402725 -0.34103909 0.64426085 -395.49624 0 83300 -395.49624 -395.49624 0.019019131 0.19862018 0.10746617 -0.24902896 -395.49624 0 83400 -395.49624 -395.49624 0.0084185683 -0.096120963 -0.013208054 0.13458472 -395.49624 0 83500 -395.49624 -395.49624 -8.4511562e-05 -0.00060420469 -0.00025870327 0.00060937327 -395.49624 0 83600 -395.49624 -395.49624 -4.6524969e-06 -5.1738583e-06 -5.3023022e-06 -3.4813302e-06 -395.49624 0 83700 -395.49624 -395.49624 -2.6553452e-08 2.6154487e-08 1.2578043e-07 -2.3159527e-07 -395.49624 0 83800 -395.49624 -395.49624 -4.7755127e-08 -7.5067952e-08 -2.7848943e-08 -4.0348486e-08 -395.49624 0 83878 -395.49624 -395.49624 -2.5732524e-09 3.6696467e-10 -6.800289e-09 -1.286433e-09 -395.49624 0 Loop time of 0.806676 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496058301 -395.496244104 -395.496244104 Force two-norm initial, final = 0.23531 9.08709e-12 Force max component initial, final = 0.195799 8.15111e-12 Final line search alpha, max atom move = 1 8.15111e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70232 | 0.70232 | 0.70232 | 0.0 | 87.06 Neigh | 0.0098817 | 0.0098817 | 0.0098817 | 0.0 | 1.22 Comm | 0.023261 | 0.023261 | 0.023261 | 0.0 | 2.88 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.0703 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 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 : 83878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83878 -395.48566 -395.48566 83.6269 40.095591 101.72292 109.06219 -395.48566 0 83900 -395.48576 -395.48576 -2.4963617 -27.52147 10.945818 9.086567 -395.48576 0 84000 -395.48578 -395.48578 -0.065867489 0.8422649 -0.54602129 -0.49384607 -395.48578 0 84100 -395.48578 -395.48578 0.031672323 -0.2575085 0.36430241 -0.011776946 -395.48578 0 84200 -395.48578 -395.48578 0.022198423 -0.087632333 0.083083756 0.071143846 -395.48578 0 84300 -395.48578 -395.48578 0.00050419518 0.0050525388 0.0033759138 -0.006915867 -395.48578 0 84400 -395.48578 -395.48578 5.9402422e-06 6.2020814e-06 5.8595677e-06 5.7590776e-06 -395.48578 0 84500 -395.48578 -395.48578 3.9141537e-07 5.6028227e-07 4.02991e-07 2.1097283e-07 -395.48578 0 84600 -395.48578 -395.48578 -2.3022311e-08 -2.3365165e-08 -1.084801e-08 -3.4853757e-08 -395.48578 0 84664 -395.48578 -395.48578 -2.6655781e-10 -6.6941239e-10 -6.9069496e-10 5.6043393e-10 -395.48578 0 Loop time of 0.795935 on 1 procs for 786 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.485661033 -395.485778674 -395.485778674 Force two-norm initial, final = 0.187309 2.69634e-12 Force max component initial, final = 0.130745 8.28045e-13 Final line search alpha, max atom move = 1 8.28045e-13 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68773 | 0.68773 | 0.68773 | 0.0 | 86.41 Neigh | 0.016139 | 0.016139 | 0.016139 | 0.0 | 2.03 Comm | 0.02282 | 0.02282 | 0.02282 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.08 Other | | 0.06841 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 84664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84664 -395.47456 -395.47456 89.352379 32.88195 111.93205 123.24314 -395.47456 0 84700 -395.47474 -395.47474 -2.6768184 -3.9030069 -2.2584317 -1.8690166 -395.47474 0 84800 -395.47476 -395.47476 -0.44356541 -0.46275541 -0.44892 -0.41902081 -395.47476 0 84900 -395.47476 -395.47476 0.42064031 0.019991529 0.66970047 0.57222891 -395.47476 0 85000 -395.47476 -395.47476 0.088563566 0.1313067 0.1522615 -0.0178775 -395.47476 0 85100 -395.47476 -395.47476 0.19056247 0.055179893 0.21461858 0.30188894 -395.47476 0 85200 -395.47476 -395.47476 -0.045220142 -0.05321163 -0.063127221 -0.019321574 -395.47476 0 85300 -395.47476 -395.47476 0.0023871734 -0.0045988871 -0.0020579514 0.013818359 -395.47476 0 85400 -395.47476 -395.47476 0.0053586669 0.0037705071 0.0038628297 0.0084426639 -395.47476 0 85500 -395.47476 -395.47476 1.1316211e-05 1.3961106e-05 1.0246627e-05 9.7408992e-06 -395.47476 0 85579 -395.47476 -395.47476 -3.0209318e-08 -4.6594688e-08 -3.3722158e-08 -1.0311109e-08 -395.47476 0 Loop time of 0.898334 on 1 procs for 915 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.474559867 -395.474757043 -395.474757043 Force two-norm initial, final = 0.2071 7.48133e-11 Force max component initial, final = 0.147761 5.58731e-11 Final line search alpha, max atom move = 1 5.58731e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78554 | 0.78554 | 0.78554 | 0.0 | 87.44 Neigh | 0.0099158 | 0.0099158 | 0.0099158 | 0.0 | 1.10 Comm | 0.025443 | 0.025443 | 0.025443 | 0.0 | 2.83 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.09 Other | | 0.07642 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85579 -395.44253 -395.44253 195.06466 150.64894 183.37912 251.1659 -395.44253 0 85600 -395.44304 -395.44304 -8.5643626 -16.587101 4.8528994 -13.958886 -395.44304 0 85700 -395.44311 -395.44311 -0.12166364 -0.34675227 -0.003869634 -0.014368999 -395.44311 0 85800 -395.44311 -395.44311 -0.34705403 -0.02387925 -0.67016806 -0.34711476 -395.44311 0 85900 -395.44311 -395.44311 -0.29434014 -0.13077676 -0.086660856 -0.6655828 -395.44311 0 86000 -395.44311 -395.44311 -0.14507523 -0.073550998 -0.21569385 -0.14598085 -395.44311 0 86100 -395.44311 -395.44311 0.00035291665 0.00019888309 0.00059764912 0.00026221774 -395.44311 0 86200 -395.44311 -395.44311 3.5692012e-07 1.9936579e-06 -2.2881356e-06 1.365238e-06 -395.44311 0 86300 -395.44311 -395.44311 1.2833369e-08 2.1815167e-08 -4.2877271e-09 2.0972666e-08 -395.44311 0 86382 -395.44311 -395.44311 3.8908124e-08 3.8541851e-08 3.5980123e-08 4.2202397e-08 -395.44311 0 Loop time of 0.842061 on 1 procs for 803 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.442531838 -395.443112842 -395.443112842 Force two-norm initial, final = 0.419602 8.17206e-11 Force max component initial, final = 0.301165 5.0608e-11 Final line search alpha, max atom move = 1 5.0608e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7268 | 0.7268 | 0.7268 | 0.0 | 86.31 Neigh | 0.018961 | 0.018961 | 0.018961 | 0.0 | 2.25 Comm | 0.024182 | 0.024182 | 0.024182 | 0.0 | 2.87 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.08 Other | | 0.07127 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86382 -395.39122 -395.39122 243.19144 177.55674 229.98803 322.02957 -395.39122 0 86400 -395.39199 -395.39199 57.310966 70.179416 74.489566 27.263916 -395.39199 0 86500 -395.39215 -395.39215 -2.8084095 -4.0683892 -5.165889 0.80904967 -395.39215 0 86600 -395.39215 -395.39215 -0.49736046 -0.43230264 -0.75850997 -0.30126877 -395.39215 0 86700 -395.39215 -395.39215 -0.41636893 -0.0071989494 -0.86999435 -0.37191349 -395.39215 0 86800 -395.39215 -395.39215 0.34504373 0.49371165 0.32654136 0.21487817 -395.39215 0 86900 -395.39215 -395.39215 -0.19377238 -0.11549324 -0.21750972 -0.2483142 -395.39215 0 87000 -395.39215 -395.39215 -0.0049803481 -0.01396157 0.0065168985 -0.0074963726 -395.39215 0 87100 -395.39215 -395.39215 0.00031834708 -0.0036375194 -0.00035138764 0.0049439482 -395.39215 0 87200 -395.39215 -395.39215 6.2581553e-07 1.2252429e-05 9.7001404e-06 -2.0075122e-05 -395.39215 0 87300 -395.39215 -395.39215 2.3249814e-09 -8.210222e-08 6.1622058e-08 2.7455106e-08 -395.39215 0 87346 -395.39215 -395.39215 6.8162732e-09 -1.1186251e-08 2.2035801e-08 9.5992698e-09 -395.39215 0 Loop time of 1.1024 on 1 procs for 964 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.391215769 -395.392150032 -395.392150032 Force two-norm initial, final = 0.526749 4.53602e-11 Force max component initial, final = 0.386225 2.64339e-11 Final line search alpha, max atom move = 1 2.64339e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93292 | 0.93292 | 0.93292 | 0.0 | 84.63 Neigh | 0.043504 | 0.043504 | 0.043504 | 0.0 | 3.95 Comm | 0.032237 | 0.032237 | 0.032237 | 0.0 | 2.92 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.08 Other | | 0.09265 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87346 -395.327 -395.327 282.54969 192.16624 247.60222 407.88059 -395.327 0 87400 -395.32872 -395.32872 1.7457865 0.64607561 0.46850728 4.1227766 -395.32872 0 87500 -395.32878 -395.32878 0.59030254 1.451816 0.23796251 0.081129126 -395.32878 0 87600 -395.32878 -395.32878 0.1592835 0.28880926 0.37321385 -0.18417261 -395.32878 0 87700 -395.32878 -395.32878 -0.010611056 -0.01618387 -0.0066046943 -0.0090446049 -395.32878 0 87800 -395.32878 -395.32878 0.00022527116 0.00016427376 0.00074593645 -0.00023439672 -395.32878 0 87900 -395.32878 -395.32878 6.5569665e-06 6.1973974e-06 8.677486e-06 4.7960162e-06 -395.32878 0 88000 -395.32878 -395.32878 2.841691e-07 1.0134329e-06 -1.0399487e-06 8.7902306e-07 -395.32878 0 88100 -395.32878 -395.32878 2.5045787e-08 1.1652518e-08 3.1403397e-08 3.2081446e-08 -395.32878 0 88200 -395.32878 -395.32878 3.1282028e-09 9.211484e-12 2.6040609e-09 6.7713361e-09 -395.32878 0 88242 -395.32878 -395.32878 -1.0957523e-09 -2.8374719e-09 6.1162944e-10 -1.0614144e-09 -395.32878 0 Loop time of 0.982831 on 1 procs for 896 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 = -395.326998912 -395.328777686 -395.328777686 Force two-norm initial, final = 0.627243 4.68475e-12 Force max component initial, final = 0.489333 3.4052e-12 Final line search alpha, max atom move = 1 3.4052e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82886 | 0.82886 | 0.82886 | 0.0 | 84.33 Neigh | 0.04425 | 0.04425 | 0.04425 | 0.0 | 4.50 Comm | 0.028438 | 0.028438 | 0.028438 | 0.0 | 2.89 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.09 Other | | 0.08026 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 90 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 : 88242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88242 -395.26266 -395.26266 294.42726 197.03457 245.15009 441.09712 -395.26266 0 88300 -395.26486 -395.26486 4.5468699 11.619424 -13.828968 15.850153 -395.26486 0 88400 -395.26495 -395.26495 0.86178229 1.5997242 -0.69208734 1.67771 -395.26495 0 88500 -395.26495 -395.26495 -0.48159084 0.56823788 -0.09887156 -1.9141388 -395.26495 0 88600 -395.26496 -395.26496 0.11609181 0.12579458 -0.060194127 0.28267497 -395.26496 0 88700 -395.26496 -395.26496 0.20559954 0.268643 0.11333052 0.23482509 -395.26496 0 88800 -395.26496 -395.26496 -0.0068516828 0.0084734229 -0.022072193 -0.0069562783 -395.26496 0 88900 -395.26496 -395.26496 -0.0023543287 -0.011130773 0.0006908529 0.0033769344 -395.26496 0 89000 -395.26496 -395.26496 -0.0096632407 -0.008477777 -0.010686475 -0.0098254699 -395.26496 0 89100 -395.26496 -395.26496 3.6053355e-05 3.2729027e-05 3.5474174e-05 3.9956864e-05 -395.26496 0 89154 -395.26496 -395.26496 -5.9303624e-07 -6.5277757e-07 -6.2262658e-07 -5.0370456e-07 -395.26496 0 Loop time of 1.01042 on 1 procs for 912 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 = -395.262662005 -395.264955683 -395.264955683 Force two-norm initial, final = 0.6623 1.74912e-09 Force max component initial, final = 0.529377 7.83683e-10 Final line search alpha, max atom move = 1 7.83683e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85565 | 0.85565 | 0.85565 | 0.0 | 84.68 Neigh | 0.046337 | 0.046337 | 0.046337 | 0.0 | 4.59 Comm | 0.028605 | 0.028605 | 0.028605 | 0.0 | 2.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.08 Other | | 0.07878 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 90 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 : 89154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89154 -395.2054 -395.2054 209.63377 101.47373 209.89094 317.53663 -395.2054 0 89200 -395.20652 -395.20652 6.0068271 5.6114067 5.3867914 7.022283 -395.20652 0 89300 -395.20657 -395.20657 2.5442257 -4.1478065 7.8435513 3.9369324 -395.20657 0 89400 -395.20658 -395.20658 0.20737844 0.2549838 0.056540803 0.31061071 -395.20658 0 89500 -395.20658 -395.20658 -0.0076538552 0.00046202465 0.012926576 -0.036350167 -395.20658 0 89600 -395.20658 -395.20658 -8.9294025e-05 0.0020313648 -0.00022367606 -0.0020755708 -395.20658 0 89686 -395.20658 -395.20658 -1.394823e-05 -2.0994599e-07 7.7329415e-05 -0.00011896416 -395.20658 0 Loop time of 0.59507 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205404832 -395.206578255 -395.206578255 Force two-norm initial, final = 0.480705 1.71493e-07 Force max component initial, final = 0.381243 1.42843e-07 Final line search alpha, max atom move = 1 1.42843e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50558 | 0.50558 | 0.50558 | 0.0 | 84.96 Neigh | 0.024648 | 0.024648 | 0.024648 | 0.0 | 4.14 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.83 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.08 Other | | 0.04746 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 50 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 : 89686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89686 -395.15714 -395.15714 133.95556 33.244746 145.56498 223.05695 -395.15714 0 89700 -395.15755 -395.15755 7.375993 9.0199127 6.2609938 6.8470726 -395.15755 0 89800 -395.15768 -395.15768 -1.3296187 -3.5195546 -1.6536884 1.1843869 -395.15768 0 89900 -395.15769 -395.15769 -0.27089252 -0.51798477 -0.012329033 -0.28236376 -395.15769 0 90000 -395.15769 -395.15769 -0.15495226 -0.0086907763 -0.2646877 -0.19147829 -395.15769 0 90100 -395.15769 -395.15769 0.94694478 0.57776553 0.9781224 1.2849464 -395.15769 0 90200 -395.15769 -395.15769 0.0002874196 2.5618447e-05 -0.0026296491 0.0034662895 -395.15769 0 90300 -395.15769 -395.15769 2.6355388e-06 7.0103266e-06 2.3003666e-06 -1.4040766e-06 -395.15769 0 90335 -395.15769 -395.15769 -3.3540038e-07 -1.4638683e-06 5.7281251e-07 -1.1514533e-07 -395.15769 0 Loop time of 0.679613 on 1 procs for 649 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.157135214 -395.157687121 -395.157687121 Force two-norm initial, final = 0.326852 3.33612e-09 Force max component initial, final = 0.267891 1.75854e-09 Final line search alpha, max atom move = 1 1.75854e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58803 | 0.58803 | 0.58803 | 0.0 | 86.52 Neigh | 0.018529 | 0.018529 | 0.018529 | 0.0 | 2.73 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 2.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05373 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 42 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 : 90335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90335 -395.12316 -395.12316 70.591094 -2.7340045 63.528129 150.97916 -395.12316 0 90400 -395.12335 -395.12335 -2.2334054 -4.1316106 -5.5903251 3.0217196 -395.12335 0 90500 -395.12337 -395.12337 1.1733319 0.24250927 1.5673065 1.71018 -395.12337 0 90600 -395.12337 -395.12337 -0.079156437 -0.50142743 0.10506961 0.15888851 -395.12337 0 90700 -395.12337 -395.12337 0.069269424 0.17871493 0.018522005 0.010571336 -395.12337 0 90800 -395.12337 -395.12337 -0.029257066 -0.039623064 -0.016844952 -0.031303181 -395.12337 0 90900 -395.12337 -395.12337 -0.041372609 -0.032523247 -0.062354331 -0.029240249 -395.12337 0 91000 -395.12337 -395.12337 -0.024093798 -0.02852769 -0.013545709 -0.030207995 -395.12337 0 91100 -395.12337 -395.12337 -8.8216577e-05 0.00061296332 -0.002064818 0.0011872049 -395.12337 0 91200 -395.12337 -395.12337 -1.0972334e-05 4.2007674e-05 -3.8390005e-05 -3.6534672e-05 -395.12337 0 91300 -395.12337 -395.12337 -2.4465931e-06 -2.0537316e-06 -2.8060914e-06 -2.4799563e-06 -395.12337 0 91400 -395.12337 -395.12337 -5.2237546e-09 2.7024489e-09 -9.5554849e-09 -8.8182278e-09 -395.12337 0 91500 -395.12337 -395.12337 -8.8741298e-10 -3.390396e-09 -8.1927926e-10 1.5474363e-09 -395.12337 0 91599 -395.12337 -395.12337 -1.1649457e-09 4.2962596e-10 -9.0364975e-10 -3.0208132e-09 -395.12337 0 Loop time of 1.41082 on 1 procs for 1264 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123160112 -395.123373319 -395.123373319 Force two-norm initial, final = 0.198903 3.93932e-12 Force max component initial, final = 0.181365 3.62866e-12 Final line search alpha, max atom move = 1 3.62866e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 87.42 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 1.48 Comm | 0.038232 | 0.038232 | 0.038232 | 0.0 | 2.71 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.09 Other | | 0.1168 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91599 -395.10682 -395.10682 8.93673 -27.645686 -26.972749 81.428625 -395.10682 0 91600 -395.10682 -395.10682 -21.615651 -22.093312 -22.718068 -20.035571 -395.10682 0 91700 -395.10686 -395.10686 -0.013752559 0.058972653 -0.17050851 0.070278178 -395.10686 0 91800 -395.10686 -395.10686 -0.29259194 -0.30605869 -0.31356213 -0.25815501 -395.10686 0 91900 -395.10686 -395.10686 -0.0010568188 -0.0010773906 -0.0011324249 -0.00096064103 -395.10686 0 92000 -395.10686 -395.10686 1.1538056e-06 4.5206509e-05 3.7371628e-05 -7.911672e-05 -395.10686 0 92077 -395.10686 -395.10686 -4.3424801e-08 -4.2553358e-08 -4.5811027e-08 -4.1910018e-08 -395.10686 0 Loop time of 0.524894 on 1 procs for 478 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106815044 -395.106861441 -395.106861441 Force two-norm initial, final = 0.108941 1.11037e-10 Force max component initial, final = 0.0978292 5.50421e-11 Final line search alpha, max atom move = 1 5.50421e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45945 | 0.45945 | 0.45945 | 0.0 | 87.53 Neigh | 0.0079339 | 0.0079339 | 0.0079339 | 0.0 | 1.51 Comm | 0.014055 | 0.014055 | 0.014055 | 0.0 | 2.68 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.09 Other | | 0.04289 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92077 -395.10816 -395.10816 -58.251928 -61.279728 -116.30853 2.8324692 -395.10816 0 92100 -395.10826 -395.10826 -1.0327735 -3.1664217 1.2048179 -1.1367169 -395.10826 0 92200 -395.10826 -395.10826 -0.17226077 -0.26774478 -0.33168507 0.082647532 -395.10826 0 92300 -395.10826 -395.10826 -0.020222501 -0.00090031335 0.17415132 -0.23391851 -395.10826 0 92400 -395.10826 -395.10826 -0.025079795 -0.20939971 0.047979855 0.086180473 -395.10826 0 92500 -395.10826 -395.10826 -0.082717224 -0.095025165 -0.10226749 -0.050859014 -395.10826 0 92600 -395.10826 -395.10826 1.7445895e-05 6.976611e-05 -3.4081197e-05 1.6652772e-05 -395.10826 0 92700 -395.10826 -395.10826 6.9148357e-08 -4.5643828e-07 6.6801085e-07 -4.1274989e-09 -395.10826 0 92800 -395.10826 -395.10826 -2.2968565e-08 -5.659886e-08 -7.5006372e-08 6.2699536e-08 -395.10826 0 92900 -395.10826 -395.10826 -2.2200393e-09 -5.7353293e-09 -8.710543e-10 -5.3734443e-11 -395.10826 0 92935 -395.10826 -395.10826 -8.4761084e-10 -9.5515302e-10 -1.5641275e-09 -2.3551987e-11 -395.10826 0 Loop time of 0.949106 on 1 procs for 858 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108163393 -395.108260632 -395.108260632 Force two-norm initial, final = 0.160849 2.39853e-12 Force max component initial, final = 0.139737 1.87921e-12 Final line search alpha, max atom move = 1 1.87921e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84767 | 0.84767 | 0.84767 | 0.0 | 89.31 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.09 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 2.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07546 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92935 -395.12439 -395.12439 -134.95429 -118.16947 -192.19257 -94.500837 -395.12439 0 93000 -395.12482 -395.12482 1.6643722 1.9063305 3.5920915 -0.50530552 -395.12482 0 93100 -395.12483 -395.12483 1.8133518 0.870321 1.3424004 3.2273339 -395.12483 0 93200 -395.12483 -395.12483 0.55527988 0.20686391 -0.24495633 1.7039321 -395.12483 0 93300 -395.12483 -395.12483 0.1028156 1.0529331 -0.38373543 -0.36075086 -395.12483 0 93400 -395.12483 -395.12483 -0.0020448818 0.03740653 0.0077530342 -0.051294209 -395.12483 0 93500 -395.12483 -395.12483 0.035300318 0.044488428 0.011963389 0.049449138 -395.12483 0 93558 -395.12483 -395.12483 -1.8773482e-05 -0.014622264 -0.01662927 0.031195213 -395.12483 0 Loop time of 0.680537 on 1 procs for 623 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 = -395.124391313 -395.124832216 -395.124832216 Force two-norm initial, final = 0.299663 4.84521e-05 Force max component initial, final = 0.230885 3.74678e-05 Final line search alpha, max atom move = 1 3.74678e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58914 | 0.58914 | 0.58914 | 0.0 | 86.57 Neigh | 0.018195 | 0.018195 | 0.018195 | 0.0 | 2.67 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 2.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.09 Other | | 0.05379 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 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 : 93558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93558 -395.15167 -395.15167 -218.08778 -198.27192 -239.20784 -216.78356 -395.15167 0 93600 -395.15286 -395.15286 -7.4526175 -41.594728 -2.0918918 21.328767 -395.15286 0 93700 -395.15293 -395.15293 -0.10699912 1.6830511 -1.8184963 -0.18555222 -395.15293 0 93800 -395.15293 -395.15293 1.1897008 2.1052448 -0.55389843 2.0177559 -395.15293 0 93900 -395.15294 -395.15294 0.083923174 0.37406147 0.35719229 -0.47948423 -395.15294 0 94000 -395.15294 -395.15294 0.030184223 0.094191227 -0.038054142 0.034415583 -395.15294 0 94100 -395.15294 -395.15294 0.033921231 0.036326843 0.039456402 0.025980448 -395.15294 0 94200 -395.15294 -395.15294 0.0039705662 0.0017167784 0.0027137652 0.0074811549 -395.15294 0 94300 -395.15294 -395.15294 -0.00012822758 -0.00022137739 -7.6846883e-05 -8.6458463e-05 -395.15294 0 94400 -395.15294 -395.15294 4.1798899e-08 3.948919e-07 -1.3996363e-08 -2.5549884e-07 -395.15294 0 94473 -395.15294 -395.15294 6.985707e-10 9.3121389e-09 2.9203155e-10 -7.5084583e-09 -395.15294 0 Loop time of 1.0494 on 1 procs for 915 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151671227 -395.152935367 -395.152935367 Force two-norm initial, final = 0.464529 1.85506e-11 Force max component initial, final = 0.287299 1.11818e-11 Final line search alpha, max atom move = 1 1.11818e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90789 | 0.90789 | 0.90789 | 0.0 | 86.52 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 2.57 Comm | 0.028681 | 0.028681 | 0.028681 | 0.0 | 2.73 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.08482 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 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 : 94473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94473 -395.18793 -395.18793 -270.28097 -247.82852 -249.30442 -313.70997 -395.18793 0 94500 -395.1896 -395.1896 -90.242421 -91.469614 -69.722816 -109.53483 -395.1896 0 94600 -395.18986 -395.18986 2.2227462 2.3666275 2.2158934 2.0857178 -395.18986 0 94700 -395.18988 -395.18988 -0.063947674 -0.1937329 -0.02731422 0.029204098 -395.18988 0 94800 -395.18988 -395.18988 -0.47938006 -0.51449811 -0.53755355 -0.38608852 -395.18988 0 94900 -395.18988 -395.18988 -0.0043525965 -0.0029441537 -0.002868341 -0.0072452949 -395.18988 0 95000 -395.18988 -395.18988 -9.6100999e-05 0.00012572829 -0.00020268987 -0.00021134141 -395.18988 0 95100 -395.18988 -395.18988 -6.455262e-07 -8.6107353e-07 -1.7596286e-06 6.8412352e-07 -395.18988 0 95200 -395.18988 -395.18988 -5.6217334e-09 1.0854041e-09 -1.1381413e-08 -6.5691917e-09 -395.18988 0 95242 -395.18988 -395.18988 1.5428661e-08 2.3612232e-08 4.1545219e-09 1.851923e-08 -395.18988 0 Loop time of 0.928644 on 1 procs for 769 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1879342 -395.189881437 -395.189881437 Force two-norm initial, final = 0.578048 3.67487e-11 Force max component initial, final = 0.37664 2.83413e-11 Final line search alpha, max atom move = 1 2.83413e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77614 | 0.77614 | 0.77614 | 0.0 | 83.58 Neigh | 0.051912 | 0.051912 | 0.051912 | 0.0 | 5.59 Comm | 0.026403 | 0.026403 | 0.026403 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.08 Other | | 0.07332 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95242 -395.22571 -395.22571 -217.1068 -175.73131 -240.331 -235.25811 -395.22571 0 95300 -395.2266 -395.2266 -11.237042 -23.23477 -19.684464 9.208107 -395.2266 0 95400 -395.22663 -395.22663 -0.34202562 -0.68569467 -0.32894923 -0.011432951 -395.22663 0 95500 -395.22663 -395.22663 0.020901695 0.0410033 0.043234288 -0.021532501 -395.22663 0 95600 -395.22663 -395.22663 -0.00043804555 0.00026367495 0.00028386798 -0.0018616796 -395.22663 0 95680 -395.22663 -395.22663 -3.885831e-07 -1.0844293e-06 3.3299232e-07 -4.1431235e-07 -395.22663 0 Loop time of 0.529063 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225708118 -395.22663242 -395.22663242 Force two-norm initial, final = 0.463394 1.54436e-09 Force max component initial, final = 0.288419 1.30108e-09 Final line search alpha, max atom move = 1 1.30108e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43822 | 0.43822 | 0.43822 | 0.0 | 82.83 Neigh | 0.034406 | 0.034406 | 0.034406 | 0.0 | 6.50 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 2.85 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.08 Other | | 0.04086 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 68 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 : 95680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95680 -395.25265 -395.25265 -159.5221 -111.22257 -207.50803 -159.83569 -395.25265 0 95700 -395.253 -395.253 -38.915946 -43.663915 -64.769445 -8.3144789 -395.253 0 95800 -395.25306 -395.25306 -0.015236749 -0.0057108886 0.031929414 -0.071928772 -395.25306 0 95900 -395.25306 -395.25306 0.0089449837 -0.30462657 0.14082178 0.19063975 -395.25306 0 96000 -395.25306 -395.25306 0.00059372747 -0.00055032846 0.00084928672 0.0014822242 -395.25306 0 96100 -395.25306 -395.25306 0.00058993024 0.00086536742 -0.00028208083 0.0011865041 -395.25306 0 96164 -395.25306 -395.25306 4.6856735e-08 -6.4165627e-08 -3.197668e-10 2.050556e-07 -395.25306 0 Loop time of 0.565465 on 1 procs for 484 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252651519 -395.253057109 -395.253057109 Force two-norm initial, final = 0.345908 6.8332e-10 Force max component initial, final = 0.248951 2.45973e-10 Final line search alpha, max atom move = 1 2.45973e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48243 | 0.48243 | 0.48243 | 0.0 | 85.31 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 4.02 Comm | 0.015463 | 0.015463 | 0.015463 | 0.0 | 2.73 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.08 Other | | 0.04431 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 44 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 : 96164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96164 -395.26548 -395.26548 -91.330874 -21.365199 -150.22326 -102.40416 -395.26548 0 96200 -395.26565 -395.26565 -4.0538964 3.9324631 -2.1285801 -13.965572 -395.26565 0 96300 -395.26566 -395.26566 0.37378713 0.16509418 0.88330582 0.072961403 -395.26566 0 96400 -395.26566 -395.26566 0.075299619 -0.40461657 0.26998234 0.36053309 -395.26566 0 96500 -395.26566 -395.26566 -0.2445516 0.082183043 -0.43384684 -0.38199099 -395.26566 0 96600 -395.26566 -395.26566 -0.038039048 -0.055937359 -0.030905256 -0.02727453 -395.26566 0 96700 -395.26566 -395.26566 -3.380784e-05 -2.0599778e-05 -0.00010499144 2.4167699e-05 -395.26566 0 96800 -395.26566 -395.26566 -1.7548388e-07 -1.9438117e-07 -1.0283769e-06 6.9630644e-07 -395.26566 0 96900 -395.26566 -395.26566 6.4812853e-08 -5.9154915e-09 1.9728746e-07 3.0665953e-09 -395.26566 0 96989 -395.26566 -395.26566 3.7400852e-09 9.2004132e-09 2.0359624e-09 -1.6119946e-11 -395.26566 0 Loop time of 0.913686 on 1 procs for 825 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 = -395.265483219 -395.265661538 -395.265661538 Force two-norm initial, final = 0.222425 1.24521e-11 Force max component initial, final = 0.180185 1.10331e-11 Final line search alpha, max atom move = 1 1.10331e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80686 | 0.80686 | 0.80686 | 0.0 | 88.31 Neigh | 0.0087881 | 0.0087881 | 0.0087881 | 0.0 | 0.96 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 2.62 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.0732 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24158 ave 24158 max 24158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24158 Ave neighs/atom = 208.259 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 : 96989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96989 -395.26385 -395.26385 2.2514588 114.64064 -97.404468 -10.481795 -395.26385 0 97000 -395.26389 -395.26389 -1.0162742 -0.52882857 -1.2483312 -1.2716629 -395.26389 0 97100 -395.2639 -395.2639 -0.13821821 -0.1371182 -0.13849015 -0.13904628 -395.2639 0 97165 -395.2639 -395.2639 -0.0017105884 -0.0017498386 -0.0010931903 -0.0022887362 -395.2639 0 Loop time of 0.195224 on 1 procs for 176 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263852185 -395.263896104 -395.263896104 Force two-norm initial, final = 0.181272 6.78747e-06 Force max component initial, final = 0.137487 2.7449e-06 Final line search alpha, max atom move = 1 2.7449e-06 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17123 | 0.17123 | 0.17123 | 0.0 | 87.71 Neigh | 0.0034554 | 0.0034554 | 0.0034554 | 0.0 | 1.77 Comm | 0.0050478 | 0.0050478 | 0.0050478 | 0.0 | 2.59 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.08 Other | | 0.01531 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97165 -395.24606 -395.24606 127.06547 284.54747 -46.903688 143.55264 -395.24606 0 97200 -395.24642 -395.24642 1.3066129 -2.4106068 6.2780344 0.052411045 -395.24642 0 97300 -395.24644 -395.24644 -0.59970545 -0.2944552 -0.88640218 -0.61825898 -395.24644 0 97400 -395.24645 -395.24645 0.076672038 0.069803958 0.050542825 0.10966933 -395.24645 0 97500 -395.24645 -395.24645 -0.073278078 -0.090558218 -0.14625938 0.016983364 -395.24645 0 97600 -395.24645 -395.24645 -0.0068850796 -0.0086738606 -0.0067120687 -0.0052693095 -395.24645 0 97700 -395.24645 -395.24645 -4.8799727e-06 -0.00022192808 0.00010804185 9.9246314e-05 -395.24645 0 97800 -395.24645 -395.24645 4.6163324e-07 -4.8690095e-07 -1.4481013e-07 2.0166108e-06 -395.24645 0 97900 -395.24645 -395.24645 6.0201918e-09 5.0185751e-09 5.821858e-09 7.2201424e-09 -395.24645 0 98000 -395.24645 -395.24645 -9.9097118e-09 -1.6666032e-08 -8.2951869e-09 -4.7679161e-09 -395.24645 0 98083 -395.24645 -395.24645 8.7445652e-11 -8.3949519e-10 4.2405403e-10 6.7777811e-10 -395.24645 0 Loop time of 1.03284 on 1 procs for 918 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246056734 -395.246445267 -395.246445267 Force two-norm initial, final = 0.389803 1.83061e-12 Force max component initial, final = 0.341253 1.00666e-12 Final line search alpha, max atom move = 1 1.00666e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90668 | 0.90668 | 0.90668 | 0.0 | 87.79 Neigh | 0.0151 | 0.0151 | 0.0151 | 0.0 | 1.46 Comm | 0.027112 | 0.027112 | 0.027112 | 0.0 | 2.62 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.09 Other | | 0.08289 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 Neighbor list builds = 29 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 : 98083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98083 -395.20965 -395.20965 254.59008 439.83228 2.4963565 321.44162 -395.20965 0 98100 -395.21094 -395.21094 -21.840095 5.023855 -34.319518 -36.224621 -395.21094 0 98200 -395.2112 -395.2112 -1.1637324 -12.07498 8.4531728 0.13060957 -395.2112 0 98300 -395.21121 -395.21121 -0.034519726 0.39520027 -0.17025364 -0.32850581 -395.21121 0 98400 -395.21121 -395.21121 -0.22975273 -0.03778819 -0.39430639 -0.25716363 -395.21121 0 98500 -395.21121 -395.21121 -0.0027646852 -0.00080402877 -0.00052410918 -0.0069659177 -395.21121 0 98600 -395.21121 -395.21121 5.2290013e-06 -0.00030087932 0.00025123247 6.533385e-05 -395.21121 0 98700 -395.21121 -395.21121 -2.1875146e-06 -1.0689248e-05 4.8083415e-06 -6.8163736e-07 -395.21121 0 98800 -395.21121 -395.21121 -6.7443087e-09 -1.2472601e-08 -1.4990303e-08 7.2299779e-09 -395.21121 0 98885 -395.21121 -395.21121 9.9372822e-10 1.1575454e-08 -3.0183549e-09 -5.5759143e-09 -395.21121 0 Loop time of 0.914454 on 1 procs for 802 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209645939 -395.211212427 -395.211212427 Force two-norm initial, final = 0.663225 1.66884e-11 Force max component initial, final = 0.527579 1.3884e-11 Final line search alpha, max atom move = 1 1.3884e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78051 | 0.78051 | 0.78051 | 0.0 | 85.35 Neigh | 0.036574 | 0.036574 | 0.036574 | 0.0 | 4.00 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 2.79 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.07093 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98885 -395.15592 -395.15592 318.13349 465.38209 42.698921 446.31945 -395.15592 0 98900 -395.15839 -395.15839 -3.537518 -9.8069791 -29.013351 28.207776 -395.15839 0 99000 -395.15889 -395.15889 -4.5213401 0.98070766 -11.786427 -2.7583004 -395.15889 0 99100 -395.15891 -395.15891 0.48686455 0.46761343 0.50137392 0.4916063 -395.15891 0 99200 -395.15891 -395.15891 -0.00011795643 -0.0046453717 0.0020212851 0.0022702173 -395.15891 0 99300 -395.15891 -395.15891 1.3951919e-06 -2.1946445e-06 -7.6794783e-06 1.4059698e-05 -395.15891 0 99373 -395.15891 -395.15891 1.1252506e-07 1.2299824e-07 1.3688399e-07 7.7692948e-08 -395.15891 0 Loop time of 0.608382 on 1 procs for 488 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 = -395.155923122 -395.158907873 -395.158907873 Force two-norm initial, final = 0.791813 2.51286e-10 Force max component initial, final = 0.558422 1.64361e-10 Final line search alpha, max atom move = 1 1.64361e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49467 | 0.49467 | 0.49467 | 0.0 | 81.31 Neigh | 0.049975 | 0.049975 | 0.049975 | 0.0 | 8.21 Comm | 0.017682 | 0.017682 | 0.017682 | 0.0 | 2.91 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.07 Other | | 0.04551 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 Neighbor list builds = 98 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 : 99373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99373 -395.0912 -395.0912 309.91294 338.02134 78.819136 512.89835 -395.0912 0 99400 -395.0952 -395.0952 -155.65608 -71.42142 -183.28077 -212.26604 -395.0952 0 99500 -395.09563 -395.09563 -9.1792161 -21.052509 -3.1446911 -3.3404478 -395.09563 0 99600 -395.09565 -395.09565 -0.23401019 0.40164398 -0.035809635 -1.0678649 -395.09565 0 99700 -395.09565 -395.09565 0.01584791 0.0051569206 0.028850465 0.013536343 -395.09565 0 99789 -395.09565 -395.09565 -0.0049408713 -0.016239526 0.01941403 -0.017997118 -395.09565 0 Loop time of 0.493676 on 1 procs for 416 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 = -395.091198503 -395.095652626 -395.095652626 Force two-norm initial, final = 0.767324 3.76059e-05 Force max component initial, final = 0.615718 2.33205e-05 Final line search alpha, max atom move = 1 2.33205e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40326 | 0.40326 | 0.40326 | 0.0 | 81.68 Neigh | 0.039204 | 0.039204 | 0.039204 | 0.0 | 7.94 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.94 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.07 Other | | 0.03628 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24132 ave 24132 max 24132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24132 Ave neighs/atom = 208.034 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99789 -395.02491 -395.02491 251.76277 128.03512 107.66591 519.58729 -395.02491 0 99800 -395.02914 -395.02914 -199.47529 -166.50561 -237.67057 -194.2497 -395.02914 0 99900 -395.0302 -395.0302 40.843257 60.525026 13.322096 48.682649 -395.0302 0 100000 -395.03026 -395.03026 -0.21954743 -0.089731184 -0.048465464 -0.52044566 -395.03026 0 100100 -395.03026 -395.03026 0.068203256 0.020372183 0.14890253 0.035335057 -395.03026 0 100200 -395.03026 -395.03026 0.021313472 0.024843953 0.013226375 0.025870087 -395.03026 0 100300 -395.03026 -395.03026 1.6865019e-05 1.7692344e-05 -2.5936448e-05 5.883916e-05 -395.03026 0 100400 -395.03026 -395.03026 8.8854587e-08 7.1806962e-08 6.5056982e-08 1.2969982e-07 -395.03026 0 100428 -395.03026 -395.03026 -8.534392e-08 -1.037817e-07 -5.2476904e-08 -9.9773156e-08 -395.03026 0 Loop time of 0.757362 on 1 procs for 639 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.024914856 -395.030263287 -395.030263287 Force two-norm initial, final = 0.685546 2.53322e-10 Force max component initial, final = 0.624069 1.24727e-10 Final line search alpha, max atom move = 1 1.24727e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61516 | 0.61516 | 0.61516 | 0.0 | 81.22 Neigh | 0.06378 | 0.06378 | 0.06378 | 0.0 | 8.42 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.05548 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24104 ave 24104 max 24104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24104 Ave neighs/atom = 207.793 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100428 -394.96255 -394.96255 148.84462 -108.50857 114.7202 440.32224 -394.96255 0 100500 -394.96693 -394.96693 4.3267104 4.4895581 5.8950906 2.5954823 -394.96693 0 100600 -394.9671 -394.9671 0.74181495 0.1474799 1.2908592 0.78710576 -394.9671 0 100700 -394.9671 -394.9671 0.63429023 -0.050187752 0.93113577 1.0219227 -394.9671 0 100800 -394.9671 -394.9671 -1.1551459 -1.2421162 -3.6903564 1.467035 -394.9671 0 100900 -394.9671 -394.9671 0.35774602 0.38798011 0.37547469 0.30978326 -394.9671 0 101000 -394.9671 -394.9671 0.0023019274 0.0018688024 0.0013601278 0.0036768521 -394.9671 0 101068 -394.9671 -394.9671 -0.00037816269 -0.0017553288 0.0049155044 -0.0042946637 -394.9671 0 Loop time of 0.727961 on 1 procs for 640 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.962551946 -394.967098401 -394.967098401 Force two-norm initial, final = 0.591509 8.18305e-06 Force max component initial, final = 0.529131 5.90801e-06 Final line search alpha, max atom move = 1 5.90801e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61256 | 0.61256 | 0.61256 | 0.0 | 84.15 Neigh | 0.038826 | 0.038826 | 0.038826 | 0.0 | 5.33 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 2.80 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.09 Other | | 0.05543 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 79 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 : 101068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101068 -394.90226 -394.90226 54.143749 -247.72879 97.889159 312.27088 -394.90226 0 101100 -394.90483 -394.90483 -9.7827724 -9.9127048 -12.641001 -6.7946117 -394.90483 0 101200 -394.90503 -394.90503 -0.22203011 0.88562452 -0.64419589 -0.90751896 -394.90503 0 101300 -394.90503 -394.90503 -0.12608033 -0.2258422 0.16200239 -0.3144012 -394.90503 0 101400 -394.90503 -394.90503 -0.14415136 -0.20484973 -0.44452205 0.2169177 -394.90503 0 101500 -394.90503 -394.90503 0.042457273 0.092784709 0.088142535 -0.053555423 -394.90503 0 101600 -394.90503 -394.90503 0.036537766 0.021093505 0.066285017 0.022234776 -394.90503 0 101700 -394.90503 -394.90503 0.024475403 0.023800111 0.029114788 0.020511309 -394.90503 0 101800 -394.90503 -394.90503 0.014258011 0.011758105 0.015248037 0.01576789 -394.90503 0 101900 -394.90503 -394.90503 -7.354077e-09 -7.381633e-09 -2.2771452e-09 -1.2403453e-08 -394.90503 0 102000 -394.90503 -394.90503 -2.0641606e-09 -6.4116498e-11 7.7290721e-10 -6.9012724e-09 -394.90503 0 102040 -394.90503 -394.90503 -1.3982054e-09 -1.7488787e-09 -1.2145145e-11 -2.4335923e-09 -394.90503 0 Loop time of 1.10907 on 1 procs for 972 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 = -394.902258268 -394.90503382 -394.90503382 Force two-norm initial, final = 0.515847 3.67097e-12 Force max component initial, final = 0.375388 2.92481e-12 Final line search alpha, max atom move = 1 2.92481e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9598 | 0.9598 | 0.9598 | 0.0 | 86.54 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 2.57 Comm | 0.03008 | 0.03008 | 0.03008 | 0.0 | 2.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.08 Other | | 0.08963 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 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 : 102040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102040 -394.84294 -394.84294 71.425201 -172.51615 84.657147 302.13461 -394.84294 0 102100 -394.84556 -394.84556 -75.538941 -60.594399 -102.93934 -63.083086 -394.84556 0 102200 -394.84562 -394.84562 -0.99402101 -2.3981827 1.0707094 -1.6545897 -394.84562 0 102300 -394.84562 -394.84562 0.5934082 0.7232497 0.78099089 0.27598403 -394.84562 0 102400 -394.84562 -394.84562 -0.021468825 -0.067848376 -0.018588911 0.022030813 -394.84562 0 102464 -394.84562 -394.84562 0.00038378709 0.0068973657 -0.00028309852 -0.0054629059 -394.84562 0 Loop time of 0.64942 on 1 procs for 424 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.842938675 -394.845617145 -394.845617145 Force two-norm initial, final = 0.456032 1.32908e-05 Force max component initial, final = 0.363271 8.29755e-06 Final line search alpha, max atom move = 1 8.29755e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56192 | 0.56192 | 0.56192 | 0.0 | 86.53 Neigh | 0.034128 | 0.034128 | 0.034128 | 0.0 | 5.26 Comm | 0.014648 | 0.014648 | 0.014648 | 0.0 | 2.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.06 Other | | 0.03823 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102464 -394.79035 -394.79035 111.20811 -75.446304 77.01466 332.05598 -394.79035 0 102500 -394.79314 -394.79314 -4.2781687 -4.6194757 -3.842692 -4.3723385 -394.79314 0 102600 -394.7933 -394.7933 1.2944131 -0.98404861 2.0706471 2.7966409 -394.7933 0 102700 -394.7933 -394.7933 -0.11858659 -0.25819144 0.012262545 -0.10983088 -394.7933 0 102800 -394.7933 -394.7933 0.00012382815 0.00051506256 -0.00012889735 -1.4680751e-05 -394.7933 0 102900 -394.7933 -394.7933 1.8429862e-08 -1.4068881e-07 5.5799726e-08 1.4017866e-07 -394.7933 0 103000 -394.7933 -394.7933 -9.2068925e-08 -1.7344416e-08 -1.1800115e-07 -1.4086121e-07 -394.7933 0 103058 -394.7933 -394.7933 1.4338634e-09 -5.7996211e-10 1.8923561e-09 2.9891961e-09 -394.7933 0 Loop time of 0.679377 on 1 procs for 594 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.790350977 -394.793298694 -394.793298694 Force two-norm initial, final = 0.448089 4.79475e-12 Force max component initial, final = 0.399332 3.5946e-12 Final line search alpha, max atom move = 1 3.5946e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58023 | 0.58023 | 0.58023 | 0.0 | 85.41 Neigh | 0.027395 | 0.027395 | 0.027395 | 0.0 | 4.03 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 2.74 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.05247 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103058 -394.74759 -394.74759 138.60228 -11.653791 66.877566 360.58308 -394.74759 0 103100 -394.75044 -394.75044 -70.942655 -112.32622 -66.361078 -34.140663 -394.75044 0 103200 -394.7506 -394.7506 -22.21139 -27.553671 -39.168065 0.087564357 -394.7506 0 103300 -394.75062 -394.75062 -0.0081327239 0.01227661 -0.7455022 0.70882742 -394.75062 0 103400 -394.75062 -394.75062 -0.17930175 -0.54367193 0.1116906 -0.10592392 -394.75062 0 103500 -394.75062 -394.75062 -0.030992454 -0.023955318 -0.033161038 -0.035861005 -394.75062 0 103600 -394.75062 -394.75062 3.175158e-05 0.0001954161 3.7386281e-05 -0.00013754764 -394.75062 0 103700 -394.75062 -394.75062 -7.2916486e-06 2.5934407e-05 -3.2085758e-05 -1.5723594e-05 -394.75062 0 103792 -394.75062 -394.75062 1.8264457e-06 -3.6390585e-06 3.2985859e-06 5.8198098e-06 -394.75062 0 Loop time of 0.975561 on 1 procs for 734 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 = -394.747592128 -394.750616135 -394.750616135 Force two-norm initial, final = 0.467888 9.19613e-09 Force max component initial, final = 0.433759 7.00068e-09 Final line search alpha, max atom move = 1 7.00068e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75644 | 0.75644 | 0.75644 | 0.0 | 77.54 Neigh | 0.11101 | 0.11101 | 0.11101 | 0.0 | 11.38 Comm | 0.039026 | 0.039026 | 0.039026 | 0.0 | 4.00 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.07 Other | | 0.06824 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 218 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103792 -394.7156 -394.7156 151.95952 28.035627 49.907307 377.93563 -394.7156 0 103800 -394.71759 -394.71759 27.254178 32.624413 37.359037 11.779085 -394.71759 0 103900 -394.71835 -394.71835 -1.6649806 1.8257515 -6.6978082 -0.12288508 -394.71835 0 104000 -394.71838 -394.71838 -0.29568775 0.44475478 -1.255283 -0.076535047 -394.71838 0 104100 -394.71838 -394.71838 -0.68677524 -0.61852859 -0.50860003 -0.9331971 -394.71838 0 104200 -394.71838 -394.71838 -0.0048310486 -0.049422144 0.037001444 -0.0020724462 -394.71838 0 104252 -394.71838 -394.71838 -0.00035077354 0.0053087294 -0.0016133812 -0.0047476689 -394.71838 0 Loop time of 0.649007 on 1 procs for 460 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.715599849 -394.7183765 -394.7183765 Force two-norm initial, final = 0.482032 8.93326e-06 Force max component initial, final = 0.454777 6.39057e-06 Final line search alpha, max atom move = 1 6.39057e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52856 | 0.52856 | 0.52856 | 0.0 | 81.44 Neigh | 0.040454 | 0.040454 | 0.040454 | 0.0 | 6.23 Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 2.75 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0084307 | 0.0084307 | 0.0084307 | 0.0 | 1.30 Other | | 0.05362 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 78 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 : 104252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104252 -394.69388 -394.69388 148.64484 48.110867 26.240174 371.58347 -394.69388 0 104300 -394.69594 -394.69594 5.2181845 5.4651184 8.2025502 1.9868849 -394.69594 0 104400 -394.69608 -394.69608 1.3835953 2.122616 0.69979129 1.3283785 -394.69608 0 104500 -394.69609 -394.69609 -0.0081471356 -0.12331046 0.010667659 0.088201398 -394.69609 0 104600 -394.69609 -394.69609 -0.0026603689 0.012325789 0.0018509874 -0.022157883 -394.69609 0 104700 -394.69609 -394.69609 -9.9831962e-08 2.5263636e-06 3.0178902e-06 -5.8437497e-06 -394.69609 0 104800 -394.69609 -394.69609 -4.8783792e-09 -1.7832353e-08 2.1194378e-08 -1.7997163e-08 -394.69609 0 104900 -394.69609 -394.69609 -2.4481259e-09 7.1151374e-10 -3.3252769e-09 -4.7306146e-09 -394.69609 0 104941 -394.69609 -394.69609 2.329805e-09 4.4522533e-09 -6.9617783e-10 3.2333396e-09 -394.69609 0 Loop time of 1.00771 on 1 procs for 689 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693884648 -394.696086566 -394.696086566 Force two-norm initial, final = 0.468684 6.78894e-12 Force max component initial, final = 0.44728 5.36098e-12 Final line search alpha, max atom move = 1 5.36098e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81232 | 0.81232 | 0.81232 | 0.0 | 80.61 Neigh | 0.073729 | 0.073729 | 0.073729 | 0.0 | 7.32 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 4.26 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.07 Other | | 0.078 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 80 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 : 104941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104941 -394.68077 -394.68077 120.84983 43.181755 -1.1315178 320.49926 -394.68077 0 105000 -394.6821 -394.6821 -0.4040339 -10.59051 9.8516187 -0.47321056 -394.6821 0 105100 -394.68216 -394.68216 -0.76878656 -1.0245576 -0.91811252 -0.36368955 -394.68216 0 105200 -394.68216 -394.68216 0.54919042 0.43814002 0.65437037 0.55506088 -394.68216 0 105300 -394.68216 -394.68216 -0.0011394483 -0.0011488198 -0.0012228944 -0.0010466308 -394.68216 0 105400 -394.68216 -394.68216 -3.5037715e-06 -2.6793847e-06 -2.0094213e-06 -5.8225086e-06 -394.68216 0 105500 -394.68216 -394.68216 -1.4632378e-08 4.5345466e-09 -2.3555193e-08 -2.4876487e-08 -394.68216 0 105508 -394.68216 -394.68216 -1.446644e-08 -6.4019321e-08 1.3244901e-07 -1.1182901e-07 -394.68216 0 Loop time of 0.654215 on 1 procs for 567 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 = -394.680770343 -394.682159697 -394.682159697 Force two-norm initial, final = 0.400804 2.31673e-10 Force max component initial, final = 0.385907 1.59528e-10 Final line search alpha, max atom move = 1 1.59528e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55157 | 0.55157 | 0.55157 | 0.0 | 84.31 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 4.91 Comm | 0.019178 | 0.019178 | 0.019178 | 0.0 | 2.93 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.08 Other | | 0.05069 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 68 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 : 105508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105508 -394.67372 -394.67372 73.963693 21.396698 -24.825923 225.3203 -394.67372 0 105600 -394.67434 -394.67434 6.7752591 3.9781612 7.1769155 9.1707006 -394.67434 0 105700 -394.67435 -394.67435 0.5363468 0.51596197 0.73167102 0.36140741 -394.67435 0 105800 -394.67435 -394.67435 0.00032506224 -0.028189605 0.010964236 0.018200556 -394.67435 0 105900 -394.67435 -394.67435 0.00019467565 0.0098012 -0.0042374909 -0.0049796821 -394.67435 0 106000 -394.67435 -394.67435 -0.00010084075 -0.00016843733 -0.00081985837 0.00068577345 -394.67435 0 106100 -394.67435 -394.67435 5.4094277e-05 4.5249819e-05 6.315502e-05 5.3877992e-05 -394.67435 0 106200 -394.67435 -394.67435 -2.3729295e-07 -1.0395937e-06 -6.7467217e-07 1.002387e-06 -394.67435 0 106212 -394.67435 -394.67435 3.0622032e-08 1.3790334e-06 -2.6790895e-06 1.3919221e-06 -394.67435 0 Loop time of 0.811573 on 1 procs for 704 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 = -394.673717609 -394.674345753 -394.674345753 Force two-norm initial, final = 0.281296 4.07056e-09 Force max component initial, final = 0.271368 3.22731e-09 Final line search alpha, max atom move = 1 3.22731e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69074 | 0.69074 | 0.69074 | 0.0 | 85.11 Neigh | 0.032247 | 0.032247 | 0.032247 | 0.0 | 3.97 Comm | 0.023151 | 0.023151 | 0.023151 | 0.0 | 2.85 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.08 Other | | 0.06459 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 62 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 : 106212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106212 -394.67049 -394.67049 31.884418 12.706747 -36.054273 119.00078 -394.67049 0 106300 -394.67066 -394.67066 -0.15008414 -0.81072966 -0.36741155 0.7278888 -394.67066 0 106400 -394.67067 -394.67067 0.16845065 0.059292894 0.19767333 0.24838573 -394.67067 0 106500 -394.67067 -394.67067 0.011668121 0.010939978 0.0065261323 0.017538254 -394.67067 0 106600 -394.67067 -394.67067 -0.02085017 0.011718934 0.034794475 -0.10906392 -394.67067 0 106700 -394.67067 -394.67067 1.0999817e-06 -0.0033244983 0.0010111246 0.0023166737 -394.67067 0 106800 -394.67067 -394.67067 -2.1630556e-06 -3.0214696e-06 7.5833592e-08 -3.5435308e-06 -394.67067 0 106900 -394.67067 -394.67067 1.1679314e-07 -4.9016305e-07 3.6934394e-07 4.7119854e-07 -394.67067 0 107000 -394.67067 -394.67067 1.3098196e-08 1.1194825e-08 1.6311313e-08 1.1788451e-08 -394.67067 0 107017 -394.67067 -394.67067 1.3702096e-08 1.1869776e-08 1.5139269e-08 1.4097244e-08 -394.67067 0 Loop time of 0.920874 on 1 procs for 805 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670491393 -394.670665357 -394.670665357 Force two-norm initial, final = 0.15401 2.93957e-11 Force max component initial, final = 0.143341 1.82382e-11 Final line search alpha, max atom move = 1 1.82382e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79969 | 0.79969 | 0.79969 | 0.0 | 86.84 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 2.05 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.07637 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 36 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 : 107017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107017 -394.67008 -394.67008 5.0255396 29.441957 -33.668647 19.303309 -394.67008 0 107100 -394.67009 -394.67009 0.18219208 0.88119472 1.0528389 -1.3874573 -394.67009 0 107200 -394.67009 -394.67009 0.18539532 0.63799808 0.74756095 -0.82937308 -394.67009 0 107300 -394.67009 -394.67009 0.14178731 0.082837381 0.14458508 0.19793947 -394.67009 0 107400 -394.67009 -394.67009 0.2473278 0.24162117 0.30629928 0.19406294 -394.67009 0 107500 -394.67009 -394.67009 0.00074587808 0.002763126 -0.012223983 0.011698491 -394.67009 0 107587 -394.67009 -394.67009 -0.00010325624 0.00039031926 -0.00029650632 -0.00040358166 -394.67009 0 Loop time of 0.619618 on 1 procs for 570 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670079104 -394.670094925 -394.670094925 Force two-norm initial, final = 0.0593286 7.73663e-07 Force max component initial, final = 0.0405576 4.86153e-07 Final line search alpha, max atom move = 1 4.86153e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54899 | 0.54899 | 0.54899 | 0.0 | 88.60 Neigh | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 0.32 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.65 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.0516 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 107587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107587 -394.67258 -394.67258 -19.350779 50.22958 -27.86736 -80.414558 -394.67258 0 107600 -394.67265 -394.67265 16.064917 12.559316 17.65136 17.984077 -394.67265 0 107700 -394.67267 -394.67267 -0.54598923 -4.2439258 1.2155527 1.3904055 -394.67267 0 107800 -394.67267 -394.67267 0.2799658 0.6189718 0.60871081 -0.38778522 -394.67267 0 107900 -394.67267 -394.67267 0.014267622 0.045202348 -0.01783007 0.01543059 -394.67267 0 108000 -394.67267 -394.67267 9.2280179e-08 -9.7971388e-08 5.1133449e-07 -1.3652257e-07 -394.67267 0 108043 -394.67267 -394.67267 1.5167061e-06 1.4385318e-06 1.5910366e-06 1.5205499e-06 -394.67267 0 Loop time of 0.52284 on 1 procs for 456 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672578234 -394.672670947 -394.672670947 Force two-norm initial, final = 0.121164 4.43443e-09 Force max component initial, final = 0.0968691 1.9166e-09 Final line search alpha, max atom move = 1 1.9166e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44886 | 0.44886 | 0.44886 | 0.0 | 85.85 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.06 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.82 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.08 Other | | 0.04269 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24026 Ave neighs/atom = 207.121 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108043 -394.67906 -394.67906 -58.335018 46.150719 -31.606076 -189.5497 -394.67906 0 108100 -394.67949 -394.67949 -1.6927187 -19.339395 16.317131 -2.0558914 -394.67949 0 108200 -394.67952 -394.67952 0.39109173 0.39128378 0.18369814 0.59829327 -394.67952 0 108300 -394.67952 -394.67952 0.33305591 -0.21985519 0.18754251 1.0314804 -394.67952 0 108400 -394.67952 -394.67952 -1.6726277 -1.8324408 -1.1778974 -2.0075449 -394.67952 0 108500 -394.67952 -394.67952 -0.012414456 -0.024948056 -0.0072122742 -0.0050830375 -394.67952 0 108600 -394.67952 -394.67952 -0.00033993753 -0.0017536187 0.0020541481 -0.001320342 -394.67952 0 108700 -394.67952 -394.67952 9.9030786e-06 -6.1842694e-06 -3.2455557e-05 6.8349062e-05 -394.67952 0 108800 -394.67952 -394.67952 2.6364692e-09 -1.0224153e-09 7.7768236e-09 1.1549994e-09 -394.67952 0 108880 -394.67952 -394.67952 2.8417963e-09 4.082543e-09 1.1813053e-08 -7.3702075e-09 -394.67952 0 Loop time of 1.0285 on 1 procs for 837 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679058257 -394.679516051 -394.679516051 Force two-norm initial, final = 0.243191 2.14648e-11 Force max component initial, final = 0.228326 1.42282e-11 Final line search alpha, max atom move = 1 1.42282e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8597 | 0.8597 | 0.8597 | 0.0 | 83.59 Neigh | 0.04291 | 0.04291 | 0.04291 | 0.0 | 4.17 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 2.54 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.08 Other | | 0.0988 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108880 -394.69169 -394.69169 -113.40161 14.703095 -47.619321 -307.28861 -394.69169 0 108900 -394.69274 -394.69274 3.7991018 3.377091 -22.378305 30.398519 -394.69274 0 109000 -394.69291 -394.69291 1.5666634 4.0320366 2.2383118 -1.5703582 -394.69291 0 109100 -394.69292 -394.69292 0.43084704 -0.029018985 0.35253319 0.96902691 -394.69292 0 109200 -394.69292 -394.69292 0.75615293 1.4072648 -0.29287288 1.1540669 -394.69292 0 109300 -394.69292 -394.69292 0.15116801 -0.11990615 0.35056217 0.22284802 -394.69292 0 109400 -394.69292 -394.69292 0.18536385 0.021130146 0.27842663 0.25653479 -394.69292 0 109500 -394.69292 -394.69292 0.12751792 0.00047865598 0.21508659 0.16698853 -394.69292 0 109600 -394.69292 -394.69292 -0.046849921 0.0061864701 -0.12594398 -0.020792251 -394.69292 0 109700 -394.69292 -394.69292 0.00030837441 0.00047510979 0.00018495083 0.00026506262 -394.69292 0 109800 -394.69292 -394.69292 6.16892e-05 5.9381943e-05 5.9785219e-05 6.5900438e-05 -394.69292 0 109900 -394.69292 -394.69292 3.5320245e-08 2.6573786e-08 1.1169585e-08 6.8217365e-08 -394.69292 0 109975 -394.69292 -394.69292 3.0583079e-09 3.3603756e-09 3.6027487e-09 2.2117995e-09 -394.69292 0 Loop time of 1.26493 on 1 procs for 1095 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691686685 -394.692917624 -394.692917624 Force two-norm initial, final = 0.383406 8.23145e-12 Force max component initial, final = 0.370106 4.33821e-12 Final line search alpha, max atom move = 1 4.33821e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 84.89 Neigh | 0.051542 | 0.051542 | 0.051542 | 0.0 | 4.07 Comm | 0.035654 | 0.035654 | 0.035654 | 0.0 | 2.82 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.09 Other | | 0.1026 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 100 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 : 109975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109975 -394.71384 -394.71384 -171.3605 -24.231744 -69.998433 -419.85131 -394.71384 0 110000 -394.7159 -394.7159 3.550185 5.768222 5.5070874 -0.62475446 -394.7159 0 110100 -394.71623 -394.71623 -0.0041785736 0.85957541 -0.50036383 -0.3717473 -394.71623 0 110200 -394.71624 -394.71624 -0.29882067 -1.6134613 -0.1620111 0.87901043 -394.71624 0 110300 -394.71624 -394.71624 -0.050998743 -0.0088846941 -0.042265099 -0.10184644 -394.71624 0 110400 -394.71624 -394.71624 -0.00263078 -0.0016856081 -0.0027381436 -0.0034685881 -394.71624 0 110500 -394.71624 -394.71624 8.3025124e-06 -7.8800572e-08 1.0825402e-05 1.4160936e-05 -394.71624 0 110600 -394.71624 -394.71624 6.3523026e-09 -1.5927531e-07 1.1360148e-07 6.4730746e-08 -394.71624 0 110699 -394.71624 -394.71624 4.4274293e-09 -1.0455808e-08 4.2926804e-09 1.9445415e-08 -394.71624 0 Loop time of 0.896453 on 1 procs for 724 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.713836746 -394.716236794 -394.716236794 Force two-norm initial, final = 0.525363 3.02514e-11 Force max component initial, final = 0.505562 2.3417e-11 Final line search alpha, max atom move = 1 2.3417e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7421 | 0.7421 | 0.7421 | 0.0 | 82.78 Neigh | 0.043237 | 0.043237 | 0.043237 | 0.0 | 4.82 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 3.78 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.07 Other | | 0.07648 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 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 : 110699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110699 -394.74951 -394.74951 -214.42421 -46.834127 -89.65812 -506.78037 -394.74951 0 110700 -394.74962 -394.74962 109.41021 205.39082 181.49768 -58.657874 -394.74962 0 110800 -394.75309 -394.75309 6.5017309 5.8967924 5.090928 8.5174723 -394.75309 0 110900 -394.75313 -394.75313 1.2944904 0.51108187 2.7865935 0.58579579 -394.75313 0 111000 -394.75313 -394.75313 0.066908664 -0.051468508 0.75563034 -0.50343584 -394.75313 0 111100 -394.75313 -394.75313 -0.057788848 -0.10431116 0.17990016 -0.24895555 -394.75313 0 111200 -394.75313 -394.75313 -0.014569788 -0.0068541212 -0.054004728 0.017149485 -394.75313 0 111300 -394.75313 -394.75313 0.00054614289 0.00074014342 -0.00036567244 0.0012639577 -394.75313 0 111400 -394.75313 -394.75313 1.554332e-06 7.5271587e-06 -2.0338421e-05 1.7474259e-05 -394.75313 0 111500 -394.75313 -394.75313 7.6006305e-09 1.7090354e-09 1.1399084e-08 9.6937719e-09 -394.75313 0 111600 -394.75313 -394.75313 3.1969047e-09 5.1681048e-09 1.0228206e-08 -5.8055964e-09 -394.75313 0 111610 -394.75313 -394.75313 -5.3689674e-09 -4.2622927e-09 -1.7972642e-09 -1.0047345e-08 -394.75313 0 Loop time of 1.19447 on 1 procs for 911 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.749506371 -394.75312724 -394.75312724 Force two-norm initial, final = 0.637677 1.34528e-11 Force max component initial, final = 0.610022 1.20951e-11 Final line search alpha, max atom move = 1 1.20951e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98708 | 0.98708 | 0.98708 | 0.0 | 82.64 Neigh | 0.081616 | 0.081616 | 0.081616 | 0.0 | 6.83 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 2.70 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.09242 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111610 -394.80153 -394.80153 -230.73636 -40.411449 -100.32842 -551.4692 -394.80153 0 111700 -394.80583 -394.80583 57.310927 30.854916 101.68632 39.391544 -394.80583 0 111800 -394.8059 -394.8059 0.673297 0.25638352 1.01282 0.75068751 -394.8059 0 111900 -394.8059 -394.8059 0.19084616 -1.5699125 2.3455979 -0.20314692 -394.8059 0 112000 -394.8059 -394.8059 -1.2915266 -1.4954006 -1.1467058 -1.2324734 -394.8059 0 112100 -394.8059 -394.8059 9.0781649e-05 8.5520095e-05 -0.00016481343 0.00035163828 -394.8059 0 112200 -394.8059 -394.8059 5.9899731e-07 2.7992015e-06 1.4366553e-05 -1.5368763e-05 -394.8059 0 112300 -394.8059 -394.8059 -1.70505e-07 -5.0402343e-07 2.0673174e-08 -2.8164733e-08 -394.8059 0 112381 -394.8059 -394.8059 -2.2750565e-07 -3.3576279e-07 -1.5641138e-07 -1.9034278e-07 -394.8059 0 Loop time of 0.988779 on 1 procs for 771 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801534604 -394.805900979 -394.805900979 Force two-norm initial, final = 0.695118 5.09477e-10 Force max component initial, final = 0.663528 4.03787e-10 Final line search alpha, max atom move = 1 4.03787e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84299 | 0.84299 | 0.84299 | 0.0 | 85.26 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 3.46 Comm | 0.025806 | 0.025806 | 0.025806 | 0.0 | 2.61 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.08492 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 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 : 112381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112381 -394.86979 -394.86979 -217.24181 2.4654443 -101.866 -552.32489 -394.86979 0 112400 -394.87368 -394.87368 -15.356246 -10.014047 -17.947773 -18.106919 -394.87368 0 112500 -394.87418 -394.87418 1.1334172 -2.5750644 2.1237195 3.8515964 -394.87418 0 112600 -394.8742 -394.8742 -1.7323719 -0.89640362 -1.4167502 -2.8839619 -394.8742 0 112700 -394.8742 -394.8742 0.014579043 0.034580479 0.0031233579 0.0060332906 -394.8742 0 112800 -394.8742 -394.8742 0.00064205239 0.0018364353 6.3426132e-05 2.6295733e-05 -394.8742 0 112900 -394.8742 -394.8742 2.1604951e-05 3.1041247e-05 8.5533875e-06 2.5220217e-05 -394.8742 0 113000 -394.8742 -394.8742 4.7172523e-09 4.3426266e-07 -1.1229151e-06 7.0280416e-07 -394.8742 0 113002 -394.8742 -394.8742 -5.2826956e-08 -4.7519748e-08 -4.8891576e-08 -6.2069545e-08 -394.8742 0 Loop time of 0.852191 on 1 procs for 621 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.8697914 -394.874195739 -394.874195739 Force two-norm initial, final = 0.696686 1.68981e-10 Force max component initial, final = 0.664261 7.46575e-11 Final line search alpha, max atom move = 1 7.46575e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69984 | 0.69984 | 0.69984 | 0.0 | 82.12 Neigh | 0.052703 | 0.052703 | 0.052703 | 0.0 | 6.18 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 2.60 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.07669 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24114 ave 24114 max 24114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24114 Ave neighs/atom = 207.879 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113002 -394.95079 -394.95079 -178.39254 87.874743 -100.4082 -522.64417 -394.95079 0 113100 -394.95471 -394.95471 6.7941953 9.2050985 2.8611332 8.3163542 -394.95471 0 113200 -394.95475 -394.95475 -0.24461359 -0.46806273 0.18835694 -0.45413497 -394.95475 0 113300 -394.95475 -394.95475 -0.032094853 -2.0402135 -0.17471814 2.118647 -394.95475 0 113400 -394.95475 -394.95475 -0.11432449 -0.1164002 -0.12245566 -0.10411761 -394.95475 0 113500 -394.95475 -394.95475 -0.0061511076 -0.011111525 -0.010096066 0.0027542678 -394.95475 0 113600 -394.95475 -394.95475 0.0093335752 0.0095798628 0.0084098892 0.010010974 -394.95475 0 113700 -394.95475 -394.95475 -0.0037838302 -0.003576295 0.0059669223 -0.013742118 -394.95475 0 113800 -394.95475 -394.95475 4.475693e-07 2.1413097e-05 1.5275479e-05 -3.5345868e-05 -394.95475 0 113900 -394.95475 -394.95475 1.9253487e-08 2.2062263e-08 1.4453191e-08 2.1245008e-08 -394.95475 0 Loop time of 1.02007 on 1 procs for 898 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.950785313 -394.954749139 -394.954749139 Force two-norm initial, final = 0.670082 4.61119e-11 Force max component initial, final = 0.628318 2.65085e-11 Final line search alpha, max atom move = 1 2.65085e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85948 | 0.85948 | 0.85948 | 0.0 | 84.26 Neigh | 0.046655 | 0.046655 | 0.046655 | 0.0 | 4.57 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.88 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.09 Other | | 0.08347 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24120 ave 24120 max 24120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24120 Ave neighs/atom = 207.931 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113900 -395.03824 -395.03824 -130.88551 201.94838 -105.51804 -489.08687 -395.03824 0 114000 -395.04182 -395.04182 -42.235408 -36.196398 -42.896007 -47.613819 -395.04182 0 114100 -395.04185 -395.04185 0.11680608 0.47077961 -0.021623045 -0.09873831 -395.04185 0 114200 -395.04185 -395.04185 0.91231813 1.8524994 0.63360347 0.25085153 -395.04185 0 114300 -395.04185 -395.04185 -0.020963307 -0.023639634 -0.023905158 -0.015345128 -395.04185 0 114400 -395.04185 -395.04185 6.7385935e-05 -3.9064796e-05 0.00025239002 -1.1167414e-05 -395.04185 0 114500 -395.04185 -395.04185 2.3065208e-07 -1.5375374e-07 2.2419016e-06 -1.3961916e-06 -395.04185 0 114599 -395.04185 -395.04185 1.1484211e-09 -4.8983011e-10 -4.3206757e-10 4.367161e-09 -395.04185 0 Loop time of 0.82634 on 1 procs for 699 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038244138 -395.041853443 -395.041853443 Force two-norm initial, final = 0.668555 6.69972e-12 Force max component initial, final = 0.587799 5.25017e-12 Final line search alpha, max atom move = 1 5.25017e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68552 | 0.68552 | 0.68552 | 0.0 | 82.96 Neigh | 0.047823 | 0.047823 | 0.047823 | 0.0 | 5.79 Comm | 0.025197 | 0.025197 | 0.025197 | 0.0 | 3.05 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06701 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114599 -395.12703 -395.12703 -172.07634 152.97381 -125.64818 -543.55465 -395.12703 0 114600 -395.12724 -395.12724 195.51837 332.7926 207.25876 46.503757 -395.12724 0 114700 -395.13168 -395.13168 -14.507335 2.1976404 -29.606077 -16.11357 -395.13168 0 114800 -395.13169 -395.13169 0.15726713 1.216119 1.6137131 -2.3580307 -395.13169 0 114900 -395.13169 -395.13169 0.18995455 0.148694 0.11384878 0.30732086 -395.13169 0 115000 -395.13169 -395.13169 -0.012020647 -0.02813846 0.028601508 -0.036524988 -395.13169 0 115100 -395.13169 -395.13169 0.00040381256 9.5176772e-05 0.0016152038 -0.00049894291 -395.13169 0 115200 -395.13169 -395.13169 0.00037002739 0.0003104259 0.00044631247 0.00035334381 -395.13169 0 115300 -395.13169 -395.13169 1.9428909e-06 -3.6137052e-08 2.1844008e-06 3.6804088e-06 -395.13169 0 115400 -395.13169 -395.13169 -3.4213061e-09 -7.1563986e-09 -1.0807774e-08 7.7002541e-09 -395.13169 0 115460 -395.13169 -395.13169 -6.9080175e-10 -1.9787253e-09 -4.4416368e-10 3.5048376e-10 -395.13169 0 Loop time of 1.13816 on 1 procs for 861 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127029673 -395.13169413 -395.13169413 Force two-norm initial, final = 0.718926 3.41814e-12 Force max component initial, final = 0.65312 2.37597e-12 Final line search alpha, max atom move = 1 2.37597e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97377 | 0.97377 | 0.97377 | 0.0 | 85.56 Neigh | 0.042902 | 0.042902 | 0.042902 | 0.0 | 3.77 Comm | 0.029645 | 0.029645 | 0.029645 | 0.0 | 2.60 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.08 Other | | 0.09075 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 80 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 : 115460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115460 -395.21796 -395.21796 -265.45386 -56.330532 -134.05874 -605.97232 -395.21796 0 115500 -395.22311 -395.22311 78.925986 80.953947 76.852777 78.971234 -395.22311 0 115600 -395.22336 -395.22336 -5.8870436 -2.9371192 -10.73237 -3.9916416 -395.22336 0 115700 -395.22336 -395.22336 0.54753795 -0.28539385 0.56215511 1.3658526 -395.22336 0 115800 -395.22336 -395.22336 -1.2133308 -1.2795729 -0.37495651 -1.9854631 -395.22336 0 115900 -395.22336 -395.22336 0.023815899 0.12949288 -0.048845126 -0.009200052 -395.22336 0 116000 -395.22336 -395.22336 0.046973671 0.068887495 0.054291954 0.017741564 -395.22336 0 116100 -395.22336 -395.22336 0.024244102 0.051610203 -0.020628269 0.041750373 -395.22336 0 116200 -395.22336 -395.22336 0.0018074512 0.0034741816 -0.028771879 0.030720051 -395.22336 0 116300 -395.22336 -395.22336 -0.0014069098 -0.01087801 0.020853757 -0.014196476 -395.22336 0 116400 -395.22336 -395.22336 0.00015677317 -0.0015325681 0.000133577 0.0018693106 -395.22336 0 116500 -395.22336 -395.22336 4.8698256e-05 -3.8706161e-05 4.4942596e-05 0.00013985833 -395.22336 0 116600 -395.22336 -395.22336 -3.2321034e-08 4.8116533e-07 1.391493e-07 -7.1727773e-07 -395.22336 0 116700 -395.22336 -395.22336 6.5214247e-08 1.3959386e-07 1.0640128e-07 -5.0352399e-08 -395.22336 0 116780 -395.22336 -395.22336 5.0961876e-09 6.0166089e-09 7.5335117e-09 1.7384421e-09 -395.22336 0 Loop time of 1.46297 on 1 procs for 1320 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.21796129 -395.223363234 -395.223363234 Force two-norm initial, final = 0.775995 1.53315e-11 Force max component initial, final = 0.727921 9.04629e-12 Final line search alpha, max atom move = 1 9.04629e-12 Iterations, force evaluations = 1320 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 85.43 Neigh | 0.046396 | 0.046396 | 0.046396 | 0.0 | 3.17 Comm | 0.041574 | 0.041574 | 0.041574 | 0.0 | 2.84 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.08 Other | | 0.1236 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23935 ave 23935 max 23935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23935 Ave neighs/atom = 206.336 Neighbor list builds = 105 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116780 -395.30685 -395.30685 -337.59145 -275.11534 -125.01635 -612.64268 -395.30685 0 116800 -395.31128 -395.31128 -10.929153 -11.501845 -11.569306 -9.7163065 -395.31128 0 116900 -395.31182 -395.31182 -1.2830853 -1.0890882 -1.3600596 -1.4001082 -395.31182 0 117000 -395.31182 -395.31182 -0.55184223 -0.60830406 -0.71097797 -0.33624465 -395.31182 0 117100 -395.31182 -395.31182 -0.0016915018 0.00026791827 -0.0021748048 -0.0031676189 -395.31182 0 117200 -395.31182 -395.31182 -0.00091740892 -0.00096648127 -0.00082728876 -0.00095845673 -395.31182 0 117300 -395.31182 -395.31182 -1.1074165e-08 -1.1920487e-07 1.587758e-08 7.0104793e-08 -395.31182 0 117387 -395.31182 -395.31182 1.9616783e-09 1.0253862e-08 1.4459579e-08 -1.8828407e-08 -395.31182 0 Loop time of 0.67057 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 = -395.306852107 -395.311821691 -395.311821691 Force two-norm initial, final = 0.845378 3.28511e-11 Force max component initial, final = 0.735665 2.26105e-11 Final line search alpha, max atom move = 1 2.26105e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55847 | 0.55847 | 0.55847 | 0.0 | 83.28 Neigh | 0.037445 | 0.037445 | 0.037445 | 0.0 | 5.58 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.05419 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117387 -395.38421 -395.38421 -354.49039 -425.72178 -93.24267 -544.50672 -395.38421 0 117400 -395.38731 -395.38731 -109.42385 16.081244 -194.0229 -150.32989 -395.38731 0 117500 -395.38784 -395.38784 -36.360356 -41.476207 -35.483557 -32.121304 -395.38784 0 117600 -395.38785 -395.38785 0.036554643 0.018378761 0.0032084828 0.088076687 -395.38785 0 117700 -395.38785 -395.38785 -0.0070342597 -0.04096974 -0.0031121467 0.022979108 -395.38785 0 117714 -395.38785 -395.38785 -0.034605665 -0.090515538 0.059947819 -0.073249276 -395.38785 0 Loop time of 0.412522 on 1 procs for 327 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.384205069 -395.387848598 -395.387848598 Force two-norm initial, final = 0.85572 0.000159066 Force max component initial, final = 0.653576 0.000108631 Final line search alpha, max atom move = 1 0.000108631 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34542 | 0.34542 | 0.34542 | 0.0 | 83.73 Neigh | 0.024489 | 0.024489 | 0.024489 | 0.0 | 5.94 Comm | 0.011329 | 0.011329 | 0.011329 | 0.0 | 2.75 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.08 Other | | 0.03088 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 117714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117714 -395.44118 -395.44118 -316.92789 -453.39559 -58.905863 -438.48223 -395.44118 0 117800 -395.44349 -395.44349 17.46054 17.102228 9.85445 25.424942 -395.44349 0 117900 -395.44352 -395.44352 13.909518 12.386406 16.519589 12.822558 -395.44352 0 118000 -395.44352 -395.44352 -0.13897062 -0.12441326 -0.19875725 -0.093741335 -395.44352 0 118100 -395.44352 -395.44352 -0.0043476572 0.0094791148 -0.058006161 0.035484074 -395.44352 0 118200 -395.44352 -395.44352 6.8287511e-05 2.0038974e-05 0.00018811535 -3.2917946e-06 -395.44352 0 118300 -395.44352 -395.44352 -6.6280427e-07 -2.0867146e-06 -8.1396944e-07 9.1227118e-07 -395.44352 0 118400 -395.44352 -395.44352 9.633822e-10 7.5221593e-08 -3.6952977e-08 -3.5378469e-08 -395.44352 0 118492 -395.44352 -395.44352 1.6805081e-08 9.1703763e-09 5.9716681e-09 3.5273199e-08 -395.44352 0 Loop time of 0.874784 on 1 procs for 778 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 = -395.441178065 -395.443524564 -395.443524564 Force two-norm initial, final = 0.772383 4.4754e-11 Force max component initial, final = 0.543988 4.23168e-11 Final line search alpha, max atom move = 1 4.23168e-11 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74216 | 0.74216 | 0.74216 | 0.0 | 84.84 Neigh | 0.032494 | 0.032494 | 0.032494 | 0.0 | 3.71 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.08 Other | | 0.07369 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 118492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118492 -395.47492 -395.47492 -209.91013 -339.07159 -13.890667 -276.76813 -395.47492 0 118500 -395.47552 -395.47552 -67.777833 -20.567014 -81.026968 -101.73952 -395.47552 0 118600 -395.47584 -395.47584 -1.1610174 3.2627041 -3.7019281 -3.0438281 -395.47584 0 118700 -395.47585 -395.47585 0.79056389 1.2415179 1.1639102 -0.033736431 -395.47585 0 118800 -395.47585 -395.47585 0.71948845 0.94327979 0.82308003 0.39210554 -395.47585 0 118900 -395.47585 -395.47585 -0.61275853 -0.53892782 -0.64516252 -0.65418526 -395.47585 0 119000 -395.47585 -395.47585 0.063895914 0.09649183 0.044719168 0.050476744 -395.47585 0 119100 -395.47585 -395.47585 4.0462943e-05 4.940798e-05 -2.8910418e-05 0.00010089127 -395.47585 0 119200 -395.47585 -395.47585 -1.4178739e-07 -3.5665022e-07 -3.7870558e-07 3.0999362e-07 -395.47585 0 119300 -395.47585 -395.47585 -7.7890681e-10 4.2803162e-09 4.6625768e-10 -7.0832943e-09 -395.47585 0 119359 -395.47585 -395.47585 -4.0694192e-09 -1.0472393e-09 -4.7606598e-09 -6.4003584e-09 -395.47585 0 Loop time of 0.935796 on 1 procs for 867 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.47491504 -395.475853574 -395.475853574 Force two-norm initial, final = 0.531505 1.24609e-11 Force max component initial, final = 0.406665 7.67562e-12 Final line search alpha, max atom move = 1 7.67562e-12 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80133 | 0.80133 | 0.80133 | 0.0 | 85.63 Neigh | 0.027481 | 0.027481 | 0.027481 | 0.0 | 2.94 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 2.91 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.09 Other | | 0.07875 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119359 -395.48566 -395.48566 -60.137004 -153.83175 44.397172 -70.976433 -395.48566 0 119400 -395.48576 -395.48576 -1.1485014 -3.3166443 -2.0959505 1.9670907 -395.48576 0 119500 -395.48578 -395.48578 -0.32977608 0.14759938 -1.8010668 0.66413914 -395.48578 0 119600 -395.48578 -395.48578 0.2708581 0.64301158 0.68864327 -0.51908054 -395.48578 0 119700 -395.48578 -395.48578 0.021167485 0.007923165 -0.0060421061 0.061621396 -395.48578 0 119800 -395.48578 -395.48578 -0.033500885 -0.019344282 -0.14491532 0.063756948 -395.48578 0 119887 -395.48578 -395.48578 0.035112226 0.070913092 0.022271325 0.012152262 -395.48578 0 Loop time of 0.573041 on 1 procs for 528 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.485659244 -395.485776707 -395.485776707 Force two-norm initial, final = 0.21142 9.92668e-05 Force max component initial, final = 0.184449 8.50362e-05 Final line search alpha, max atom move = 1 8.50362e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50569 | 0.50569 | 0.50569 | 0.0 | 88.25 Neigh | 0.0048132 | 0.0048132 | 0.0048132 | 0.0 | 0.84 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 2.73 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.08 Other | | 0.04636 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 119887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119887 -395.46792 -395.46792 127.52212 62.45303 152.82721 167.28611 -395.46792 0 119900 -395.46814 -395.46814 7.9222225 29.720387 -8.9289902 2.9752702 -395.46814 0 120000 -395.46819 -395.46819 3.4023845 2.3165636 1.9745931 5.915997 -395.46819 0 120100 -395.4682 -395.4682 0.025295935 0.21257511 -0.30287548 0.16618818 -395.4682 0 120200 -395.4682 -395.4682 0.0078626325 0.10287478 -0.066973805 -0.012313077 -395.4682 0 120242 -395.4682 -395.4682 0.013040788 0.030185402 0.0021853013 0.0067516611 -395.4682 0 Loop time of 0.49927 on 1 procs for 355 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.467922727 -395.468195094 -395.468195094 Force two-norm initial, final = 0.285324 6.43355e-05 Force max component initial, final = 0.200566 3.61977e-05 Final line search alpha, max atom move = 1 3.61977e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41897 | 0.41897 | 0.41897 | 0.0 | 83.92 Neigh | 0.022216 | 0.022216 | 0.022216 | 0.0 | 4.45 Comm | 0.020639 | 0.020639 | 0.020639 | 0.0 | 4.13 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.07 Other | | 0.03704 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 29 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 : 120242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120242 -395.45594 -395.45594 105.32685 35.68119 128.90228 151.39707 -395.45594 0 120300 -395.45623 -395.45623 3.6396087 2.9025399 4.14079 3.8754961 -395.45623 0 120400 -395.45624 -395.45624 -0.61429263 -0.64822121 -0.61264117 -0.58201552 -395.45624 0 120500 -395.45624 -395.45624 -0.051735313 -0.037198468 0.065661801 -0.18366927 -395.45624 0 120600 -395.45624 -395.45624 -0.0076801768 -0.012287816 -0.013830931 0.0030782164 -395.45624 0 120700 -395.45624 -395.45624 -0.011367215 -0.012542582 -0.0067593005 -0.014799763 -395.45624 0 120800 -395.45624 -395.45624 -0.00029996987 -0.00033188803 -0.00022507499 -0.0003429466 -395.45624 0 120900 -395.45624 -395.45624 -2.3147257e-05 -2.506349e-05 -4.5315294e-05 9.3701389e-07 -395.45624 0 121000 -395.45624 -395.45624 -1.8420561e-08 -1.4009939e-06 1.0338226e-06 3.1190962e-07 -395.45624 0 121100 -395.45624 -395.45624 -2.2217084e-08 -3.5894958e-08 -1.644768e-08 -1.4308615e-08 -395.45624 0 121151 -395.45624 -395.45624 9.2492535e-10 -1.5316748e-10 1.4285479e-09 1.4993956e-09 -395.45624 0 Loop time of 1.01146 on 1 procs for 909 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.455940658 -395.456239946 -395.456239946 Force two-norm initial, final = 0.247613 3.11492e-12 Force max component initial, final = 0.181544 1.798e-12 Final line search alpha, max atom move = 1 1.798e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85673 | 0.85673 | 0.85673 | 0.0 | 84.70 Neigh | 0.0086193 | 0.0086193 | 0.0086193 | 0.0 | 0.85 Comm | 0.038929 | 0.038929 | 0.038929 | 0.0 | 3.85 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.1062 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 121151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121151 -395.42279 -395.42279 196.5439 141.41464 186.22386 261.9932 -395.42279 0 121200 -395.42343 -395.42343 -10.512093 4.644786 -21.069617 -15.111449 -395.42343 0 121300 -395.42346 -395.42346 -0.75817079 -0.78606445 -1.0173937 -0.47105425 -395.42346 0 121400 -395.42346 -395.42346 -0.51486327 -0.6715674 -0.48542649 -0.38759591 -395.42346 0 121500 -395.42346 -395.42346 -0.33673244 -0.59933049 -0.36611565 -0.044751179 -395.42346 0 121600 -395.42346 -395.42346 -0.28305047 -0.14739044 -0.39370963 -0.30805135 -395.42346 0 121700 -395.42346 -395.42346 -0.38913172 -0.49098589 -0.13589615 -0.54051312 -395.42346 0 121800 -395.42346 -395.42346 -0.055038396 0.00057776697 -0.19495414 0.029261189 -395.42346 0 121900 -395.42346 -395.42346 0.065519906 0.1940472 -0.06818444 0.070696961 -395.42346 0 122000 -395.42346 -395.42346 -0.00024771754 0.0029642202 0.00072933556 -0.0044367084 -395.42346 0 122100 -395.42346 -395.42346 -4.1687621e-05 7.9785014e-05 0.00018688332 -0.00039173119 -395.42346 0 122200 -395.42346 -395.42346 -1.1286607e-06 3.3699406e-07 -9.250888e-07 -2.7978872e-06 -395.42346 0 122300 -395.42346 -395.42346 1.8926518e-09 -1.9214389e-09 1.4880269e-09 6.1113673e-09 -395.42346 0 122386 -395.42346 -395.42346 -3.8775557e-12 7.6775918e-12 -3.6823307e-10 3.4892281e-10 -395.42346 0 Loop time of 1.32055 on 1 procs for 1235 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422793473 -395.423462125 -395.423462125 Force two-norm initial, final = 0.427727 1.0547e-12 Force max component initial, final = 0.3142 4.41679e-13 Final line search alpha, max atom move = 1 4.41679e-13 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 86.98 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 1.56 Comm | 0.037117 | 0.037117 | 0.037117 | 0.0 | 2.81 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.09 Other | | 0.1129 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 42 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 : 122386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122386 -395.37105 -395.37105 232.77546 160.55397 212.45699 325.31543 -395.37105 0 122400 -395.37184 -395.37184 -6.9738518 -7.1011703 -13.015143 -0.80524199 -395.37184 0 122500 -395.37204 -395.37204 3.7339369 10.02831 -0.73485732 1.9083577 -395.37204 0 122600 -395.37204 -395.37204 -0.26542574 -0.34137867 -0.36641625 -0.088482304 -395.37204 0 122700 -395.37204 -395.37204 -0.084851186 -0.11223123 -0.043954344 -0.098367986 -395.37204 0 122800 -395.37204 -395.37204 -0.0084881337 -0.018075071 0.029516095 -0.036905425 -395.37204 0 122900 -395.37204 -395.37204 9.9347504e-06 0.00021825338 5.1094239e-05 -0.00023954336 -395.37204 0 123000 -395.37204 -395.37204 2.6892349e-06 -7.1045201e-06 -4.9663527e-05 6.4835751e-05 -395.37204 0 123100 -395.37204 -395.37204 2.1917105e-07 4.2505512e-07 1.2706216e-07 1.0539587e-07 -395.37204 0 123200 -395.37204 -395.37204 -2.5151443e-08 -4.881957e-08 -1.7130206e-08 -9.5045536e-09 -395.37204 0 123300 -395.37204 -395.37204 -2.0184552e-08 -1.7266902e-08 -2.9224123e-08 -1.4062631e-08 -395.37204 0 123318 -395.37204 -395.37204 -9.7667536e-09 -1.6974791e-08 -6.7109006e-09 -5.6145687e-09 -395.37204 0 Loop time of 1.00617 on 1 procs for 932 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 = -395.371046028 -395.372040394 -395.372040394 Force two-norm initial, final = 0.511945 2.50133e-11 Force max component initial, final = 0.390229 2.03673e-11 Final line search alpha, max atom move = 1 2.03673e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85709 | 0.85709 | 0.85709 | 0.0 | 85.18 Neigh | 0.035186 | 0.035186 | 0.035186 | 0.0 | 3.50 Comm | 0.029133 | 0.029133 | 0.029133 | 0.0 | 2.90 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.08 Other | | 0.08374 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 71 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 : 123318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123318 -395.30829 -395.30829 267.15003 177.97311 214.15696 409.32 -395.30829 0 123400 -395.31009 -395.31009 3.2120329 0.58559558 7.3826185 1.6678847 -395.31009 0 123500 -395.31012 -395.31012 0.061257867 0.066746243 0.12495294 -0.0079255863 -395.31012 0 123600 -395.31012 -395.31012 -0.08072601 0.068034595 -0.36198218 0.051769552 -395.31012 0 123700 -395.31012 -395.31012 0.0084462566 -0.026848031 0.030999972 0.021186829 -395.31012 0 123800 -395.31012 -395.31012 -0.00015964161 -9.6132979e-05 -0.0001246423 -0.00025814956 -395.31012 0 123900 -395.31012 -395.31012 3.0122188e-05 2.4953442e-05 3.1921088e-05 3.3492033e-05 -395.31012 0 124000 -395.31012 -395.31012 -1.363383e-07 -3.3157215e-07 -1.7126129e-07 9.3818549e-08 -395.31012 0 124056 -395.31012 -395.31012 -6.5778044e-09 1.5576737e-07 -1.388068e-07 -3.6693982e-08 -395.31012 0 Loop time of 0.822577 on 1 procs for 738 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 = -395.308294081 -395.31011739 -395.31011739 Force two-norm initial, final = 0.605193 2.90644e-10 Force max component initial, final = 0.491131 1.86955e-10 Final line search alpha, max atom move = 1 1.86955e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69736 | 0.69736 | 0.69736 | 0.0 | 84.78 Neigh | 0.033287 | 0.033287 | 0.033287 | 0.0 | 4.05 Comm | 0.023482 | 0.023482 | 0.023482 | 0.0 | 2.85 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.08 Other | | 0.0676 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 62 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 : 124056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124056 -395.24706 -395.24706 268.38839 174.40857 210.17565 420.58096 -395.24706 0 124100 -395.24902 -395.24902 -44.898303 -42.237578 -59.541981 -32.915349 -395.24902 0 124200 -395.24908 -395.24908 5.2973558 0.7576465 10.138884 4.995537 -395.24908 0 124300 -395.24908 -395.24908 0.1923723 -0.16747704 0.61804557 0.12654836 -395.24908 0 124400 -395.24908 -395.24908 0.092799975 0.17577355 0.13711742 -0.034491049 -395.24908 0 124500 -395.24908 -395.24908 -0.0017624905 0.026224954 -0.051866797 0.020354371 -395.24908 0 124600 -395.24908 -395.24908 -2.8025816e-05 -0.00029818997 0.00012986136 8.4251164e-05 -395.24908 0 124700 -395.24908 -395.24908 -2.140949e-08 -2.7878676e-08 -1.1494771e-07 7.8597917e-08 -395.24908 0 124800 -395.24908 -395.24908 1.2899804e-09 1.5811518e-09 7.0850833e-10 1.5802811e-09 -395.24908 0 124900 -395.24908 -395.24908 7.8160215e-10 -3.4366375e-09 3.5622143e-09 2.2192297e-09 -395.24908 0 124935 -395.24908 -395.24908 3.9918725e-10 3.3100688e-10 1.2950332e-09 -4.2847834e-10 -395.24908 0 Loop time of 0.959942 on 1 procs for 879 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 = -395.247060552 -395.24908391 -395.24908391 Force two-norm initial, final = 0.61401 1.87486e-12 Force max component initial, final = 0.504817 1.55498e-12 Final line search alpha, max atom move = 1 1.55498e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82717 | 0.82717 | 0.82717 | 0.0 | 86.17 Neigh | 0.027076 | 0.027076 | 0.027076 | 0.0 | 2.82 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 2.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.08 Other | | 0.07827 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 62 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 : 124935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124935 -395.1923 -395.1923 196.83283 92.078737 191.45424 306.96553 -395.1923 0 125000 -395.19331 -395.19331 -1.0377957 0.72139241 -1.2799087 -2.5548708 -395.19331 0 125100 -395.19333 -395.19333 0.39017843 0.38760305 0.46613453 0.31679773 -395.19333 0 125200 -395.19334 -395.19334 -0.15720761 0.35509825 -0.51505569 -0.31166537 -395.19334 0 125300 -395.19334 -395.19334 -0.00076868977 0.0087643635 0.010482896 -0.021553329 -395.19334 0 125400 -395.19334 -395.19334 0.040157228 0.044106367 0.033843968 0.042521348 -395.19334 0 125500 -395.19334 -395.19334 0.021991553 0.0051841283 0.034344865 0.026445665 -395.19334 0 125600 -395.19334 -395.19334 0.0087944278 0.015515876 0.0052941428 0.0055732651 -395.19334 0 125700 -395.19334 -395.19334 0.0001776718 0.00040173545 -0.0021692472 0.0023005271 -395.19334 0 125800 -395.19334 -395.19334 8.0171722e-06 1.8994126e-07 2.5139245e-05 -1.2776694e-06 -395.19334 0 125900 -395.19334 -395.19334 -1.2391263e-08 -1.4546052e-08 -1.33136e-08 -9.3141363e-09 -395.19334 0 125958 -395.19334 -395.19334 5.5404512e-09 5.0690808e-09 8.1353187e-09 3.4169542e-09 -395.19334 0 Loop time of 1.24121 on 1 procs for 1023 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192299414 -395.193335493 -395.193335493 Force two-norm initial, final = 0.455823 1.24226e-11 Force max component initial, final = 0.368579 9.7704e-12 Final line search alpha, max atom move = 1 9.7704e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 86.24 Neigh | 0.02587 | 0.02587 | 0.02587 | 0.0 | 2.08 Comm | 0.031774 | 0.031774 | 0.031774 | 0.0 | 2.56 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.08 Other | | 0.1119 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125958 -395.14602 -395.14602 133.64607 35.356604 140.33182 225.24979 -395.14602 0 126000 -395.1465 -395.1465 -3.006976 0.85149151 -4.5297356 -5.3426838 -395.1465 0 126100 -395.14654 -395.14654 -3.7823899 -5.3732314 1.3625305 -7.3364689 -395.14654 0 126200 -395.14654 -395.14654 0.13410636 0.082088172 0.24042125 0.079809665 -395.14654 0 126300 -395.14654 -395.14654 0.054236314 0.057296233 0.043356757 0.062055951 -395.14654 0 126400 -395.14654 -395.14654 -0.0290594 -0.033956617 -0.027638663 -0.025582922 -395.14654 0 126500 -395.14654 -395.14654 0.0013773556 -0.00086486402 0.0019453096 0.0030516212 -395.14654 0 126600 -395.14654 -395.14654 9.9643826e-06 0.00018703867 -1.7636361e-05 -0.00013950916 -395.14654 0 126700 -395.14654 -395.14654 1.1712073e-07 -4.1807745e-06 2.3763324e-06 2.1558043e-06 -395.14654 0 126800 -395.14654 -395.14654 -3.4489038e-09 -1.357718e-08 2.1851373e-09 1.0453314e-09 -395.14654 0 126900 -395.14654 -395.14654 -1.5582034e-08 -2.6310181e-08 -1.1509287e-08 -8.9266332e-09 -395.14654 0 126926 -395.14654 -395.14654 -2.4659134e-09 4.0926698e-09 -6.1500498e-09 -5.3403604e-09 -395.14654 0 Loop time of 1.33432 on 1 procs for 968 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146017011 -395.146540195 -395.146540195 Force two-norm initial, final = 0.326076 1.39099e-11 Force max component initial, final = 0.270537 7.38767e-12 Final line search alpha, max atom move = 1 7.38767e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 87.41 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 1.31 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 2.50 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.08 Other | | 0.116 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 31 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 : 126926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126926 -395.11322 -395.11322 74.101653 1.7731137 63.533573 156.99827 -395.11322 0 127000 -395.11342 -395.11342 4.3289271 4.5075638 5.092746 3.3864714 -395.11342 0 127100 -395.11343 -395.11343 -0.66244887 1.1461981 -1.1030467 -2.030498 -395.11343 0 127200 -395.11343 -395.11343 -0.29587256 -0.8725864 -0.17156455 0.15653327 -395.11343 0 127300 -395.11343 -395.11343 -0.028416341 -0.040652896 0.036449238 -0.081045365 -395.11343 0 127400 -395.11343 -395.11343 -0.015876684 -0.029943567 0.025767604 -0.043454087 -395.11343 0 127500 -395.11343 -395.11343 -0.0025434697 -0.0037860173 -0.0050635614 0.0012191698 -395.11343 0 127600 -395.11343 -395.11343 -0.0020274192 -0.0025190533 -0.00087915174 -0.0026840525 -395.11343 0 127634 -395.11343 -395.11343 -7.5000531e-07 -0.00044080863 0.00042137909 1.7179528e-05 -395.11343 0 Loop time of 0.900436 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113218312 -395.113430463 -395.113430463 Force two-norm initial, final = 0.20562 9.37551e-07 Force max component initial, final = 0.188602 5.29625e-07 Final line search alpha, max atom move = 1 5.29625e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77175 | 0.77175 | 0.77175 | 0.0 | 85.71 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 2.92 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.79 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.07641 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24007 ave 24007 max 24007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24007 Ave neighs/atom = 206.957 Neighbor list builds = 50 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 : 127634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127634 -395.09698 -395.09698 13.344617 -23.836718 -23.942222 87.81279 -395.09698 0 127700 -395.09703 -395.09703 -3.1779721 -3.9128479 -5.317271 -0.30379738 -395.09703 0 127800 -395.09703 -395.09703 -0.65195676 -1.3384378 0.034850263 -0.65228272 -395.09703 0 127900 -395.09703 -395.09703 -1.1083664 -0.077767228 -1.6520057 -1.5953262 -395.09703 0 128000 -395.09703 -395.09703 -0.33867065 -0.60472781 -0.45380594 0.042521797 -395.09703 0 128100 -395.09703 -395.09703 -0.0058876089 0.041777937 -0.03819113 -0.021249634 -395.09703 0 128200 -395.09703 -395.09703 -0.00023585617 -0.00054638947 -0.0008042417 0.00064306266 -395.09703 0 128300 -395.09703 -395.09703 0.00064303365 0.0019693559 -6.1592306e-05 2.1337307e-05 -395.09703 0 128400 -395.09703 -395.09703 -1.2821277e-07 -9.0500952e-08 -1.1437488e-07 -1.7976247e-07 -395.09703 0 128500 -395.09703 -395.09703 -1.0006044e-08 -4.6412883e-09 -1.7278027e-08 -8.0988157e-09 -395.09703 0 128600 -395.09703 -395.09703 -9.9091944e-09 -7.9325701e-09 -2.1441713e-08 -3.5329996e-10 -395.09703 0 128683 -395.09703 -395.09703 1.06018e-09 3.1688168e-09 1.6691898e-09 -1.6574668e-09 -395.09703 0 Loop time of 1.2823 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096983473 -395.097033905 -395.097033905 Force two-norm initial, final = 0.113733 4.87335e-12 Force max component initial, final = 0.105502 3.8074e-12 Final line search alpha, max atom move = 1 3.8074e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 87.71 Neigh | 0.011398 | 0.011398 | 0.011398 | 0.0 | 0.89 Comm | 0.034076 | 0.034076 | 0.034076 | 0.0 | 2.66 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.09 Other | | 0.1108 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 128683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128683 -395.09745 -395.09745 -51.342649 -56.278979 -107.79995 10.050983 -395.09745 0 128700 -395.09754 -395.09754 -0.91854999 -4.0548209 2.2899149 -0.99074395 -395.09754 0 128800 -395.09754 -395.09754 0.0275607 -0.88520721 0.70271467 0.26517464 -395.09754 0 128900 -395.09754 -395.09754 0.0083413397 0.044049935 -0.010890988 -0.0081349285 -395.09754 0 128969 -395.09754 -395.09754 -0.012370821 -0.011700313 -0.0071890162 -0.018223134 -395.09754 0 Loop time of 0.370423 on 1 procs for 286 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.097452865 -395.097540133 -395.097540133 Force two-norm initial, final = 0.149593 2.77637e-05 Force max component initial, final = 0.129519 2.18914e-05 Final line search alpha, max atom move = 1 2.18914e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32357 | 0.32357 | 0.32357 | 0.0 | 87.35 Neigh | 0.0040438 | 0.0040438 | 0.0040438 | 0.0 | 1.09 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 2.71 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.08 Other | | 0.03243 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 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 : 128969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128969 -395.11217 -395.11217 -119.44864 -104.79838 -171.20472 -82.342822 -395.11217 0 129000 -395.11253 -395.11253 3.7035165 6.7797969 1.8339539 2.4967985 -395.11253 0 129100 -395.11254 -395.11254 0.58618944 0.72833441 0.5389719 0.49126201 -395.11254 0 129200 -395.11254 -395.11254 0.039738827 -0.0040387116 0.1413333 -0.018078106 -395.11254 0 129300 -395.11254 -395.11254 0.076176192 0.028468397 0.18427056 0.015789623 -395.11254 0 129400 -395.11254 -395.11254 1.8824427e-06 -3.4686756e-05 1.0296269e-05 3.0037816e-05 -395.11254 0 129500 -395.11254 -395.11254 -2.6449833e-09 -1.0881976e-08 -6.5821766e-09 9.5292029e-09 -395.11254 0 129553 -395.11254 -395.11254 3.1029188e-08 3.4939314e-08 2.138843e-08 3.6759818e-08 -395.11254 0 Loop time of 0.747141 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112172463 -395.112541213 -395.112541213 Force two-norm initial, final = 0.266621 6.65644e-11 Force max component initial, final = 0.205681 4.41543e-11 Final line search alpha, max atom move = 1 4.41543e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6437 | 0.6437 | 0.6437 | 0.0 | 86.15 Neigh | 0.018378 | 0.018378 | 0.018378 | 0.0 | 2.46 Comm | 0.020519 | 0.020519 | 0.020519 | 0.0 | 2.75 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.06375 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 129553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129553 -395.13779 -395.13779 -187.47885 -167.71595 -200.86773 -193.85288 -395.13779 0 129600 -395.13874 -395.13874 16.160853 19.106481 13.957405 15.418673 -395.13874 0 129700 -395.1388 -395.1388 0.23250559 0.50412403 -0.41542514 0.60881788 -395.1388 0 129800 -395.13881 -395.13881 -0.15075584 -0.28167525 0.034852904 -0.20544519 -395.13881 0 129900 -395.13881 -395.13881 -0.035448929 -0.066443505 0.026622183 -0.066525465 -395.13881 0 130000 -395.13881 -395.13881 -0.0099193525 -0.026876818 -0.045221836 0.042340596 -395.13881 0 130100 -395.13881 -395.13881 -0.00059217194 -0.0023738344 0.005191647 -0.0045943284 -395.13881 0 130200 -395.13881 -395.13881 -0.0091055729 -0.0081213923 -0.010817871 -0.0083774555 -395.13881 0 130300 -395.13881 -395.13881 4.0608464e-05 0.002009959 -0.0015624705 -0.00032566313 -395.13881 0 130400 -395.13881 -395.13881 -7.6554505e-09 -1.8708325e-09 8.4454045e-08 -1.0554956e-07 -395.13881 0 130500 -395.13881 -395.13881 -3.1613677e-09 -3.8011066e-09 -2.3890052e-09 -3.2939911e-09 -395.13881 0 130518 -395.13881 -395.13881 -7.1741269e-10 -1.2348939e-09 -1.0791985e-09 1.6185436e-10 -395.13881 0 Loop time of 1.36388 on 1 procs for 965 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137785947 -395.13880619 -395.13880619 Force two-norm initial, final = 0.400671 2.50347e-12 Force max component initial, final = 0.24127 1.48301e-12 Final line search alpha, max atom move = 1 1.48301e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 87.61 Neigh | 0.022649 | 0.022649 | 0.022649 | 0.0 | 1.66 Comm | 0.033332 | 0.033332 | 0.033332 | 0.0 | 2.44 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.08 Other | | 0.1117 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 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 : 130518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130518 -395.17244 -395.17244 -250.11925 -227.11938 -214.28516 -308.95321 -395.17244 0 130600 -395.17429 -395.17429 27.30186 22.785961 32.693802 26.425818 -395.17429 0 130700 -395.17432 -395.17432 -0.13670506 -0.56832751 -0.01397405 0.17218639 -395.17432 0 130800 -395.17432 -395.17432 -0.67450871 -1.0078028 -0.50814014 -0.50758321 -395.17432 0 130900 -395.17432 -395.17432 0.12735012 0.1366796 0.1648916 0.080479168 -395.17432 0 131000 -395.17432 -395.17432 0.057472353 0.063643669 0.047497289 0.0612761 -395.17432 0 131100 -395.17432 -395.17432 0.080636825 0.076361199 0.057387316 0.10816196 -395.17432 0 131200 -395.17432 -395.17432 0.038108492 0.03350254 0.030444338 0.050378598 -395.17432 0 131270 -395.17432 -395.17432 -0.095591328 -0.10766639 -0.1000915 -0.079016097 -395.17432 0 Loop time of 0.947414 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172438241 -395.174318947 -395.174318947 Force two-norm initial, final = 0.540617 0.000201416 Force max component initial, final = 0.370979 0.000129251 Final line search alpha, max atom move = 1 0.000129251 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80764 | 0.80764 | 0.80764 | 0.0 | 85.25 Neigh | 0.034288 | 0.034288 | 0.034288 | 0.0 | 3.62 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 2.81 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.07794 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131270 -395.2103 -395.2103 -217.7904 -173.60324 -222.68045 -257.08752 -395.2103 0 131300 -395.21129 -395.21129 23.041131 16.579319 -8.086634 60.630707 -395.21129 0 131400 -395.21138 -395.21138 2.3423278 3.3529052 3.3076181 0.36645997 -395.21138 0 131500 -395.21138 -395.21138 -0.25507908 -0.78996966 -0.30143516 0.32616757 -395.21138 0 131600 -395.21138 -395.21138 -0.13088366 -0.16864193 -0.20722154 -0.016787502 -395.21138 0 131700 -395.21138 -395.21138 -0.027670891 -0.029937916 -0.018835925 -0.034238833 -395.21138 0 131800 -395.21138 -395.21138 0.0011823141 0.00091770011 0.0014415416 0.0011877006 -395.21138 0 131900 -395.21138 -395.21138 -4.5291306e-07 5.3381558e-07 9.4722073e-08 -1.9872768e-06 -395.21138 0 132000 -395.21138 -395.21138 1.2795324e-08 5.6157205e-09 1.5590456e-07 -1.231343e-07 -395.21138 0 132100 -395.21138 -395.21138 -2.6145341e-09 -1.5500583e-09 -3.2311289e-09 -3.062415e-09 -395.21138 0 132129 -395.21138 -395.21138 1.8312901e-09 2.5070424e-09 1.9023756e-09 1.0844521e-09 -395.21138 0 Loop time of 1.07579 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.210295931 -395.211378453 -395.211378453 Force two-norm initial, final = 0.468059 4.29942e-12 Force max component initial, final = 0.308579 3.00843e-12 Final line search alpha, max atom move = 1 3.00843e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92116 | 0.92116 | 0.92116 | 0.0 | 85.63 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 3.30 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 2.74 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.08 Other | | 0.08855 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132129 -395.23863 -395.23863 -169.65343 -113.31137 -209.01964 -186.62929 -395.23863 0 132200 -395.23915 -395.23915 -14.533486 -16.407081 -16.145666 -11.047711 -395.23915 0 132300 -395.23917 -395.23917 0.26989998 1.2414918 -0.09376732 -0.33802459 -395.23917 0 132400 -395.23917 -395.23917 0.018852013 0.031413999 0.010066233 0.015075807 -395.23917 0 132500 -395.23917 -395.23917 -0.13095827 -0.1422457 -0.11795435 -0.13267478 -395.23917 0 132600 -395.23917 -395.23917 0.0001356484 -0.0033952315 0.0030169649 0.00078521176 -395.23917 0 132700 -395.23917 -395.23917 0.00019748255 1.1032254e-05 0.00012497859 0.00045643681 -395.23917 0 132767 -395.23917 -395.23917 -2.3945607e-06 -2.5165859e-06 -2.2385995e-06 -2.4284966e-06 -395.23917 0 Loop time of 0.821315 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238630947 -395.239165812 -395.239165812 Force two-norm initial, final = 0.368682 5.86548e-09 Force max component initial, final = 0.250807 3.01898e-09 Final line search alpha, max atom move = 1 3.01898e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70335 | 0.70335 | 0.70335 | 0.0 | 85.64 Neigh | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.32 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 2.75 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.08 Other | | 0.06731 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 50 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 : 132767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132767 -395.25274 -395.25274 -108.70612 -27.810425 -163.51343 -134.7945 -395.25274 0 132800 -395.25302 -395.25302 -25.506964 -40.625629 -16.80743 -19.087834 -395.25302 0 132900 -395.25304 -395.25304 1.739469 0.45140395 0.97950577 3.7874972 -395.25304 0 133000 -395.25304 -395.25304 0.057856421 0.11247606 0.22454059 -0.16344739 -395.25304 0 133100 -395.25304 -395.25304 0.084781291 0.067182454 0.094072243 0.093089177 -395.25304 0 133200 -395.25304 -395.25304 -0.0045336803 0.0027205329 -0.0012583927 -0.015063181 -395.25304 0 133300 -395.25304 -395.25304 -7.880164e-05 -0.00014284285 -0.00030125068 0.00020768861 -395.25304 0 133312 -395.25304 -395.25304 -1.6563727e-05 0.00018039719 -0.00015519983 -7.4888544e-05 -395.25304 0 Loop time of 0.702236 on 1 procs for 545 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252742647 -395.253035549 -395.253035549 Force two-norm initial, final = 0.26074 3.44042e-07 Force max component initial, final = 0.196157 2.1636e-07 Final line search alpha, max atom move = 1 2.1636e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60025 | 0.60025 | 0.60025 | 0.0 | 85.48 Neigh | 0.023253 | 0.023253 | 0.023253 | 0.0 | 3.31 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 2.80 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.05834 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133312 -395.25216 -395.25216 -17.940957 106.75864 -113.73322 -46.848291 -395.25216 0 133400 -395.25224 -395.25224 -0.73447029 -0.52993623 -0.84169639 -0.83177826 -395.25224 0 133500 -395.25224 -395.25224 -0.41365055 -0.36908217 0.15070932 -1.0225788 -395.25224 0 133600 -395.25224 -395.25224 -0.31077386 -0.18993795 -0.26109034 -0.48129329 -395.25224 0 133700 -395.25224 -395.25224 -0.089534171 -0.29737586 0.004438163 0.024335181 -395.25224 0 133800 -395.25224 -395.25224 0.0092453096 0.21462633 -0.03923766 -0.14765274 -395.25224 0 133900 -395.25224 -395.25224 0.12662533 0.024909284 0.22712737 0.12783934 -395.25224 0 134000 -395.25224 -395.25224 -0.01371383 -0.051650384 0.028162959 -0.017654066 -395.25224 0 134100 -395.25224 -395.25224 -0.003309929 0.010351954 0.0076446172 -0.027926358 -395.25224 0 134200 -395.25224 -395.25224 -0.0015751329 -0.00049794065 0.0011843135 -0.0054117715 -395.25224 0 134300 -395.25224 -395.25224 -0.0012834891 -0.0011200853 -0.0014476819 -0.0012827003 -395.25224 0 134400 -395.25224 -395.25224 2.0159807e-05 -0.00014958509 -8.01593e-05 0.00029022381 -395.25224 0 134500 -395.25224 -395.25224 1.1955286e-08 5.7074618e-09 2.6058931e-08 4.0994654e-09 -395.25224 0 134586 -395.25224 -395.25224 -2.0922256e-09 -5.5447526e-09 -8.703465e-10 1.3842238e-10 -395.25224 0 Loop time of 1.58804 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252164451 -395.252242529 -395.252242529 Force two-norm initial, final = 0.196419 7.18137e-12 Force max component initial, final = 0.136417 6.64912e-12 Final line search alpha, max atom move = 1 6.64912e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 88.30 Neigh | 0.0062857 | 0.0062857 | 0.0062857 | 0.0 | 0.40 Comm | 0.041916 | 0.041916 | 0.041916 | 0.0 | 2.64 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.08 Other | | 0.1361 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 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 : 134586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134586 -395.23532 -395.23532 105.36975 274.69835 -67.625725 109.03663 -395.23532 0 134600 -395.23555 -395.23555 -5.5551027 -4.3274562 -7.3458777 -4.9919743 -395.23555 0 134700 -395.23559 -395.23559 0.39403852 -0.49523953 0.86476345 0.81259165 -395.23559 0 134800 -395.23559 -395.23559 0.011280485 -0.1117194 0.032842971 0.11271789 -395.23559 0 134900 -395.23559 -395.23559 -0.13386232 -0.15583464 0.070260701 -0.31601303 -395.23559 0 135000 -395.23559 -395.23559 -0.00087767023 -0.00062629342 -0.0010594771 -0.00094724021 -395.23559 0 135100 -395.23559 -395.23559 -9.0690438e-07 -8.7873853e-07 -3.3979995e-07 -1.5021747e-06 -395.23559 0 135200 -395.23559 -395.23559 -3.0487396e-08 -6.288623e-08 -3.0259462e-08 1.6835047e-09 -395.23559 0 135210 -395.23559 -395.23559 8.9891867e-10 2.3039293e-09 -1.7372263e-09 2.130053e-09 -395.23559 0 Loop time of 0.761558 on 1 procs for 624 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 = -395.235317489 -395.235590753 -395.235590753 Force two-norm initial, final = 0.36599 5.01676e-12 Force max component initial, final = 0.329476 2.76287e-12 Final line search alpha, max atom move = 1 2.76287e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66067 | 0.66067 | 0.66067 | 0.0 | 86.75 Neigh | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.75 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.05916 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 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 : 135210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135210 -395.20022 -395.20022 230.88549 413.97798 -17.189537 295.86803 -395.20022 0 135300 -395.20161 -395.20161 46.968448 70.833894 55.309794 14.761655 -395.20161 0 135400 -395.20163 -395.20163 -0.081449874 -0.14010072 -0.15504836 0.050799456 -395.20163 0 135500 -395.20163 -395.20163 0.068966241 0.13167878 -0.15289945 0.22811939 -395.20163 0 135600 -395.20163 -395.20163 -0.0002988228 -0.00051545659 -0.00031704847 -6.3963342e-05 -395.20163 0 135700 -395.20163 -395.20163 -8.5152617e-06 -4.8613926e-06 -1.4725262e-05 -5.9591306e-06 -395.20163 0 135800 -395.20163 -395.20163 -3.2917388e-07 -1.9044943e-07 -4.3626017e-07 -3.6081205e-07 -395.20163 0 135900 -395.20163 -395.20163 -1.1625665e-08 -1.2918175e-08 -6.0797519e-09 -1.5879066e-08 -395.20163 0 135953 -395.20163 -395.20163 -5.1343354e-10 -1.0480164e-09 -1.3422674e-09 8.4998317e-10 -395.20163 0 Loop time of 0.880682 on 1 procs for 743 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.200220297 -395.201631686 -395.201631686 Force two-norm initial, final = 0.619763 2.60041e-12 Force max component initial, final = 0.496604 1.61112e-12 Final line search alpha, max atom move = 1 1.61112e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75324 | 0.75324 | 0.75324 | 0.0 | 85.53 Neigh | 0.033634 | 0.033634 | 0.033634 | 0.0 | 3.82 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 2.72 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.06905 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135953 -395.14953 -395.14953 305.05662 441.52745 33.702433 439.93998 -395.14953 0 136000 -395.1525 -395.1525 -62.934236 -100.4639 -42.433525 -45.905281 -395.1525 0 136100 -395.15263 -395.15263 -1.089407 -9.2383805 0.30535257 5.6648068 -395.15263 0 136200 -395.15263 -395.15263 0.73043296 0.84464414 0.31875533 1.0278994 -395.15263 0 136300 -395.15263 -395.15263 0.31966738 0.09167987 0.37154758 0.49577469 -395.15263 0 136400 -395.15263 -395.15263 0.077626559 0.030463298 0.24151794 -0.039101559 -395.15263 0 136500 -395.15263 -395.15263 0.3622675 0.21469963 0.41066015 0.46144273 -395.15263 0 136600 -395.15263 -395.15263 0.00024923642 0.022993275 -0.081073064 0.058827498 -395.15263 0 136700 -395.15263 -395.15263 0.00032165856 -0.010849734 0.0082537358 0.0035609736 -395.15263 0 136800 -395.15263 -395.15263 0.00029817818 0.00026867571 0.00048505822 0.00014080063 -395.15263 0 136900 -395.15263 -395.15263 8.5338441e-06 8.0569915e-06 9.1857503e-06 8.3587905e-06 -395.15263 0 137000 -395.15263 -395.15263 -8.0955857e-08 -3.8754425e-08 -1.2160274e-07 -8.2510407e-08 -395.15263 0 137100 -395.15263 -395.15263 4.0964659e-10 5.6234473e-10 1.3208801e-09 -6.5428503e-10 -395.15263 0 137155 -395.15263 -395.15263 -9.1552975e-10 -1.0018422e-09 -2.5173987e-09 7.7265169e-10 -395.15263 0 Loop time of 1.41925 on 1 procs for 1202 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 = -395.14953299 -395.15263292 -395.15263292 Force two-norm initial, final = 0.765744 3.45287e-12 Force max component initial, final = 0.529827 3.02288e-12 Final line search alpha, max atom move = 1 3.02288e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 85.89 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 3.18 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 2.74 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.08 Other | | 0.1148 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 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 : 137155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137155 -395.09041 -395.09041 303.71904 333.23438 74.854877 503.06787 -395.09041 0 137200 -395.09446 -395.09446 -18.574614 -73.062344 41.430724 -24.09222 -395.09446 0 137300 -395.09477 -395.09477 -0.44780898 -0.13441159 -0.4960548 -0.71296057 -395.09477 0 137400 -395.09478 -395.09478 -0.52501125 -0.32010285 -0.41994517 -0.83498572 -395.09478 0 137500 -395.09478 -395.09478 0.13861479 0.3742744 0.058201521 -0.016631543 -395.09478 0 137600 -395.09478 -395.09478 -0.00021639654 -0.00041400991 -0.000376734 0.0001415543 -395.09478 0 137700 -395.09478 -395.09478 8.7179887e-05 9.0091065e-05 9.1689151e-05 7.9759445e-05 -395.09478 0 137800 -395.09478 -395.09478 3.6679687e-08 1.3239005e-05 1.9115582e-06 -1.5040524e-05 -395.09478 0 137900 -395.09478 -395.09478 -7.3295978e-09 4.2736063e-09 1.4680191e-08 -4.0942591e-08 -395.09478 0 138000 -395.09478 -395.09478 3.2239971e-09 -1.7296039e-10 3.9400058e-09 5.9049459e-09 -395.09478 0 138087 -395.09478 -395.09478 -1.6058445e-09 -1.9380232e-09 -1.4966628e-09 -1.3828474e-09 -395.09478 0 Loop time of 1.12284 on 1 procs for 932 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090409014 -395.094778741 -395.094778741 Force two-norm initial, final = 0.753613 3.50909e-12 Force max component initial, final = 0.603953 2.32746e-12 Final line search alpha, max atom move = 1 2.32746e-12 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96787 | 0.96787 | 0.96787 | 0.0 | 86.20 Neigh | 0.024229 | 0.024229 | 0.024229 | 0.0 | 2.16 Comm | 0.028735 | 0.028735 | 0.028735 | 0.0 | 2.56 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.08 Other | | 0.1009 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 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 : 138087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138087 -395.02901 -395.02901 216.05852 113.10042 83.142326 451.93282 -395.02901 0 138100 -395.03225 -395.03225 21.348431 29.532296 31.83124 2.6817587 -395.03225 0 138200 -395.03298 -395.03298 -5.9713241 -6.0185176 -6.1252082 -5.7702465 -395.03298 0 138300 -395.03301 -395.03301 0.43210975 -2.9252204 2.1818873 2.0396623 -395.03301 0 138400 -395.03301 -395.03301 -1.2343906 -0.18271259 -3.1222203 -0.39823877 -395.03301 0 138500 -395.03301 -395.03301 -0.0084475046 -0.030788401 0.042354895 -0.036909007 -395.03301 0 138600 -395.03301 -395.03301 -0.0021726862 -0.025734765 0.03401929 -0.014802583 -395.03301 0 138700 -395.03301 -395.03301 -0.0049481973 0.009804548 -0.023996615 -0.00065252461 -395.03301 0 138800 -395.03301 -395.03301 -0.00085223093 -0.00029282991 -0.002375258 0.00011139518 -395.03301 0 138900 -395.03301 -395.03301 -2.2792687e-06 5.6163912e-08 -4.1143935e-06 -2.7795765e-06 -395.03301 0 139000 -395.03301 -395.03301 -2.5201001e-08 -1.638442e-08 -1.4920881e-08 -4.4297703e-08 -395.03301 0 139053 -395.03301 -395.03301 5.3463229e-09 -7.7306501e-11 8.1121167e-09 8.0041586e-09 -395.03301 0 Loop time of 1.2065 on 1 procs for 966 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.029007123 -395.033008287 -395.033008287 Force two-norm initial, final = 0.595582 1.4524e-11 Force max component initial, final = 0.54284 9.74771e-12 Final line search alpha, max atom move = 1 9.74771e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 84.38 Neigh | 0.058454 | 0.058454 | 0.058454 | 0.0 | 4.84 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 2.77 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.08 Other | | 0.09538 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24108 ave 24108 max 24108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24108 Ave neighs/atom = 207.828 Neighbor list builds = 116 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 : 139053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139053 -394.96657 -394.96657 126.7001 -118.22667 93.80017 404.5268 -394.96657 0 139100 -394.97032 -394.97032 14.74891 20.651916 12.824534 10.770281 -394.97032 0 139200 -394.9705 -394.9705 -0.58549465 13.982852 -11.91572 -3.8236158 -394.9705 0 139300 -394.9705 -394.9705 -0.56981894 0.11816444 -1.3179381 -0.50968312 -394.9705 0 139400 -394.9705 -394.9705 0.34216868 0.3104774 0.35706341 0.35896524 -394.9705 0 139500 -394.9705 -394.9705 0.0069872674 0.0054836812 0.016833753 -0.0013556317 -394.9705 0 139600 -394.9705 -394.9705 8.8508088e-05 9.1950422e-05 6.4409572e-05 0.00010916427 -394.9705 0 139700 -394.9705 -394.9705 1.2672558e-06 1.5902051e-06 -1.3097616e-06 3.5213237e-06 -394.9705 0 139800 -394.9705 -394.9705 3.8580913e-09 2.6929111e-09 5.1483922e-09 3.7329706e-09 -394.9705 0 139849 -394.9705 -394.9705 -4.204146e-09 -2.7746827e-09 -4.0307235e-09 -5.8070318e-09 -394.9705 0 Loop time of 0.943888 on 1 procs for 796 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966567839 -394.970499822 -394.970499822 Force two-norm initial, final = 0.546482 1.07643e-11 Force max component initial, final = 0.4861 6.97661e-12 Final line search alpha, max atom move = 1 6.97661e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80447 | 0.80447 | 0.80447 | 0.0 | 85.23 Neigh | 0.039566 | 0.039566 | 0.039566 | 0.0 | 4.19 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 2.73 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.07321 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139849 -394.90628 -394.90628 60.815578 -239.07667 91.176931 330.34648 -394.90628 0 139900 -394.90925 -394.90925 16.667849 8.948248 13.296809 27.75849 -394.90925 0 140000 -394.90932 -394.90932 -3.225744 -2.3444446 -5.9192647 -1.4135227 -394.90932 0 140100 -394.90932 -394.90932 -0.077520769 -0.32448386 -0.0030472007 0.094968752 -394.90932 0 140200 -394.90932 -394.90932 0.011719799 0.022194371 0.010711094 0.0022539335 -394.90932 0 140206 -394.90932 -394.90932 0.0028047058 0.0040617929 0.0077984431 -0.0034461185 -394.90932 0 Loop time of 0.474475 on 1 procs for 357 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906282176 -394.90932007 -394.90932007 Force two-norm initial, final = 0.525859 2.00469e-05 Force max component initial, final = 0.39709 9.37384e-06 Final line search alpha, max atom move = 1 9.37384e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37394 | 0.37394 | 0.37394 | 0.0 | 78.81 Neigh | 0.050746 | 0.050746 | 0.050746 | 0.0 | 10.70 Comm | 0.01435 | 0.01435 | 0.01435 | 0.0 | 3.02 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.07 Other | | 0.03501 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140206 -394.84838 -394.84838 71.599069 -166.90488 77.131446 304.57064 -394.84838 0 140300 -394.85107 -394.85107 1.178089 -6.4215017 -3.6055321 13.561301 -394.85107 0 140400 -394.85108 -394.85108 0.30862918 0.38259855 0.30106508 0.24222392 -394.85108 0 140500 -394.85108 -394.85108 -0.069562691 -0.36018654 0.0033825024 0.14811596 -394.85108 0 140600 -394.85108 -394.85108 0.10903425 0.12793239 0.10363576 0.095534601 -394.85108 0 140626 -394.85108 -394.85108 0.0633478 0.062717037 0.054051587 0.073274776 -394.85108 0 Loop time of 0.509125 on 1 procs for 420 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 = -394.848375543 -394.851075453 -394.851075453 Force two-norm initial, final = 0.453396 0.000151317 Force max component initial, final = 0.366183 8.80853e-05 Final line search alpha, max atom move = 1 8.80853e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4306 | 0.4306 | 0.4306 | 0.0 | 84.58 Neigh | 0.022773 | 0.022773 | 0.022773 | 0.0 | 4.47 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 2.96 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.09 Other | | 0.04017 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24083 ave 24083 max 24083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24083 Ave neighs/atom = 207.612 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 : 140626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140626 -394.79668 -394.79668 107.4217 -73.25595 68.780329 326.74074 -394.79668 0 140700 -394.7995 -394.7995 -33.883719 -15.430211 -54.134776 -32.08617 -394.7995 0 140800 -394.79954 -394.79954 -0.70366596 -0.44447553 -1.2358276 -0.43069475 -394.79954 0 140900 -394.79954 -394.79954 -0.024474877 -0.033173619 0.17368708 -0.21393809 -394.79954 0 141000 -394.79954 -394.79954 -0.025038484 -0.023152875 -0.027296082 -0.024666494 -394.79954 0 141100 -394.79954 -394.79954 -1.9818292e-06 5.7663404e-06 -1.1877519e-05 1.6569056e-07 -394.79954 0 141200 -394.79954 -394.79954 -2.1268035e-07 -2.4751808e-07 -2.1910736e-07 -1.714156e-07 -394.79954 0 141300 -394.79954 -394.79954 1.2412543e-09 1.1207236e-09 7.8288738e-10 1.8201518e-09 -394.79954 0 141352 -394.79954 -394.79954 1.716853e-09 2.9908895e-09 7.9424748e-10 1.365422e-09 -394.79954 0 Loop time of 0.89428 on 1 procs for 726 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796680056 -394.799537866 -394.799537866 Force two-norm initial, final = 0.439004 4.16304e-12 Force max component initial, final = 0.392924 3.5984e-12 Final line search alpha, max atom move = 1 3.5984e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75699 | 0.75699 | 0.75699 | 0.0 | 84.65 Neigh | 0.038468 | 0.038468 | 0.038468 | 0.0 | 4.30 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 2.77 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.08 Other | | 0.07323 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 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 : 141352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141352 -394.75407 -394.75407 133.1495 -11.966648 58.611801 352.80336 -394.75407 0 141400 -394.7569 -394.7569 9.3746279 20.386704 10.97633 -3.2391502 -394.7569 0 141500 -394.75697 -394.75697 -0.53102926 -1.006912 -0.33666433 -0.2495114 -394.75697 0 141600 -394.75698 -394.75698 0.45096879 0.28505363 0.8598451 0.20800762 -394.75698 0 141700 -394.75698 -394.75698 0.068399364 -0.024118109 0.11378619 0.11553 -394.75698 0 141732 -394.75698 -394.75698 -0.13773772 -0.11481604 -0.16457546 -0.13382168 -394.75698 0 Loop time of 0.498623 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754074508 -394.756975853 -394.756975853 Force two-norm initial, final = 0.456548 0.000298566 Force max component initial, final = 0.42438 0.000198009 Final line search alpha, max atom move = 1 0.000198009 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40402 | 0.40402 | 0.40402 | 0.0 | 81.03 Neigh | 0.041322 | 0.041322 | 0.041322 | 0.0 | 8.29 Comm | 0.014616 | 0.014616 | 0.014616 | 0.0 | 2.93 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03819 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 82 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 : 141732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141732 -394.72156 -394.72156 146.65804 26.685576 42.524501 370.76404 -394.72156 0 141800 -394.72417 -394.72417 -6.4788375 -14.972361 -4.0804011 -0.38374994 -394.72417 0 141900 -394.72424 -394.72424 -1.3822231 -1.0062046 -1.0411009 -2.0993638 -394.72424 0 142000 -394.72424 -394.72424 -0.16352073 -0.25167451 -0.21727251 -0.021615177 -394.72424 0 142100 -394.72424 -394.72424 0.89555183 1.2695025 1.5930474 -0.17589437 -394.72424 0 142200 -394.72424 -394.72424 0.0039528394 0.0048043829 0.0028581575 0.0041959777 -394.72424 0 142300 -394.72424 -394.72424 9.2210233e-06 8.9952823e-06 8.9882566e-06 9.6795309e-06 -394.72424 0 142394 -394.72424 -394.72424 -5.6650443e-08 -4.0726644e-08 -8.5078857e-08 -4.4145827e-08 -394.72424 0 Loop time of 0.807282 on 1 procs for 662 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.721557467 -394.724238459 -394.724238459 Force two-norm initial, final = 0.471992 1.35771e-10 Force max component initial, final = 0.446122 1.02401e-10 Final line search alpha, max atom move = 1 1.02401e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66082 | 0.66082 | 0.66082 | 0.0 | 81.86 Neigh | 0.058335 | 0.058335 | 0.058335 | 0.0 | 7.23 Comm | 0.023586 | 0.023586 | 0.023586 | 0.0 | 2.92 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.06374 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142394 -394.69891 -394.69891 144.79213 47.062506 20.887675 366.4262 -394.69891 0 142400 -394.70029 -394.70029 -340.51698 -374.47436 -382.59999 -264.4766 -394.70029 0 142500 -394.70104 -394.70104 -1.2308976 -1.5705095 -1.6336073 -0.48857598 -394.70104 0 142600 -394.70107 -394.70107 -0.1324193 -0.66796418 0.4963051 -0.22559882 -394.70107 0 142700 -394.70107 -394.70107 -0.16290354 0.021995803 -0.12715378 -0.38355264 -394.70107 0 142800 -394.70107 -394.70107 0.14315941 0.10166665 0.077394674 0.25041691 -394.70107 0 142900 -394.70107 -394.70107 0.073622144 0.15943078 0.092960826 -0.031525172 -394.70107 0 143000 -394.70107 -394.70107 0.03067311 0.044890425 -0.043646332 0.090775236 -394.70107 0 143100 -394.70107 -394.70107 0.0081204893 0.012148235 0.0028386852 0.0093745478 -394.70107 0 143200 -394.70107 -394.70107 0.0007575773 -0.00039862528 0.0074101713 -0.0047388141 -394.70107 0 143300 -394.70107 -394.70107 4.62855e-06 0.00042887767 -0.00059586394 0.00018087192 -394.70107 0 143400 -394.70107 -394.70107 -0.00073718863 -0.00070899071 -0.00065266022 -0.00084991495 -394.70107 0 143500 -394.70107 -394.70107 1.8174852e-08 -3.7390968e-07 -3.0087088e-07 7.2930512e-07 -394.70107 0 143564 -394.70107 -394.70107 4.4599684e-09 6.2332197e-08 1.4767241e-08 -6.3719533e-08 -394.70107 0 Loop time of 1.37725 on 1 procs for 1170 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 = -394.698910727 -394.701067 -394.701067 Force two-norm initial, final = 0.461844 1.28436e-10 Force max component initial, final = 0.441043 7.66911e-11 Final line search alpha, max atom move = 1 7.66911e-11 Iterations, force evaluations = 1170 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 85.89 Neigh | 0.0436 | 0.0436 | 0.0436 | 0.0 | 3.17 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 2.77 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.08 Other | | 0.1112 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 78 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 : 143564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143564 -394.68479 -394.68479 120.26217 45.173291 -3.8416279 319.45485 -394.68479 0 143600 -394.68608 -394.68608 -60.270751 -49.06653 -20.008249 -111.73747 -394.68608 0 143700 -394.68618 -394.68618 -2.1502178 -3.4465898 -5.2493112 2.2452477 -394.68618 0 143800 -394.68618 -394.68618 -0.18207281 -0.88735768 0.96325479 -0.62211556 -394.68618 0 143900 -394.68618 -394.68618 -0.18370923 0.004312335 -0.28101456 -0.27442548 -394.68618 0 144000 -394.68618 -394.68618 0.024674516 0.057012234 0.061707178 -0.044695864 -394.68618 0 144100 -394.68618 -394.68618 0.0052021762 0.032982158 0.016955693 -0.034331323 -394.68618 0 144200 -394.68618 -394.68618 0.00020765582 -0.004193921 3.5583581e-05 0.0047813049 -394.68618 0 144221 -394.68618 -394.68618 -0.00081294483 -0.00064111569 -0.0009399906 -0.00085772819 -394.68618 0 Loop time of 0.728492 on 1 procs for 657 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.684789855 -394.686182985 -394.686182985 Force two-norm initial, final = 0.399893 1.98634e-06 Force max component initial, final = 0.384622 1.13209e-06 Final line search alpha, max atom move = 1 1.13209e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61929 | 0.61929 | 0.61929 | 0.0 | 85.01 Neigh | 0.031254 | 0.031254 | 0.031254 | 0.0 | 4.29 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.08 Other | | 0.05703 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 144221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144221 -394.67693 -394.67693 79.891102 32.179144 -23.51874 231.0129 -394.67693 0 144300 -394.67757 -394.67757 -1.1297763 -0.9950923 -0.81557659 -1.57866 -394.67757 0 144400 -394.67759 -394.67759 0.33436824 0.33616809 0.3270754 0.33986123 -394.67759 0 144500 -394.67759 -394.67759 0.00082829942 -0.016992304 0.0092407059 0.010236496 -394.67759 0 144600 -394.67759 -394.67759 -0.00052362262 0.0019653766 -0.0077639542 0.0042277097 -394.67759 0 144700 -394.67759 -394.67759 -0.00072095389 -0.0060045187 -0.002643228 0.006484885 -394.67759 0 144800 -394.67759 -394.67759 -0.00010217148 0.00011279567 -0.00027364626 -0.00014566385 -394.67759 0 144900 -394.67759 -394.67759 -3.8278971e-05 -9.5754179e-05 -1.091011e-05 -8.1726226e-06 -394.67759 0 145000 -394.67759 -394.67759 -5.4086874e-09 -5.3567764e-09 -4.9271353e-09 -5.9421504e-09 -394.67759 0 145100 -394.67759 -394.67759 5.066766e-09 1.9733366e-08 -2.1348564e-08 1.6815495e-08 -394.67759 0 145200 -394.67759 -394.67759 -2.5401607e-09 -1.1380082e-08 7.6792044e-09 -3.9196041e-09 -394.67759 0 145276 -394.67759 -394.67759 -9.5933269e-10 9.9609493e-11 1.4897244e-09 -4.467332e-09 -394.67759 0 Loop time of 1.15696 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676925989 -394.677587867 -394.677587867 Force two-norm initial, final = 0.289459 6.25645e-12 Force max component initial, final = 0.278205 5.37952e-12 Final line search alpha, max atom move = 1 5.37952e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99265 | 0.99265 | 0.99265 | 0.0 | 85.80 Neigh | 0.038898 | 0.038898 | 0.038898 | 0.0 | 3.36 Comm | 0.032099 | 0.032099 | 0.032099 | 0.0 | 2.77 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.08 Other | | 0.09214 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 74 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 : 145276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145276 -394.67318 -394.67318 39.708191 24.952703 -32.795924 126.96779 -394.67318 0 145300 -394.67335 -394.67335 -1.7147001 3.967768 -7.5087644 -1.603104 -394.67335 0 145400 -394.67337 -394.67337 -0.61731212 2.4934523 1.1386557 -5.4840444 -394.67337 0 145500 -394.67337 -394.67337 0.46575642 0.12100742 0.40196092 0.87430092 -394.67337 0 145600 -394.67337 -394.67337 0.28674505 0.48911858 -0.091713728 0.46283029 -394.67337 0 145700 -394.67337 -394.67337 0.0045253596 0.010376429 0.011461243 -0.0082615938 -394.67337 0 145800 -394.67337 -394.67337 0.001553084 -0.00029354752 0.0075966265 -0.002643827 -394.67337 0 145900 -394.67337 -394.67337 -0.0035262476 -0.0036752222 -0.0043044696 -0.0025990511 -394.67337 0 146000 -394.67337 -394.67337 7.7049633e-05 2.5694692e-05 0.00011942583 8.6028377e-05 -394.67337 0 146100 -394.67337 -394.67337 1.9545811e-07 -1.7977273e-07 -2.764778e-07 1.0426249e-06 -394.67337 0 146200 -394.67337 -394.67337 7.903553e-09 1.7061545e-08 -1.767043e-08 2.4319543e-08 -394.67337 0 146209 -394.67337 -394.67337 -1.9541863e-08 1.3307037e-08 -2.878467e-08 -4.3147958e-08 -394.67337 0 Loop time of 1.03533 on 1 procs for 933 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 = -394.673178998 -394.673374691 -394.673374691 Force two-norm initial, final = 0.16433 6.59281e-11 Force max component initial, final = 0.152928 5.19675e-11 Final line search alpha, max atom move = 1 5.19675e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90394 | 0.90394 | 0.90394 | 0.0 | 87.31 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 1.58 Comm | 0.028182 | 0.028182 | 0.028182 | 0.0 | 2.72 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.09 Other | | 0.08578 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 28 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 : 146209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146209 -394.67256 -394.67256 7.9041016 31.389593 -32.035255 24.357967 -394.67256 0 146300 -394.67258 -394.67258 -1.2206517 -3.6290532 0.17208646 -0.20498834 -394.67258 0 146400 -394.67258 -394.67258 -0.11758736 -0.19947065 -0.039212859 -0.11407859 -394.67258 0 146500 -394.67258 -394.67258 -0.15710427 -0.27110751 0.13412796 -0.33433325 -394.67258 0 146600 -394.67258 -394.67258 3.1917471e-05 -0.0018206535 -0.0018730366 0.0037894424 -394.67258 0 146658 -394.67258 -394.67258 0.00050875597 0.0004827911 0.00053572863 0.00050774819 -394.67258 0 Loop time of 0.5106 on 1 procs for 449 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672560477 -394.672578783 -394.672578783 Force two-norm initial, final = 0.0621775 1.19512e-06 Force max component initial, final = 0.0385883 6.45362e-07 Final line search alpha, max atom move = 1 6.45362e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44864 | 0.44864 | 0.44864 | 0.0 | 87.86 Neigh | 0.0044239 | 0.0044239 | 0.0044239 | 0.0 | 0.87 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.72 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.04317 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146658 -394.67516 -394.67516 -22.088033 40.515004 -28.293252 -78.485851 -394.67516 0 146700 -394.67525 -394.67525 -0.43733705 -1.9145595 0.38730914 0.21523922 -394.67525 0 146800 -394.67525 -394.67525 -0.37034324 -0.26036157 1.1904818 -2.0411499 -394.67525 0 146900 -394.67525 -394.67525 0.022660954 0.094299313 -0.83068636 0.80436991 -394.67525 0 147000 -394.67525 -394.67525 -0.21619814 -0.31595645 -0.33598893 0.0033509619 -394.67525 0 147100 -394.67525 -394.67525 0.040122546 0.028176191 0.043658504 0.048532944 -394.67525 0 147200 -394.67525 -394.67525 6.3288327e-05 0.0014829588 -0.00010051805 -0.0011925757 -394.67525 0 147300 -394.67525 -394.67525 -1.5588244e-05 -1.7146039e-05 -1.3538489e-05 -1.6080203e-05 -394.67525 0 147400 -394.67525 -394.67525 5.1776477e-08 3.1823372e-08 3.1093034e-08 9.2413024e-08 -394.67525 0 147500 -394.67525 -394.67525 9.4985289e-10 4.0877837e-09 2.1918731e-09 -3.4300981e-09 -394.67525 0 147600 -394.67525 -394.67525 -2.0014041e-09 -7.1877346e-09 -2.1790112e-09 3.3625335e-09 -394.67525 0 147627 -394.67525 -394.67525 -5.3713622e-09 -7.4288792e-09 -5.2170235e-09 -3.4681839e-09 -394.67525 0 Loop time of 1.09055 on 1 procs for 969 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675159493 -394.675254599 -394.675254599 Force two-norm initial, final = 0.114096 1.17987e-11 Force max component initial, final = 0.0945419 8.94753e-12 Final line search alpha, max atom move = 1 8.94753e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95658 | 0.95658 | 0.95658 | 0.0 | 87.72 Neigh | 0.013863 | 0.013863 | 0.013863 | 0.0 | 1.27 Comm | 0.029337 | 0.029337 | 0.029337 | 0.0 | 2.69 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.09 Other | | 0.0896 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 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 : 147627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147627 -394.68199 -394.68199 -61.946166 33.171283 -31.344672 -187.66511 -394.68199 0 147700 -394.68243 -394.68243 -2.1819149 -1.2266119 -2.9256784 -2.3934542 -394.68243 0 147800 -394.68245 -394.68245 0.31249624 0.36665529 0.35233296 0.21850048 -394.68245 0 147900 -394.68245 -394.68245 0.015522539 -0.092864023 0.26929803 -0.12986639 -394.68245 0 148000 -394.68245 -394.68245 -0.050359247 -0.064591141 -0.02523611 -0.061250488 -394.68245 0 148100 -394.68245 -394.68245 4.4109706e-05 0.00016019973 1.9422016e-06 -2.9812816e-05 -394.68245 0 148200 -394.68245 -394.68245 6.2409479e-06 6.1689833e-06 4.6213959e-06 7.9324644e-06 -394.68245 0 148300 -394.68245 -394.68245 -6.3132809e-09 -1.8415811e-09 -2.8535181e-09 -1.4244743e-08 -394.68245 0 148400 -394.68245 -394.68245 1.2993696e-08 1.3554562e-08 3.785447e-09 2.1641078e-08 -394.68245 0 148500 -394.68245 -394.68245 3.7014493e-09 3.8569502e-09 6.2465943e-09 1.0008034e-09 -394.68245 0 148501 -394.68245 -394.68245 -1.8220279e-09 -1.5426905e-09 1.227127e-09 -5.1505202e-09 -394.68245 0 Loop time of 1.00575 on 1 procs for 874 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.6819865 -394.682453825 -394.682453825 Force two-norm initial, final = 0.238028 6.80699e-12 Force max component initial, final = 0.226046 6.20433e-12 Final line search alpha, max atom move = 1 6.20433e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86135 | 0.86135 | 0.86135 | 0.0 | 85.64 Neigh | 0.034134 | 0.034134 | 0.034134 | 0.0 | 3.39 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.76 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.08 Other | | 0.08149 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 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 : 148501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148501 -394.6952 -394.6952 -110.48089 9.7778592 -42.617764 -298.60276 -394.6952 0 148600 -394.69639 -394.69639 -12.320274 -16.269591 -21.213083 0.52185149 -394.69639 0 148700 -394.6964 -394.6964 -0.40813862 -0.32963079 -0.44023485 -0.45455021 -394.6964 0 148800 -394.6964 -394.6964 0.2875414 0.28522941 0.56406229 0.013332512 -394.6964 0 148900 -394.6964 -394.6964 0.00038208429 -0.00087688066 0.0081174888 -0.0060943552 -394.6964 0 149000 -394.6964 -394.6964 -2.36159e-05 -8.8760738e-06 -2.6969495e-05 -3.500213e-05 -394.6964 0 149100 -394.6964 -394.6964 -1.1156065e-06 -4.0381306e-07 -1.0192875e-07 -2.8410777e-06 -394.6964 0 149200 -394.6964 -394.6964 5.5397314e-10 1.8453554e-09 1.3786491e-08 -1.3969927e-08 -394.6964 0 149300 -394.6964 -394.6964 8.3609501e-09 4.1704709e-09 7.5187309e-09 1.3393648e-08 -394.6964 0 149307 -394.6964 -394.6964 -1.3831532e-10 -2.0162112e-09 -1.1926029e-09 2.7938681e-09 -394.6964 0 Loop time of 0.933214 on 1 procs for 806 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 = -394.69519975 -394.696403936 -394.696403936 Force two-norm initial, final = 0.372079 4.68435e-12 Force max component initial, final = 0.359625 3.36511e-12 Final line search alpha, max atom move = 1 3.36511e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79702 | 0.79702 | 0.79702 | 0.0 | 85.41 Neigh | 0.032727 | 0.032727 | 0.032727 | 0.0 | 3.51 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 2.79 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.08 Other | | 0.07655 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 56 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 : 149307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149307 -394.71791 -394.71791 -161.97383 -23.260612 -60.72143 -401.93946 -394.71791 0 149400 -394.72017 -394.72017 1.4215514 -1.4953823 2.6255623 3.1344741 -394.72017 0 149500 -394.72019 -394.72019 -0.64550793 -0.99581448 -0.23378839 -0.70692093 -394.72019 0 149600 -394.72019 -394.72019 -0.62890662 0.1650738 -0.56697915 -1.4848145 -394.72019 0 149700 -394.7202 -394.7202 -0.0022573912 -0.032855877 0.021248097 0.0048356068 -394.7202 0 149800 -394.7202 -394.7202 0.073991331 0.37598356 -0.1543086 0.00029903226 -394.7202 0 149900 -394.7202 -394.7202 0.0019424007 -0.0061015921 0.0038500179 0.0080787763 -394.7202 0 149957 -394.7202 -394.7202 -0.0083334138 -0.025708344 -0.02036239 0.021070493 -394.7202 0 Loop time of 0.758715 on 1 procs for 650 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717913583 -394.720195469 -394.720195469 Force two-norm initial, final = 0.502362 4.78613e-05 Force max component initial, final = 0.483968 3.09427e-05 Final line search alpha, max atom move = 1 3.09427e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62942 | 0.62942 | 0.62942 | 0.0 | 82.96 Neigh | 0.046178 | 0.046178 | 0.046178 | 0.0 | 6.09 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.94 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.08 Other | | 0.0601 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 86 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 : 149957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149957 -394.75365 -394.75365 -202.74692 -43.901786 -79.109446 -485.22951 -394.75365 0 150000 -394.75693 -394.75693 -5.43579 -3.7626522 -6.7774139 -5.7673039 -394.75693 0 150100 -394.75707 -394.75707 -1.5449666 -0.028336134 -4.7061575 0.099594009 -394.75707 0 150200 -394.75707 -394.75707 0.19637547 0.83011444 0.55513859 -0.79612662 -394.75707 0 150300 -394.75707 -394.75707 0.052944951 0.18764183 -0.042845353 0.014038382 -394.75707 0 150400 -394.75707 -394.75707 -0.10272899 -0.14535529 -0.082536127 -0.080295549 -394.75707 0 150500 -394.75707 -394.75707 -0.030543684 -0.036754418 -0.022125027 -0.032751607 -394.75707 0 150600 -394.75707 -394.75707 -0.0050350282 -0.0071610985 -0.003898998 -0.0040449883 -394.75707 0 150700 -394.75707 -394.75707 -1.7898279e-06 -0.0001582444 0.0001589253 -6.0503826e-06 -394.75707 0 150800 -394.75707 -394.75707 -4.8811676e-08 -3.3916976e-08 -6.5628475e-08 -4.6889578e-08 -394.75707 0 150900 -394.75707 -394.75707 3.8603179e-10 4.5027908e-09 4.285164e-10 -3.7732119e-09 -394.75707 0 150986 -394.75707 -394.75707 2.0307921e-10 -5.3712001e-10 1.2772391e-09 -1.3088141e-10 -394.75707 0 Loop time of 1.23275 on 1 procs for 1029 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 = -394.753650404 -394.757074331 -394.757074331 Force two-norm initial, final = 0.609702 2.00455e-12 Force max component initial, final = 0.584057 1.53669e-12 Final line search alpha, max atom move = 1 1.53669e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 85.50 Neigh | 0.039586 | 0.039586 | 0.039586 | 0.0 | 3.21 Comm | 0.034804 | 0.034804 | 0.034804 | 0.0 | 2.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.08 Other | | 0.1031 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 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 : 150986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150986 -394.80499 -394.80499 -220.22347 -37.89335 -90.724544 -532.05252 -394.80499 0 151000 -394.80834 -394.80834 175.86542 192.61807 161.08286 173.89532 -394.80834 0 151100 -394.80909 -394.80909 -7.1795425 4.0170855 -10.50379 -15.051923 -394.80909 0 151200 -394.80914 -394.80914 -0.088789933 -0.13379007 0.1372153 -0.26979504 -394.80914 0 151300 -394.80914 -394.80914 0.057409262 -0.13935338 0.19341131 0.11816986 -394.80914 0 151363 -394.80914 -394.80914 -0.0068357394 -0.0039284708 -0.0024026578 -0.01417609 -394.80914 0 Loop time of 0.503367 on 1 procs for 377 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804992036 -394.809143453 -394.809143453 Force two-norm initial, final = 0.669663 3.82367e-05 Force max component initial, final = 0.640149 1.70576e-05 Final line search alpha, max atom move = 1 1.70576e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38943 | 0.38943 | 0.38943 | 0.0 | 77.36 Neigh | 0.058852 | 0.058852 | 0.058852 | 0.0 | 11.69 Comm | 0.016126 | 0.016126 | 0.016126 | 0.0 | 3.20 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.08 Other | | 0.03847 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151363 -394.87185 -394.87185 -209.11494 3.2466884 -93.624285 -536.96722 -394.87185 0 151400 -394.87576 -394.87576 -13.348553 97.655919 -123.23907 -14.462512 -394.87576 0 151500 -394.87603 -394.87603 -2.2763685 -1.7893282 -2.2634809 -2.7762963 -394.87603 0 151600 -394.87609 -394.87609 3.272666 4.8911827 2.6407936 2.2860216 -394.87609 0 151700 -394.87609 -394.87609 0.41633511 0.51158117 1.1103708 -0.37294667 -394.87609 0 151800 -394.87609 -394.87609 -0.092992694 -0.19276323 -0.048008258 -0.038206592 -394.87609 0 151900 -394.87609 -394.87609 -0.2327545 -0.61046984 -0.087489606 -0.00030404573 -394.87609 0 152000 -394.87609 -394.87609 -0.14594462 0.050219655 -0.17898952 -0.30906401 -394.87609 0 152100 -394.87609 -394.87609 0.069809934 0.053818286 0.065419365 0.090192151 -394.87609 0 152200 -394.87609 -394.87609 -1.7437227e-05 -3.9172193e-06 -4.8261381e-05 -1.3308141e-07 -394.87609 0 152300 -394.87609 -394.87609 -4.9293654e-07 -1.1557121e-07 -4.2110587e-07 -9.4213253e-07 -394.87609 0 152400 -394.87609 -394.87609 4.2113672e-08 9.2506021e-08 -1.7339584e-08 5.1174578e-08 -394.87609 0 152488 -394.87609 -394.87609 2.9911853e-10 5.0163161e-09 4.458448e-11 -4.1635449e-09 -394.87609 0 Loop time of 1.29059 on 1 procs for 1125 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 = -394.871848349 -394.876086927 -394.876086927 Force two-norm initial, final = 0.676365 8.05262e-12 Force max component initial, final = 0.645782 6.02981e-12 Final line search alpha, max atom move = 1 6.02981e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 86.29 Neigh | 0.031307 | 0.031307 | 0.031307 | 0.0 | 2.43 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 2.82 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.09 Other | | 0.1079 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 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 : 152488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152488 -394.95105 -394.95105 -174.3459 85.352728 -93.685702 -514.70472 -394.95105 0 152500 -394.95416 -394.95416 298.09899 239.17927 322.02503 333.09267 -394.95416 0 152600 -394.95497 -394.95497 -3.3977287 7.0024338 -0.20371933 -16.991901 -394.95497 0 152700 -394.95499 -394.95499 -0.049903607 -0.054482851 -0.21712594 0.12189797 -394.95499 0 152800 -394.95499 -394.95499 -0.073058038 -0.047275581 -0.077316276 -0.094582257 -394.95499 0 152900 -394.95499 -394.95499 -0.0046697072 0.0089634705 -0.0032100321 -0.01976256 -394.95499 0 153000 -394.95499 -394.95499 -0.0011779027 -0.0013877083 -0.00091788923 -0.0012281106 -394.95499 0 153040 -394.95499 -394.95499 -7.8881136e-05 -3.5313978e-06 -0.00018971178 -4.3400232e-05 -394.95499 0 Loop time of 0.65584 on 1 procs for 552 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 = -394.95105482 -394.95498542 -394.95498542 Force two-norm initial, final = 0.658645 2.84779e-07 Force max component initial, final = 0.618768 2.28009e-07 Final line search alpha, max atom move = 1 2.28009e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54536 | 0.54536 | 0.54536 | 0.0 | 83.15 Neigh | 0.037357 | 0.037357 | 0.037357 | 0.0 | 5.70 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 3.02 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.08 Other | | 0.05267 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 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 : 153040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153040 -395.03704 -395.03704 -132.99098 195.4325 -100.23882 -494.16662 -395.03704 0 153100 -395.04072 -395.04072 -8.5210839 -15.25055 -3.3289081 -6.9837937 -395.04072 0 153200 -395.04084 -395.04084 -7.1964063 -9.6553806 -3.5329404 -8.4008977 -395.04084 0 153300 -395.04084 -395.04084 0.0042826169 -0.15511146 0.14547119 0.022488125 -395.04084 0 153400 -395.04084 -395.04084 -0.42339734 -0.24408242 -0.47035916 -0.55575043 -395.04084 0 153500 -395.04084 -395.04084 0.025425202 0.035153456 0.020897692 0.020224457 -395.04084 0 153571 -395.04084 -395.04084 3.6897703e-05 -0.00032798591 0.0003622657 7.6413326e-05 -395.04084 0 Loop time of 0.60854 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 = -395.037035165 -395.040841397 -395.040841397 Force two-norm initial, final = 0.670417 6.20563e-07 Force max component initial, final = 0.593896 4.35325e-07 Final line search alpha, max atom move = 1 4.35325e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50034 | 0.50034 | 0.50034 | 0.0 | 82.22 Neigh | 0.041306 | 0.041306 | 0.041306 | 0.0 | 6.79 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 2.96 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.0483 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 86 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 : 153571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153571 -395.12538 -395.12538 -163.72791 154.94627 -112.70983 -533.42016 -395.12538 0 153600 -395.12945 -395.12945 70.718264 144.17579 18.430115 49.548884 -395.12945 0 153700 -395.12974 -395.12974 -2.343472 -0.68467195 -2.8813576 -3.4643865 -395.12974 0 153800 -395.12975 -395.12975 0.163563 -0.2380327 0.086564263 0.64215745 -395.12975 0 153900 -395.12975 -395.12975 -0.22258263 0.11456033 -0.0075438226 -0.77476438 -395.12975 0 154000 -395.12975 -395.12975 -0.1358688 -0.16061149 -0.10438739 -0.14260753 -395.12975 0 154100 -395.12975 -395.12975 -0.00012806221 -0.00079047265 -0.00080220887 0.0012084949 -395.12975 0 154200 -395.12975 -395.12975 -0.00087101779 -0.00092134672 -0.00066939704 -0.0010223096 -395.12975 0 154300 -395.12975 -395.12975 1.5150644e-07 7.1887118e-06 -1.6751749e-05 1.0017557e-05 -395.12975 0 154400 -395.12975 -395.12975 -4.0210601e-08 -4.9807577e-08 -3.2952482e-08 -3.7871745e-08 -395.12975 0 154482 -395.12975 -395.12975 -2.2585211e-09 -3.6689392e-09 -7.0103743e-10 -2.4055868e-09 -395.12975 0 Loop time of 1.03693 on 1 procs for 911 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125375675 -395.129750651 -395.129750651 Force two-norm initial, final = 0.704408 5.50493e-12 Force max component initial, final = 0.640924 4.4055e-12 Final line search alpha, max atom move = 1 4.4055e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89267 | 0.89267 | 0.89267 | 0.0 | 86.09 Neigh | 0.02668 | 0.02668 | 0.02668 | 0.0 | 2.57 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 2.84 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.08 Other | | 0.0871 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 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 : 154482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154482 -395.21365 -395.21365 -227.90995 -37.080879 -105.83636 -540.81261 -395.21365 0 154500 -395.21734 -395.21734 -66.403019 53.281718 -167.62564 -84.865133 -395.21734 0 154600 -395.21779 -395.21779 4.0368899 3.5584493 5.4457797 3.1064408 -395.21779 0 154700 -395.21781 -395.21781 0.33002731 0.68557926 0.4031858 -0.098683128 -395.21781 0 154800 -395.21781 -395.21781 0.0026523884 0.054314362 -0.066276119 0.019918922 -395.21781 0 154834 -395.21781 -395.21781 0.078458824 0.13165363 0.06434339 0.039379449 -395.21781 0 Loop time of 0.43812 on 1 procs for 352 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.213652785 -395.217808654 -395.217808654 Force two-norm initial, final = 0.688074 0.000191314 Force max component initial, final = 0.649643 0.000158071 Final line search alpha, max atom move = 1 0.000158071 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34736 | 0.34736 | 0.34736 | 0.0 | 79.28 Neigh | 0.041816 | 0.041816 | 0.041816 | 0.0 | 9.54 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.13 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.08 Other | | 0.0348 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 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 : 154834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154834 -395.29621 -395.29621 -315.27521 -263.79613 -109.05082 -572.9787 -395.29621 0 154900 -395.30065 -395.30065 0.55478045 3.249848 -1.4842671 -0.10123958 -395.30065 0 155000 -395.30077 -395.30077 0.64307344 -1.8591965 6.5765883 -2.7881715 -395.30077 0 155100 -395.30077 -395.30077 0.19000812 0.067228028 0.21631575 0.2864806 -395.30077 0 155200 -395.30077 -395.30077 1.2298047 0.31403495 2.8075481 0.56783101 -395.30077 0 155300 -395.30077 -395.30077 0.04991234 0.041023723 0.057055671 0.051657625 -395.30077 0 155400 -395.30077 -395.30077 -0.0036006938 -0.0040574335 -0.0066414468 -0.00010320111 -395.30077 0 155500 -395.30077 -395.30077 0.0002643924 0.0012961937 0.0031080661 -0.0036110826 -395.30077 0 155600 -395.30077 -395.30077 -1.3548897e-06 -2.1211095e-06 -2.0855896e-06 1.4202995e-07 -395.30077 0 155659 -395.30077 -395.30077 1.4162782e-06 1.9146324e-06 8.5493732e-07 1.479265e-06 -395.30077 0 Loop time of 0.962058 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.296207934 -395.300770069 -395.300770069 Force two-norm initial, final = 0.792243 3.3194e-09 Force max component initial, final = 0.688072 2.29845e-09 Final line search alpha, max atom move = 1 2.29845e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80249 | 0.80249 | 0.80249 | 0.0 | 83.41 Neigh | 0.049743 | 0.049743 | 0.049743 | 0.0 | 5.17 Comm | 0.028238 | 0.028238 | 0.028238 | 0.0 | 2.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.08 Other | | 0.08063 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155659 -395.36936 -395.36936 -344.07281 -406.7033 -86.207947 -539.30718 -395.36936 0 155700 -395.373 -395.373 -5.029003 -3.2524991 -8.7804645 -3.0540454 -395.373 0 155800 -395.37316 -395.37316 -1.0187707 -2.7944263 -0.35331797 0.091432248 -395.37316 0 155900 -395.37316 -395.37316 -0.86920539 -0.029410766 -0.73199111 -1.8462143 -395.37316 0 156000 -395.37317 -395.37317 -0.61370216 0.34171169 -1.1821461 -1.0006721 -395.37317 0 156100 -395.37317 -395.37317 -0.14298852 0.090535056 -0.39900212 -0.1204985 -395.37317 0 156200 -395.37317 -395.37317 -0.0058394857 0.00054026683 -0.0089244056 -0.0091343182 -395.37317 0 156300 -395.37317 -395.37317 -0.0024154381 -0.0016954841 -0.004301385 -0.0012494452 -395.37317 0 156400 -395.37317 -395.37317 -1.9355802e-05 -0.00012273347 -6.2265767e-05 0.00012693183 -395.37317 0 156486 -395.37317 -395.37317 -1.9725921e-07 -2.3480105e-07 -3.8210494e-07 2.5128357e-08 -395.37317 0 Loop time of 0.930055 on 1 procs for 827 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 = -395.369364133 -395.373166164 -395.373166164 Force two-norm initial, final = 0.836293 5.71218e-10 Force max component initial, final = 0.647373 4.58375e-10 Final line search alpha, max atom move = 1 4.58375e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77534 | 0.77534 | 0.77534 | 0.0 | 83.37 Neigh | 0.050647 | 0.050647 | 0.050647 | 0.0 | 5.45 Comm | 0.027476 | 0.027476 | 0.027476 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.07561 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156486 -395.42524 -395.42524 -291.29701 -419.52714 -38.459947 -415.90395 -395.42524 0 156500 -395.42703 -395.42703 12.277366 14.935856 14.193437 7.7028062 -395.42703 0 156600 -395.42738 -395.42738 -19.329214 -33.783101 -17.873782 -6.3307589 -395.42738 0 156700 -395.42739 -395.42739 -0.4533127 0.25881135 -0.96014752 -0.65860193 -395.42739 0 156800 -395.42739 -395.42739 -0.0010912186 0.048024132 -0.068910567 0.017612779 -395.42739 0 156894 -395.42739 -395.42739 -0.00056519357 -0.0025520927 0.0014462116 -0.00058969964 -395.42739 0 Loop time of 0.468794 on 1 procs for 408 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 = -395.425235903 -395.427389322 -395.427389322 Force two-norm initial, final = 0.722231 1.06606e-05 Force max component initial, final = 0.503379 3.06217e-06 Final line search alpha, max atom move = 1 3.06217e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37881 | 0.37881 | 0.37881 | 0.0 | 80.81 Neigh | 0.037522 | 0.037522 | 0.037522 | 0.0 | 8.00 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.13 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.08 Other | | 0.03732 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 79 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 : 156894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156894 -395.45835 -395.45835 -182.29129 -321.78732 13.276342 -238.36288 -395.45835 0 156900 -395.45882 -395.45882 -45.875998 -71.806628 -100.93158 35.11022 -395.45882 0 157000 -395.45904 -395.45904 0.3077672 -0.68138802 1.8868294 -0.28213978 -395.45904 0 157100 -395.45905 -395.45905 -0.18791028 0.049985507 -1.1876259 0.57390955 -395.45905 0 157200 -395.45905 -395.45905 0.26091909 0.3732192 -0.0079031899 0.41744126 -395.45905 0 157300 -395.45905 -395.45905 -0.24094677 -0.18952928 -0.38014792 -0.1531631 -395.45905 0 157400 -395.45905 -395.45905 -0.49769913 -0.2968717 -0.3007776 -0.89544809 -395.45905 0 157500 -395.45905 -395.45905 -0.10121628 -0.14354687 -0.15627164 -0.0038303189 -395.45905 0 157600 -395.45905 -395.45905 0.00096959388 -0.0063082559 0.0023778233 0.0068392142 -395.45905 0 157700 -395.45905 -395.45905 0.0069500924 -0.0099921232 0.0165103 0.014332101 -395.45905 0 157800 -395.45905 -395.45905 1.1706195e-05 0.00027941221 -0.00057917378 0.00033488016 -395.45905 0 157900 -395.45905 -395.45905 -1.253775e-06 -4.7591339e-06 -1.737909e-06 2.7357178e-06 -395.45905 0 157944 -395.45905 -395.45905 -3.0855449e-06 -2.5508041e-06 -3.951885e-06 -2.7539456e-06 -395.45905 0 Loop time of 1.14058 on 1 procs for 1050 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 = -395.458348564 -395.45904698 -395.45904698 Force two-norm initial, final = 0.48559 6.54278e-09 Force max component initial, final = 0.385967 4.73784e-09 Final line search alpha, max atom move = 1 4.73784e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98493 | 0.98493 | 0.98493 | 0.0 | 86.35 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 2.16 Comm | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.83 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.08 Other | | 0.09757 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24541 ave 24541 max 24541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24541 Ave neighs/atom = 211.56 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157944 -395.46811 -395.46811 -33.483049 -141.28609 68.987157 -28.150213 -395.46811 0 158000 -395.46818 -395.46818 -1.6056161 -4.6787565 4.2449619 -4.3830537 -395.46818 0 158100 -395.46819 -395.46819 0.45773105 -0.20147827 1.5549477 0.019723725 -395.46819 0 158200 -395.46819 -395.46819 0.45052515 0.94026689 -0.26323593 0.67454449 -395.46819 0 158300 -395.46819 -395.46819 0.99341978 1.2933888 1.0576408 0.62922968 -395.46819 0 158400 -395.46819 -395.46819 0.48381937 1.1640672 0.46410633 -0.17671544 -395.46819 0 158500 -395.46819 -395.46819 0.41753579 0.2411097 0.51397804 0.49751962 -395.46819 0 158600 -395.46819 -395.46819 0.35871688 0.45796536 0.24014182 0.37804345 -395.46819 0 158700 -395.46819 -395.46819 0.13023796 -0.14505102 0.22722386 0.30854105 -395.46819 0 158800 -395.46819 -395.46819 0.068599727 0.026361048 0.17687424 0.0025638956 -395.46819 0 158900 -395.46819 -395.46819 0.23963178 0.085492325 0.25559199 0.37781104 -395.46819 0 159000 -395.46819 -395.46819 -0.31638795 -0.11409626 -0.13979216 -0.69527545 -395.46819 0 159100 -395.46819 -395.46819 0.008796874 0.07129591 -0.025045371 -0.019859917 -395.46819 0 159149 -395.46819 -395.46819 -0.0015111759 0.0024379496 -0.0093852452 0.002413768 -395.46819 0 Loop time of 1.27082 on 1 procs for 1205 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468114819 -395.468188449 -395.468188449 Force two-norm initial, final = 0.192445 1.66759e-05 Force max component initial, final = 0.169427 1.12523e-05 Final line search alpha, max atom move = 1 1.12523e-05 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 88.00 Neigh | 0.003793 | 0.003793 | 0.003793 | 0.0 | 0.30 Comm | 0.035604 | 0.035604 | 0.035604 | 0.0 | 2.80 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.09 Other | | 0.1117 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 159149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159149 -395.44274 -395.44274 162.45762 81.05459 192.65023 213.66804 -395.44274 0 159200 -395.44317 -395.44317 -1.2823259 -1.4891196 0.33922821 -2.6970863 -395.44317 0 159300 -395.44318 -395.44318 0.42309076 0.62331726 -0.0053736278 0.65132866 -395.44318 0 159400 -395.44318 -395.44318 0.058433315 0.37323316 -0.29166212 0.093728903 -395.44318 0 159500 -395.44318 -395.44318 -0.19474397 -0.25222453 -0.20369662 -0.12831077 -395.44318 0 159600 -395.44318 -395.44318 0.0075252215 0.0389076 0.024544668 -0.040876603 -395.44318 0 159700 -395.44318 -395.44318 0.00051588868 -0.0011749654 0.0038981851 -0.0011755536 -395.44318 0 159800 -395.44318 -395.44318 8.9897972e-05 3.2094197e-05 0.00011607702 0.0001215227 -395.44318 0 159900 -395.44318 -395.44318 -1.6242587e-07 -1.8150247e-07 -1.2707347e-07 -1.7870168e-07 -395.44318 0 160000 -395.44318 -395.44318 5.1352169e-08 -4.6762498e-08 9.7279225e-08 1.0353978e-07 -395.44318 0 160075 -395.44318 -395.44318 -5.0755755e-09 -5.4068307e-09 -6.8824247e-09 -2.9374712e-09 -395.44318 0 Loop time of 0.984806 on 1 procs for 926 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 = -395.442739402 -395.443184679 -395.443184679 Force two-norm initial, final = 0.363271 1.11788e-11 Force max component initial, final = 0.256214 8.25347e-12 Final line search alpha, max atom move = 1 8.25347e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85827 | 0.85827 | 0.85827 | 0.0 | 87.15 Neigh | 0.010386 | 0.010386 | 0.010386 | 0.0 | 1.05 Comm | 0.027613 | 0.027613 | 0.027613 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.12 Other | | 0.08717 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 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 : 160075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160075 -395.4295 -395.4295 122.05613 39.241503 145.75636 181.17053 -395.4295 0 160100 -395.4299 -395.4299 0.73319008 23.163266 -22.963315 1.9996189 -395.4299 0 160200 -395.42993 -395.42993 -1.8062396 -3.0710519 5.3341034 -7.6817704 -395.42993 0 160300 -395.42994 -395.42994 0.014266119 0.041391127 -0.03370475 0.035111979 -395.42994 0 160400 -395.42994 -395.42994 -0.0031445663 0.0055665345 -0.010215646 -0.0047845878 -395.42994 0 160500 -395.42994 -395.42994 3.1735986e-06 -3.1398369e-05 -6.7469061e-05 0.00010838823 -395.42994 0 160600 -395.42994 -395.42994 -2.6341827e-07 -4.3292291e-07 -3.8287502e-07 2.5543107e-08 -395.42994 0 160700 -395.42994 -395.42994 -1.0452839e-08 -9.4578946e-10 -2.076291e-08 -9.6498183e-09 -395.42994 0 160720 -395.42994 -395.42994 -1.2541645e-09 4.0804411e-09 -2.0645125e-09 -5.7784222e-09 -395.42994 0 Loop time of 0.682402 on 1 procs for 645 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.429499086 -395.429935649 -395.429935649 Force two-norm initial, final = 0.290234 1.12481e-11 Force max component initial, final = 0.217287 6.93052e-12 Final line search alpha, max atom move = 1 6.93052e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59347 | 0.59347 | 0.59347 | 0.0 | 86.97 Neigh | 0.0086012 | 0.0086012 | 0.0086012 | 0.0 | 1.26 Comm | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.92 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.05969 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 160720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160720 -395.39521 -395.39521 192.15677 124.6447 180.65072 271.17489 -395.39521 0 160800 -395.39595 -395.39595 -2.7276909 7.824202 5.1787469 -21.186021 -395.39595 0 160900 -395.39597 -395.39597 -0.034293918 0.004793581 -0.0035230923 -0.10415224 -395.39597 0 161000 -395.39597 -395.39597 -0.00060516312 0.024376877 -0.0059196464 -0.02027272 -395.39597 0 161100 -395.39597 -395.39597 -1.8425489e-07 3.7081088e-06 -3.0392127e-06 -1.2216607e-06 -395.39597 0 161147 -395.39597 -395.39597 9.1211602e-07 8.9766871e-07 7.38972e-07 1.0997073e-06 -395.39597 0 Loop time of 0.480876 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.395212667 -395.395968868 -395.395968868 Force two-norm initial, final = 0.426616 1.93168e-09 Force max component initial, final = 0.325278 1.3192e-09 Final line search alpha, max atom move = 1 1.3192e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40041 | 0.40041 | 0.40041 | 0.0 | 83.27 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 5.35 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 2.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.08 Other | | 0.04009 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 46 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 : 161147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161147 -395.34335 -395.34335 221.47621 143.13101 188.50007 332.79754 -395.34335 0 161200 -395.3444 -395.3444 -22.178824 -29.112582 -21.618595 -15.805296 -395.3444 0 161300 -395.34445 -395.34445 0.063066243 -0.030742004 0.35277481 -0.13283408 -395.34445 0 161400 -395.34445 -395.34445 0.42429906 0.48039568 0.067139992 0.72536151 -395.34445 0 161500 -395.34445 -395.34445 0.00026119016 0.010889118 0.00098836515 -0.011093913 -395.34445 0 161600 -395.34445 -395.34445 -9.1920395e-09 -1.3947081e-07 -2.7329931e-07 3.85194e-07 -395.34445 0 161700 -395.34445 -395.34445 -9.0681264e-08 -1.4851953e-07 -5.2877785e-08 -7.0646475e-08 -395.34445 0 161800 -395.34445 -395.34445 8.4555136e-09 1.0923604e-08 7.0648561e-09 7.3780805e-09 -395.34445 0 161900 -395.34445 -395.34445 4.8548984e-10 -1.0533612e-10 8.140361e-10 7.4776952e-10 -395.34445 0 162000 -395.34445 -395.34445 8.1977732e-10 -4.0869032e-10 1.5480334e-09 1.3199888e-09 -395.34445 0 162100 -395.34445 -395.34445 -1.3937308e-09 -1.1985579e-09 -5.357966e-10 -2.446838e-09 -395.34445 0 162160 -395.34445 -395.34445 -5.991063e-11 -1.1615141e-10 6.0800057e-11 -1.2438053e-10 -395.34445 0 Loop time of 1.12796 on 1 procs for 1013 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 = -395.343349743 -395.344445705 -395.344445705 Force two-norm initial, final = 0.499157 7.22086e-13 Force max component initial, final = 0.399282 1.67897e-13 Final line search alpha, max atom move = 1 1.67897e-13 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96652 | 0.96652 | 0.96652 | 0.0 | 85.69 Neigh | 0.033699 | 0.033699 | 0.033699 | 0.0 | 2.99 Comm | 0.031956 | 0.031956 | 0.031956 | 0.0 | 2.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.09 Other | | 0.09455 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 70 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 : 162160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162160 -395.28265 -395.28265 255.33136 170.33226 178.60465 417.05717 -395.28265 0 162200 -395.28448 -395.28448 7.3883172 30.242558 -34.763335 26.685729 -395.28448 0 162300 -395.28458 -395.28458 0.23198733 0.18267297 0.2635405 0.24974853 -395.28458 0 162400 -395.28458 -395.28458 -0.37007057 -0.56036361 0.004086005 -0.55393409 -395.28458 0 162500 -395.28458 -395.28458 -0.3273854 -0.17918158 -0.17412056 -0.62885405 -395.28458 0 162600 -395.28458 -395.28458 -0.24161111 -0.090048217 -0.47905951 -0.15572559 -395.28458 0 162700 -395.28458 -395.28458 -0.041787056 -0.057664913 -0.075230256 0.0075340014 -395.28458 0 162800 -395.28458 -395.28458 -0.052566479 -0.067925501 -0.1395744 0.049800459 -395.28458 0 162900 -395.28458 -395.28458 -0.0027152273 -0.024515649 0.014494844 0.0018751234 -395.28458 0 163000 -395.28458 -395.28458 3.9021379e-05 -0.002836261 0.0036850259 -0.00073170084 -395.28458 0 163100 -395.28458 -395.28458 4.2670046e-05 -0.00048837318 -0.00029977952 0.00091616283 -395.28458 0 163200 -395.28458 -395.28458 -1.0275135e-05 2.1842306e-05 -1.4852458e-05 -3.7815255e-05 -395.28458 0 163300 -395.28458 -395.28458 8.6185624e-07 9.8917265e-07 9.8686287e-07 6.0953318e-07 -395.28458 0 163400 -395.28458 -395.28458 -9.7224121e-09 -7.5753851e-08 -7.2413543e-08 1.1900016e-07 -395.28458 0 163500 -395.28458 -395.28458 -9.4861649e-08 -8.4371516e-08 -8.5165627e-08 -1.150478e-07 -395.28458 0 163600 -395.28458 -395.28458 1.4311029e-08 -2.4112664e-09 9.6157554e-09 3.5728597e-08 -395.28458 0 163636 -395.28458 -395.28458 1.895918e-09 -6.7484039e-10 -6.9494541e-10 7.0575397e-09 -395.28458 0 Loop time of 1.67277 on 1 procs for 1476 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 = -395.282652324 -395.284579285 -395.284579285 Force two-norm initial, final = 0.594219 9.04216e-12 Force max component initial, final = 0.500504 8.46992e-12 Final line search alpha, max atom move = 1 8.46992e-12 Iterations, force evaluations = 1476 2951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 85.98 Neigh | 0.041128 | 0.041128 | 0.041128 | 0.0 | 2.46 Comm | 0.04768 | 0.04768 | 0.04768 | 0.0 | 2.85 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.09 Other | | 0.144 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 Neighbor list builds = 82 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 : 163636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163636 -395.22494 -395.22494 232.85987 145.18123 161.96926 391.42911 -395.22494 0 163700 -395.22661 -395.22661 -30.915868 -46.073038 -21.76953 -24.905034 -395.22661 0 163800 -395.22664 -395.22664 -0.39966912 -0.28735795 -0.28492431 -0.62672512 -395.22664 0 163900 -395.22665 -395.22665 -0.43031283 -0.30892881 -0.33651263 -0.64549706 -395.22665 0 164000 -395.22665 -395.22665 0.20917555 0.11578109 0.16149807 0.3502475 -395.22665 0 164100 -395.22665 -395.22665 0.011153777 0.0065421973 -0.0022537484 0.029172882 -395.22665 0 164200 -395.22665 -395.22665 9.1095198e-05 0.00076766696 0.00030533666 -0.00079971802 -395.22665 0 164300 -395.22665 -395.22665 4.0075575e-06 3.128634e-06 3.3165955e-06 5.5774431e-06 -395.22665 0 164400 -395.22665 -395.22665 3.0363099e-07 3.0162472e-07 2.6366266e-07 3.4560558e-07 -395.22665 0 164500 -395.22665 -395.22665 -4.562816e-09 -3.1153892e-09 -4.2083494e-09 -6.3647093e-09 -395.22665 0 164539 -395.22665 -395.22665 1.9546621e-08 1.3831037e-08 3.217348e-08 1.2635347e-08 -395.22665 0 Loop time of 1.02354 on 1 procs for 903 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 = -395.224942128 -395.226645699 -395.226645699 Force two-norm initial, final = 0.549474 4.56069e-11 Force max component initial, final = 0.469902 3.86368e-11 Final line search alpha, max atom move = 1 3.86368e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87198 | 0.87198 | 0.87198 | 0.0 | 85.19 Neigh | 0.03776 | 0.03776 | 0.03776 | 0.0 | 3.69 Comm | 0.029097 | 0.029097 | 0.029097 | 0.0 | 2.84 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.08368 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 74 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 : 164539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164539 -395.17301 -395.17301 166.94109 70.189913 146.89529 283.73807 -395.17301 0 164600 -395.1738 -395.1738 8.2495709 34.666798 8.412642 -18.330728 -395.1738 0 164700 -395.17383 -395.17383 -3.5783676 -4.74054 -4.3476856 -1.6468772 -395.17383 0 164800 -395.17383 -395.17383 -0.3901524 -0.48398512 -0.3394131 -0.34705898 -395.17383 0 164900 -395.17383 -395.17383 -0.031088519 -0.66882852 0.23922641 0.33633655 -395.17383 0 165000 -395.17383 -395.17383 -0.017681695 -0.0068846585 -0.018991603 -0.027168825 -395.17383 0 165100 -395.17383 -395.17383 -0.00020498755 -0.00029708763 0.00037176576 -0.00068964076 -395.17383 0 165200 -395.17383 -395.17383 -2.9415555e-06 -1.3800705e-06 -2.4721599e-06 -4.9724361e-06 -395.17383 0 165232 -395.17383 -395.17383 -1.1427641e-06 -7.3910952e-07 4.918013e-07 -3.1809841e-06 -395.17383 0 Loop time of 0.780265 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173006039 -395.173834081 -395.173834081 Force two-norm initial, final = 0.400034 8.18538e-09 Force max component initial, final = 0.340725 3.81994e-09 Final line search alpha, max atom move = 1 3.81994e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 84.27 Neigh | 0.037346 | 0.037346 | 0.037346 | 0.0 | 4.79 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 2.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06227 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 165232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165232 -395.12906 -395.12906 121.94515 30.339478 116.5275 218.96846 -395.12906 0 165300 -395.12949 -395.12949 -0.79900355 -1.2059725 -1.5677185 0.37668043 -395.12949 0 165400 -395.12951 -395.12951 0.0018277197 -0.093782855 0.62052561 -0.5212596 -395.12951 0 165500 -395.12951 -395.12951 -0.37925483 -0.30594242 -0.472856 -0.35896608 -395.12951 0 165600 -395.12951 -395.12951 -0.067882894 -0.074450536 -0.077628355 -0.051569791 -395.12951 0 165700 -395.12951 -395.12951 0.064323452 0.079747891 0.054338911 0.058883554 -395.12951 0 165800 -395.12951 -395.12951 -0.0042205946 -0.0081014133 0.019461741 -0.024022112 -395.12951 0 165900 -395.12951 -395.12951 -0.00025031097 -0.0064091943 0.00098730244 0.0046709589 -395.12951 0 166000 -395.12951 -395.12951 -2.246228e-05 -2.0881313e-05 -2.2713692e-05 -2.3791837e-05 -395.12951 0 166077 -395.12951 -395.12951 -2.1808428e-08 -2.0076432e-08 -3.2444142e-08 -1.290471e-08 -395.12951 0 Loop time of 0.96505 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129055827 -395.129508515 -395.129508515 Force two-norm initial, final = 0.304534 8.4324e-11 Force max component initial, final = 0.263007 3.89752e-11 Final line search alpha, max atom move = 1 3.89752e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83238 | 0.83238 | 0.83238 | 0.0 | 86.25 Neigh | 0.026156 | 0.026156 | 0.026156 | 0.0 | 2.71 Comm | 0.026773 | 0.026773 | 0.026773 | 0.0 | 2.77 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.08 Other | | 0.07882 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23999 ave 23999 max 23999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23999 Ave neighs/atom = 206.888 Neighbor list builds = 57 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 : 166077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166077 -395.09767 -395.09767 74.018269 4.2134468 57.265201 160.57616 -395.09767 0 166100 -395.09783 -395.09783 2.5604419 20.842765 -19.113314 5.9518751 -395.09783 0 166200 -395.09787 -395.09787 1.0500217 0.94834746 1.2502687 0.95144897 -395.09787 0 166300 -395.09787 -395.09787 -0.33075208 -0.75166868 -0.26150886 0.020921297 -395.09787 0 166400 -395.09787 -395.09787 -0.0019652744 -0.0056380659 0.0020238452 -0.0022816024 -395.09787 0 166410 -395.09787 -395.09787 -0.00072684569 -0.0018918494 0.00027084133 -0.00055952896 -395.09787 0 Loop time of 0.384457 on 1 procs for 333 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 = -395.097667308 -395.097868906 -395.097868906 Force two-norm initial, final = 0.206972 1.00459e-05 Force max component initial, final = 0.192905 2.27306e-06 Final line search alpha, max atom move = 1 2.27306e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32432 | 0.32432 | 0.32432 | 0.0 | 84.36 Neigh | 0.019088 | 0.019088 | 0.019088 | 0.0 | 4.96 Comm | 0.010842 | 0.010842 | 0.010842 | 0.0 | 2.82 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.07 Other | | 0.02984 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 43 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 : 166410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166410 -395.08164 -395.08164 20.490408 -18.028599 -17.387754 96.887579 -395.08164 0 166500 -395.0817 -395.0817 2.2818459 1.018123 2.5243566 3.3030579 -395.0817 0 166600 -395.0817 -395.0817 0.9974943 0.87707334 1.6377575 0.47765208 -395.0817 0 166700 -395.0817 -395.0817 -0.27337773 -0.42719208 -0.29936343 -0.093577678 -395.0817 0 166800 -395.0817 -395.0817 0.23025357 0.16440488 0.18714513 0.3392107 -395.0817 0 166900 -395.0817 -395.0817 -0.0070185882 0.0016923296 0.002035827 -0.024783921 -395.0817 0 167000 -395.0817 -395.0817 -0.00063018718 -0.0014196711 -0.001178487 0.00070759662 -395.0817 0 167100 -395.0817 -395.0817 0.0012347786 0.0015029277 0.0015221311 0.00067927693 -395.0817 0 167200 -395.0817 -395.0817 -1.6749467e-08 -3.3902977e-08 2.9646894e-08 -4.5992318e-08 -395.0817 0 167300 -395.0817 -395.0817 1.449502e-09 7.0965665e-09 -1.6356253e-08 1.3608192e-08 -395.0817 0 167314 -395.0817 -395.0817 -1.1576657e-08 -1.1356918e-08 -1.6848818e-08 -6.5242354e-09 -395.0817 0 Loop time of 1.01985 on 1 procs for 904 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 = -395.081644968 -395.081701476 -395.081701476 Force two-norm initial, final = 0.120936 2.61962e-11 Force max component initial, final = 0.116407 2.02451e-11 Final line search alpha, max atom move = 1 2.02451e-11 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89345 | 0.89345 | 0.89345 | 0.0 | 87.61 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 1.31 Comm | 0.027732 | 0.027732 | 0.027732 | 0.0 | 2.72 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.08 Other | | 0.08429 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 167314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167314 -395.08126 -395.08126 -34.560846 -44.185639 -84.613419 25.116519 -395.08126 0 167400 -395.08132 -395.08132 0.1354979 0.081742386 -0.11724284 0.44199414 -395.08132 0 167500 -395.08132 -395.08132 0.38383809 0.12349519 0.46087486 0.56714423 -395.08132 0 167600 -395.08132 -395.08132 0.34716566 0.22851317 0.25411466 0.55886916 -395.08132 0 167700 -395.08132 -395.08132 0.019005188 0.10437132 0.10539732 -0.15275307 -395.08132 0 167800 -395.08132 -395.08132 0.0007893483 0.064100658 -0.077785568 0.016052956 -395.08132 0 167897 -395.08132 -395.08132 0.006644612 0.039003059 -0.020200521 0.0011312978 -395.08132 0 Loop time of 0.641657 on 1 procs for 583 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081256722 -395.081324312 -395.081324312 Force two-norm initial, final = 0.121657 5.69395e-05 Force max component initial, final = 0.101664 4.68621e-05 Final line search alpha, max atom move = 1 4.68621e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56564 | 0.56564 | 0.56564 | 0.0 | 88.15 Neigh | 0.0059903 | 0.0059903 | 0.0059903 | 0.0 | 0.93 Comm | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.09 Other | | 0.05257 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167897 -395.09456 -395.09456 -86.936399 -78.563252 -125.1086 -57.137339 -395.09456 0 167900 -395.09459 -395.09459 116.66526 95.391685 170.18166 84.422445 -395.09459 0 168000 -395.09481 -395.09481 0.46681711 0.40860131 0.46850211 0.52334791 -395.09481 0 168100 -395.09481 -395.09481 -0.00042149257 -0.0337791 0.030028505 0.0024861175 -395.09481 0 168200 -395.09481 -395.09481 0.0060227206 -0.01632237 0.03038234 0.0040081922 -395.09481 0 168216 -395.09481 -395.09481 0.044983859 0.059444846 0.028328772 0.047177958 -395.09481 0 Loop time of 0.36866 on 1 procs for 319 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094555639 -395.094811617 -395.094811617 Force two-norm initial, final = 0.196627 0.000101963 Force max component initial, final = 0.150311 7.14143e-05 Final line search alpha, max atom move = 1 7.14143e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31951 | 0.31951 | 0.31951 | 0.0 | 86.67 Neigh | 0.0081546 | 0.0081546 | 0.0081546 | 0.0 | 2.21 Comm | 0.0097635 | 0.0097635 | 0.0097635 | 0.0 | 2.65 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.08 Other | | 0.03086 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 168216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168216 -395.11859 -395.11859 -149.09085 -133.64335 -149.25812 -164.37107 -395.11859 0 168300 -395.11935 -395.11935 -0.84717665 -5.5642157 0.38123864 2.6414471 -395.11935 0 168400 -395.11936 -395.11936 -0.93663676 -0.38769549 -1.591023 -0.83119174 -395.11936 0 168500 -395.11936 -395.11936 -0.44327618 -1.3546284 0.08345371 -0.058653814 -395.11936 0 168600 -395.11936 -395.11936 0.015488742 0.024154634 -0.0091362455 0.031447838 -395.11936 0 168700 -395.11936 -395.11936 -0.00029842485 0.0012828883 -0.0015506169 -0.00062754589 -395.11936 0 168800 -395.11936 -395.11936 0.00052152869 0.00082364985 0.00080774142 -6.6805212e-05 -395.11936 0 168900 -395.11936 -395.11936 9.3226336e-07 -3.3569017e-06 -3.7451386e-06 9.8988303e-06 -395.11936 0 169000 -395.11936 -395.11936 -7.5115524e-09 -6.0844468e-09 -1.1276411e-08 -5.1737989e-09 -395.11936 0 169100 -395.11936 -395.11936 1.584027e-09 2.2964981e-09 4.1059034e-09 -1.6503205e-09 -395.11936 0 169131 -395.11936 -395.11936 5.0658505e-09 6.8590963e-09 -1.7500444e-09 1.0088499e-08 -395.11936 0 Loop time of 1.05326 on 1 procs for 915 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 = -395.118585187 -395.119357569 -395.119357569 Force two-norm initial, final = 0.321028 1.56188e-11 Force max component initial, final = 0.197454 1.21174e-11 Final line search alpha, max atom move = 1 1.21174e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 87.50 Neigh | 0.016082 | 0.016082 | 0.016082 | 0.0 | 1.53 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 2.70 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.08603 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169131 -395.15132 -395.15132 -228.35126 -208.04042 -176.42191 -300.59145 -395.15132 0 169200 -395.1531 -395.1531 -6.0343247 1.056499 -14.645901 -4.5135725 -395.1531 0 169300 -395.15313 -395.15313 -0.093887248 -0.12837552 -1.5291766 1.3758904 -395.15313 0 169400 -395.15313 -395.15313 0.33079945 -0.11513762 0.15249943 0.95503655 -395.15313 0 169500 -395.15313 -395.15313 0.0028844746 0.088173863 0.036997266 -0.11651771 -395.15313 0 169600 -395.15313 -395.15313 1.0841786e-05 0.0013892465 0.00040387832 -0.0017605994 -395.15313 0 169700 -395.15313 -395.15313 -1.0192625e-06 -2.8354156e-06 3.6292173e-06 -3.8515894e-06 -395.15313 0 169800 -395.15313 -395.15313 -3.1431369e-07 -3.399486e-07 -2.9807411e-07 -3.0491835e-07 -395.15313 0 169900 -395.15313 -395.15313 7.0709961e-10 -6.5217828e-09 2.7462873e-08 -1.8819791e-08 -395.15313 0 170000 -395.15313 -395.15313 5.4614964e-10 -1.8766192e-10 1.2522684e-09 5.7384241e-10 -395.15313 0 170072 -395.15313 -395.15313 -1.1927809e-09 -1.196417e-09 -2.1466523e-09 -2.3527337e-10 -395.15313 0 Loop time of 1.09718 on 1 procs for 941 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151318345 -395.153127986 -395.153127986 Force two-norm initial, final = 0.501407 3.11285e-12 Force max component initial, final = 0.361002 2.57703e-12 Final line search alpha, max atom move = 1 2.57703e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94064 | 0.94064 | 0.94064 | 0.0 | 85.73 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 3.43 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.11 Other | | 0.08733 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170072 -395.18884 -395.18884 -218.69493 -173.78465 -198.89141 -283.40873 -395.18884 0 170100 -395.19002 -395.19002 -68.247532 -50.874537 -117.10093 -36.767128 -395.19002 0 170200 -395.19014 -395.19014 -0.26058035 0.72145116 -0.11969381 -1.3834984 -395.19014 0 170300 -395.19014 -395.19014 0.68750982 0.95177881 0.39598666 0.71476398 -395.19014 0 170400 -395.19014 -395.19014 -0.24969743 0.33529399 -0.70003253 -0.38435376 -395.19014 0 170500 -395.19014 -395.19014 -0.030950879 0.015435228 -0.066842397 -0.041445469 -395.19014 0 170600 -395.19014 -395.19014 -0.0023664364 -0.0013711436 -0.0045427222 -0.0011854434 -395.19014 0 170700 -395.19014 -395.19014 -4.6329349e-05 -0.00016895671 0.00021349848 -0.00018352982 -395.19014 0 170800 -395.19014 -395.19014 -3.7314123e-09 -4.0320668e-07 1.9555993e-07 1.9645252e-07 -395.19014 0 170900 -395.19014 -395.19014 1.8077522e-08 1.8344288e-08 1.8756305e-08 1.7131975e-08 -395.19014 0 170997 -395.19014 -395.19014 -5.6824269e-10 8.1676338e-10 -1.1380013e-09 -1.3834901e-09 -395.19014 0 Loop time of 1.05202 on 1 procs for 925 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188836145 -395.190143494 -395.190143494 Force two-norm initial, final = 0.476915 2.73941e-12 Force max component initial, final = 0.340241 1.66072e-12 Final line search alpha, max atom move = 1 1.66072e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91582 | 0.91582 | 0.91582 | 0.0 | 87.05 Neigh | 0.023387 | 0.023387 | 0.023387 | 0.0 | 2.22 Comm | 0.028009 | 0.028009 | 0.028009 | 0.0 | 2.66 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.08 Other | | 0.08377 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 170997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170997 -395.21865 -395.21865 -174.78394 -109.80827 -201.95427 -212.58929 -395.21865 0 171000 -395.21879 -395.21879 269.4555 184.84943 347.36851 276.14857 -395.21879 0 171100 -395.21933 -395.21933 -0.70410451 -0.73425408 -0.37746755 -1.0005919 -395.21933 0 171200 -395.21933 -395.21933 -0.61420227 -0.75701221 -1.0270022 -0.058592433 -395.21933 0 171300 -395.21933 -395.21933 -0.54112235 -0.3178535 -0.29130878 -1.0142048 -395.21933 0 171400 -395.21933 -395.21933 0.014552839 0.033084845 0.0042886832 0.0062849874 -395.21933 0 171500 -395.21933 -395.21933 -0.0036766569 0.015045285 0.0098997626 -0.035975018 -395.21933 0 171600 -395.21933 -395.21933 0.0021124479 0.0019538687 0.002035529 0.0023479461 -395.21933 0 171700 -395.21933 -395.21933 1.7594259e-06 -9.1473867e-07 -4.2189823e-07 6.6149146e-06 -395.21933 0 171800 -395.21933 -395.21933 -2.8867344e-08 1.2921413e-08 -3.305073e-08 -6.6472716e-08 -395.21933 0 171893 -395.21933 -395.21933 6.1122254e-09 1.1679708e-08 6.0699063e-09 5.8706228e-10 -395.21933 0 Loop time of 1.01438 on 1 procs for 896 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 = -395.218649239 -395.219327438 -395.219327438 Force two-norm initial, final = 0.383513 1.78885e-11 Force max component initial, final = 0.255142 1.40141e-11 Final line search alpha, max atom move = 1 1.40141e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89053 | 0.89053 | 0.89053 | 0.0 | 87.79 Neigh | 0.015734 | 0.015734 | 0.015734 | 0.0 | 1.55 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 2.62 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.08 Other | | 0.08056 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 171893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171893 -395.23444 -395.23444 -126.12608 -34.535275 -176.55374 -167.28922 -395.23444 0 171900 -395.23475 -395.23475 -16.730088 -19.239028 -14.680119 -16.271117 -395.23475 0 172000 -395.23487 -395.23487 -3.709908 -4.2241202 -4.4933037 -2.4123 -395.23487 0 172100 -395.23487 -395.23487 0.020637076 0.16665084 -0.1194257 0.014686083 -395.23487 0 172200 -395.23487 -395.23487 0.049942805 0.088703599 0.10516469 -0.044039873 -395.23487 0 172300 -395.23487 -395.23487 -0.0038130761 -0.010694306 0.012855392 -0.013600314 -395.23487 0 172400 -395.23487 -395.23487 4.1365506e-06 3.6496641e-05 2.4076571e-05 -4.8163561e-05 -395.23487 0 172500 -395.23487 -395.23487 2.9421999e-06 8.0909305e-06 2.7780764e-06 -2.0424072e-06 -395.23487 0 172600 -395.23487 -395.23487 -4.2424882e-10 -4.2122e-08 -5.068532e-08 9.1534574e-08 -395.23487 0 172700 -395.23487 -395.23487 1.7273672e-10 7.6818583e-10 -8.4407738e-10 5.941017e-10 -395.23487 0 172754 -395.23487 -395.23487 -7.6287433e-10 -9.9464836e-10 -4.7471097e-10 -8.1926367e-10 -395.23487 0 Loop time of 1.08068 on 1 procs for 861 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.234440024 -395.234874637 -395.234874637 Force two-norm initial, final = 0.300671 2.0094e-12 Force max component initial, final = 0.211843 1.19314e-12 Final line search alpha, max atom move = 1 1.19314e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93038 | 0.93038 | 0.93038 | 0.0 | 86.09 Neigh | 0.027872 | 0.027872 | 0.027872 | 0.0 | 2.58 Comm | 0.029552 | 0.029552 | 0.029552 | 0.0 | 2.73 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.09176 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 54 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 : 172754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172754 -395.23548 -395.23548 -40.364145 96.586086 -133.33627 -84.34225 -395.23548 0 172800 -395.23563 -395.23563 -4.8517173 -9.9595539 2.8215038 -7.4171018 -395.23563 0 172900 -395.23564 -395.23564 0.49265482 0.71627961 -0.4268133 1.1884981 -395.23564 0 173000 -395.23564 -395.23564 -1.0315124 -0.85222609 -1.209304 -1.033007 -395.23564 0 173100 -395.23564 -395.23564 -0.47582417 -0.54490113 -0.48518398 -0.39738741 -395.23564 0 173200 -395.23564 -395.23564 0.019794146 0.026891194 0.0064944583 0.025996785 -395.23564 0 173300 -395.23564 -395.23564 9.3186554e-05 -4.372605e-05 0.00013894955 0.00018433617 -395.23564 0 173400 -395.23564 -395.23564 5.1051799e-07 4.9930442e-06 -7.2678727e-07 -2.734703e-06 -395.23564 0 173475 -395.23564 -395.23564 -1.9055392e-08 3.5789939e-08 1.5090588e-08 -1.080467e-07 -395.23564 0 Loop time of 0.906141 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.235484687 -395.235639659 -395.235639659 Force two-norm initial, final = 0.224221 2.97118e-10 Force max component initial, final = 0.159959 1.29623e-10 Final line search alpha, max atom move = 1 1.29623e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78801 | 0.78801 | 0.78801 | 0.0 | 86.96 Neigh | 0.015293 | 0.015293 | 0.015293 | 0.0 | 1.69 Comm | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.70 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.09 Other | | 0.07739 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 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 : 173475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173475 -395.22043 -395.22043 81.963794 264.24032 -90.449692 72.100757 -395.22043 0 173500 -395.2206 -395.2206 -6.0178865 0.07844429 -12.189315 -5.9427887 -395.2206 0 173600 -395.22062 -395.22062 -0.11659876 -0.25886606 0.14681132 -0.23774154 -395.22062 0 173700 -395.22062 -395.22062 -0.22764946 -0.26988894 -0.035018825 -0.37804062 -395.22062 0 173800 -395.22062 -395.22062 -9.0667857e-06 -0.00040835589 0.00077974206 -0.00039858652 -395.22062 0 173900 -395.22062 -395.22062 4.4313385e-06 -1.5642288e-05 1.9955457e-05 8.980847e-06 -395.22062 0 174000 -395.22062 -395.22062 1.6877211e-09 -1.2670828e-09 -4.1150286e-09 1.0445275e-08 -395.22062 0 174100 -395.22062 -395.22062 1.1691917e-08 9.4707514e-09 6.9978222e-09 1.8607178e-08 -395.22062 0 174120 -395.22062 -395.22062 -5.9466683e-10 -4.2750724e-10 -6.0589769e-10 -7.5059557e-10 -395.22062 0 Loop time of 0.804318 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2204311 -395.220618914 -395.220618914 Force two-norm initial, final = 0.347416 1.75494e-12 Force max component initial, final = 0.316979 9.00489e-13 Final line search alpha, max atom move = 1 9.00489e-13 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70668 | 0.70668 | 0.70668 | 0.0 | 87.86 Neigh | 0.0072839 | 0.0072839 | 0.0072839 | 0.0 | 0.91 Comm | 0.021039 | 0.021039 | 0.021039 | 0.0 | 2.62 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Other | | 0.06844 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174120 -395.18798 -395.18798 203.69142 384.65984 -38.889898 265.30432 -395.18798 0 174200 -395.1892 -395.1892 -1.2793836 -0.84470128 -1.5980442 -1.3954054 -395.1892 0 174300 -395.18922 -395.18922 0.17624957 -0.42923504 -0.039572797 0.99755655 -395.18922 0 174400 -395.18922 -395.18922 -1.5752405 -1.8527535 -1.7607876 -1.1121805 -395.18922 0 174500 -395.18922 -395.18922 -0.0025364286 -0.046512279 0.090721493 -0.0518185 -395.18922 0 174600 -395.18922 -395.18922 0.00021996498 0.00099397638 -0.00027657545 -5.7505976e-05 -395.18922 0 174700 -395.18922 -395.18922 2.3993221e-05 3.2604646e-05 9.8547433e-06 2.9520272e-05 -395.18922 0 174800 -395.18922 -395.18922 2.7640646e-09 6.0198144e-09 4.8041025e-08 -4.5768645e-08 -395.18922 0 174900 -395.18922 -395.18922 -3.4871842e-09 -5.4512735e-09 -2.7841363e-09 -2.226143e-09 -395.18922 0 175000 -395.18922 -395.18922 3.6552191e-10 1.1496161e-09 5.504449e-10 -6.0349529e-10 -395.18922 0 175012 -395.18922 -395.18922 -1.7967059e-09 -2.4905258e-09 -1.1084421e-09 -1.7911498e-09 -395.18922 0 Loop time of 1.1607 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187977645 -395.189224958 -395.189224958 Force two-norm initial, final = 0.570675 4.03922e-12 Force max component initial, final = 0.461487 2.98772e-12 Final line search alpha, max atom move = 1 2.98772e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99642 | 0.99642 | 0.99642 | 0.0 | 85.85 Neigh | 0.033685 | 0.033685 | 0.033685 | 0.0 | 2.90 Comm | 0.031896 | 0.031896 | 0.031896 | 0.0 | 2.75 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.08 Other | | 0.0975 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 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 : 175012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175012 -395.14221 -395.14221 283.86219 408.74748 21.224538 421.61454 -395.14221 0 175100 -395.14524 -395.14524 -1.7362962 0.048990789 -2.7644607 -2.4934188 -395.14524 0 175200 -395.1453 -395.1453 0.35003791 0.4077605 0.31681706 0.32553618 -395.1453 0 175300 -395.1453 -395.1453 0.093471941 0.14000828 -0.11396659 0.25437413 -395.1453 0 175400 -395.1453 -395.1453 -0.2646209 -0.056287502 -0.37444851 -0.36312668 -395.1453 0 175500 -395.1453 -395.1453 -0.00036924042 -0.00019419631 -0.0001414232 -0.00077210176 -395.1453 0 175600 -395.1453 -395.1453 -2.5967538e-07 -1.8960987e-06 3.8245482e-06 -2.7074756e-06 -395.1453 0 175700 -395.1453 -395.1453 -9.5166597e-09 -2.1683426e-08 1.9225598e-08 -2.609215e-08 -395.1453 0 175800 -395.1453 -395.1453 -2.7346425e-09 -1.9000756e-08 -2.9783663e-09 1.3775195e-08 -395.1453 0 175829 -395.1453 -395.1453 1.1883123e-09 2.0346009e-09 -4.1577621e-10 1.9461124e-09 -395.1453 0 Loop time of 1.09376 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.142214056 -395.145298413 -395.145298413 Force two-norm initial, final = 0.721806 4.12461e-12 Force max component initial, final = 0.505978 2.44206e-12 Final line search alpha, max atom move = 1 2.44206e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90906 | 0.90906 | 0.90906 | 0.0 | 83.11 Neigh | 0.062378 | 0.062378 | 0.062378 | 0.0 | 5.70 Comm | 0.031637 | 0.031637 | 0.031637 | 0.0 | 2.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.08 Other | | 0.08956 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175829 -395.0903 -395.0903 276.86844 315.64431 56.681616 458.27938 -395.0903 0 175900 -395.09391 -395.09391 -19.473221 -47.486505 -4.0947426 -6.8384155 -395.09391 0 176000 -395.09401 -395.09401 -0.45725112 -4.2675737 6.18434 -3.2885196 -395.09401 0 176100 -395.09401 -395.09401 -0.0010516633 -0.0088791913 0.0019717075 0.003752494 -395.09401 0 176200 -395.09401 -395.09401 6.9788686e-06 -1.1298529e-05 6.0360492e-06 2.6199085e-05 -395.09401 0 176300 -395.09401 -395.09401 -1.1110833e-07 2.6639945e-09 -1.6679643e-07 -1.6919257e-07 -395.09401 0 176380 -395.09401 -395.09401 1.5316645e-09 2.4357133e-10 3.5333347e-09 8.1808753e-10 -395.09401 0 Loop time of 0.745054 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090298502 -395.094010473 -395.094010473 Force two-norm initial, final = 0.693431 5.38087e-12 Force max component initial, final = 0.550233 4.24474e-12 Final line search alpha, max atom move = 1 4.24474e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62495 | 0.62495 | 0.62495 | 0.0 | 83.88 Neigh | 0.036313 | 0.036313 | 0.036313 | 0.0 | 4.87 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 2.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.08 Other | | 0.06184 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176380 -395.03396 -395.03396 178.86391 96.615368 56.249128 383.72723 -395.03396 0 176400 -395.03649 -395.03649 17.43172 38.125218 17.549984 -3.3800424 -395.03649 0 176500 -395.03688 -395.03688 -12.723145 -27.888297 -3.7662553 -6.5148834 -395.03688 0 176600 -395.03688 -395.03688 1.6384319 1.6818481 2.1006903 1.1327573 -395.03688 0 176700 -395.03688 -395.03688 0.45012259 0.36999846 1.0322601 -0.051890763 -395.03688 0 176800 -395.03688 -395.03688 0.052089633 0.057655165 0.042215585 0.056398149 -395.03688 0 176900 -395.03688 -395.03688 -0.0067548521 0.00064675884 -0.014739519 -0.0061717964 -395.03688 0 177000 -395.03688 -395.03688 0.00020598408 0.00030509313 0.00021631183 9.6547275e-05 -395.03688 0 177100 -395.03688 -395.03688 -5.0909339e-07 -2.5965375e-05 2.1626282e-05 2.811813e-06 -395.03688 0 177200 -395.03688 -395.03688 3.789895e-08 2.949309e-08 4.8278212e-08 3.5925549e-08 -395.03688 0 177207 -395.03688 -395.03688 1.4020164e-09 -2.7185161e-08 -3.0501317e-09 3.4441342e-08 -395.03688 0 Loop time of 1.08139 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033956873 -395.036882685 -395.036882685 Force two-norm initial, final = 0.504552 5.33847e-11 Force max component initial, final = 0.460936 4.13686e-11 Final line search alpha, max atom move = 1 4.13686e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91914 | 0.91914 | 0.91914 | 0.0 | 85.00 Neigh | 0.039116 | 0.039116 | 0.039116 | 0.0 | 3.62 Comm | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.80 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.09173 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 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 : 177207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177207 -394.97311 -394.97311 96.760846 -131.29863 69.058986 352.52218 -394.97311 0 177300 -394.97615 -394.97615 -1.7588557 -0.17067686 -6.6003511 1.494461 -394.97615 0 177400 -394.97618 -394.97618 0.47654502 -0.79540341 1.2402129 0.98482555 -394.97618 0 177500 -394.97618 -394.97618 0.28952337 0.80305691 0.14787135 -0.082358148 -394.97618 0 177600 -394.97618 -394.97618 -0.083261017 -0.16899772 -0.062186982 -0.018598347 -394.97618 0 177700 -394.97618 -394.97618 -0.00015498748 -0.00028280411 5.4143367e-05 -0.00023630169 -394.97618 0 177800 -394.97618 -394.97618 5.8572162e-08 8.5948009e-07 1.0074511e-07 -7.8450872e-07 -394.97618 0 177900 -394.97618 -394.97618 3.0387671e-09 -5.9596891e-09 1.9456649e-08 -4.3806583e-09 -394.97618 0 178000 -394.97618 -394.97618 -6.1153557e-09 -1.1707486e-08 -8.3943136e-09 1.7557329e-09 -394.97618 0 178047 -394.97618 -394.97618 -1.1481044e-09 7.0475691e-10 -1.6309726e-09 -2.5180975e-09 -394.97618 0 Loop time of 1.14475 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.973107095 -394.976183521 -394.976183521 Force two-norm initial, final = 0.484691 3.81067e-12 Force max component initial, final = 0.423595 3.02516e-12 Final line search alpha, max atom move = 1 3.02516e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97141 | 0.97141 | 0.97141 | 0.0 | 84.86 Neigh | 0.042978 | 0.042978 | 0.042978 | 0.0 | 3.75 Comm | 0.032132 | 0.032132 | 0.032132 | 0.0 | 2.81 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.08 Other | | 0.09709 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178047 -394.91283 -394.91283 64.206292 -230.95136 80.348344 343.2219 -394.91283 0 178100 -394.91598 -394.91598 3.9410478 10.024511 6.9001457 -5.1015134 -394.91598 0 178200 -394.91608 -394.91608 2.2755093 9.2779303 6.4868829 -8.9382853 -394.91608 0 178300 -394.91608 -394.91608 -0.4088338 -0.97340189 0.31097296 -0.56407249 -394.91608 0 178400 -394.91608 -394.91608 0.010612976 -0.027363094 0.040861378 0.018340644 -394.91608 0 178500 -394.91608 -394.91608 0.00019250951 0.00083293809 -0.00081208086 0.00055667129 -394.91608 0 178600 -394.91608 -394.91608 0.00010682533 0.0001084526 0.00012730952 8.4713859e-05 -394.91608 0 178683 -394.91608 -394.91608 -1.7237892e-06 -1.2007895e-06 5.8479658e-08 -4.0290576e-06 -394.91608 0 Loop time of 0.854666 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912834527 -394.916080247 -394.916080247 Force two-norm initial, final = 0.530841 8.35395e-09 Force max component initial, final = 0.412528 4.8415e-09 Final line search alpha, max atom move = 1 4.8415e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7055 | 0.7055 | 0.7055 | 0.0 | 82.55 Neigh | 0.053002 | 0.053002 | 0.053002 | 0.0 | 6.20 Comm | 0.024965 | 0.024965 | 0.024965 | 0.0 | 2.92 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.08 Other | | 0.07034 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178683 -394.85656 -394.85656 73.870326 -158.31353 68.382228 311.54228 -394.85656 0 178700 -394.85894 -394.85894 -12.232848 -39.882486 2.6251207 0.55882063 -394.85894 0 178800 -394.85931 -394.85931 -1.292606 -0.69995455 -1.7126757 -1.4651878 -394.85931 0 178900 -394.85933 -394.85933 1.5926728 1.8456245 1.0910318 1.8413621 -394.85933 0 179000 -394.85933 -394.85933 -0.017978473 0.10933991 0.022532121 -0.18580745 -394.85933 0 179100 -394.85933 -394.85933 -0.0019986221 -0.0035002117 -0.0029978647 0.00050221008 -394.85933 0 179200 -394.85933 -394.85933 -6.2854617e-07 8.1925468e-07 -2.0964018e-06 -6.0849139e-07 -394.85933 0 179300 -394.85933 -394.85933 -7.7395666e-09 -6.0522751e-08 3.9649331e-08 -2.3452801e-09 -394.85933 0 179400 -394.85933 -394.85933 1.4868105e-08 -1.8021671e-09 2.8925686e-08 1.7480798e-08 -394.85933 0 179427 -394.85933 -394.85933 1.1147008e-09 2.8099397e-09 -1.4790361e-10 6.8206613e-10 -394.85933 0 Loop time of 1.00508 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856555428 -394.859326755 -394.859326755 Force two-norm initial, final = 0.454108 4.21174e-12 Force max component initial, final = 0.374537 3.37996e-12 Final line search alpha, max atom move = 1 3.37996e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85161 | 0.85161 | 0.85161 | 0.0 | 84.73 Neigh | 0.038482 | 0.038482 | 0.038482 | 0.0 | 3.83 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.08559 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 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 : 179427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179427 -394.80605 -394.80605 103.45556 -69.847239 58.885519 321.3284 -394.80605 0 179500 -394.80876 -394.80876 -20.272428 -30.051595 8.6955843 -39.461272 -394.80876 0 179600 -394.80881 -394.80881 5.7656392 4.3251416 5.8277826 7.1439932 -394.80881 0 179700 -394.80881 -394.80881 -0.30782735 -0.16979739 -1.1018643 0.34817963 -394.80881 0 179800 -394.80881 -394.80881 0.0049625806 0.010259341 0.00095395172 0.0036744497 -394.80881 0 179900 -394.80881 -394.80881 2.0764653e-05 3.9238576e-05 1.0125586e-05 1.2929797e-05 -394.80881 0 180000 -394.80881 -394.80881 4.6589678e-08 4.2705319e-08 4.885911e-08 4.8204606e-08 -394.80881 0 180100 -394.80881 -394.80881 2.1948562e-09 2.3266605e-09 8.322139e-09 -4.0642309e-09 -394.80881 0 180113 -394.80881 -394.80881 -4.3385256e-09 -8.8150858e-09 -4.3950902e-09 1.9459909e-10 -394.80881 0 Loop time of 0.885659 on 1 procs for 686 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806054647 -394.808807731 -394.808807731 Force two-norm initial, final = 0.429233 1.22084e-11 Force max component initial, final = 0.386389 1.06048e-11 Final line search alpha, max atom move = 1 1.06048e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75391 | 0.75391 | 0.75391 | 0.0 | 85.12 Neigh | 0.032153 | 0.032153 | 0.032153 | 0.0 | 3.63 Comm | 0.024566 | 0.024566 | 0.024566 | 0.0 | 2.77 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.08 Other | | 0.07414 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 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 : 180113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180113 -394.76364 -394.76364 126.61771 -12.198471 48.703437 343.34816 -394.76364 0 180200 -394.76636 -394.76636 0.35601825 1.6539067 -4.2681106 3.6822587 -394.76636 0 180300 -394.76639 -394.76639 -0.25880071 -0.29744309 -0.85331112 0.37435209 -394.76639 0 180400 -394.76639 -394.76639 0.4504331 0.77639383 0.06435303 0.51055244 -394.76639 0 180500 -394.76639 -394.76639 -0.0002585508 -0.00067844133 3.0476271e-05 -0.00012768735 -394.76639 0 180600 -394.76639 -394.76639 -5.6843283e-06 -7.2767714e-06 -3.8849985e-06 -5.8912151e-06 -394.76639 0 180700 -394.76639 -394.76639 4.4633004e-08 3.794715e-08 4.3758104e-08 5.2193757e-08 -394.76639 0 180779 -394.76639 -394.76639 -2.4515311e-09 -1.7873113e-09 -3.5894314e-09 -1.9778506e-09 -394.76639 0 Loop time of 0.855397 on 1 procs for 666 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.76364397 -394.766390136 -394.766390136 Force two-norm initial, final = 0.442949 6.11205e-12 Force max component initial, final = 0.412976 4.31827e-12 Final line search alpha, max atom move = 1 4.31827e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71228 | 0.71228 | 0.71228 | 0.0 | 83.27 Neigh | 0.048173 | 0.048173 | 0.048173 | 0.0 | 5.63 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.88 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.0695 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 86 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 : 180779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180779 -394.7304 -394.7304 140.26711 24.964096 34.028767 361.80846 -394.7304 0 180800 -394.73263 -394.73263 -9.6938132 -17.279635 -12.91684 1.1150347 -394.73263 0 180900 -394.73295 -394.73295 -6.1392585 -14.213865 1.1446266 -5.3485368 -394.73295 0 181000 -394.73296 -394.73296 -0.093201007 0.63261924 -0.79467645 -0.11754581 -394.73296 0 181100 -394.73296 -394.73296 -0.4380633 -0.54688483 -0.35006215 -0.4172429 -394.73296 0 181200 -394.73296 -394.73296 0.0044431359 0.074963318 0.11521713 -0.17685104 -394.73296 0 181300 -394.73296 -394.73296 -0.038606668 -0.077402001 -0.016090707 -0.022327296 -394.73296 0 181400 -394.73296 -394.73296 0.02452245 0.069979722 0.0270665 -0.023478873 -394.73296 0 181500 -394.73296 -394.73296 -0.00052294337 -0.00058634663 -0.00023524674 -0.00074723675 -394.73296 0 181560 -394.73296 -394.73296 7.1520867e-08 -1.3325359e-06 1.4600185e-06 8.7079966e-08 -394.73296 0 Loop time of 1.05338 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 = linesearch alpha is zero Energy initial, next-to-last, final = -394.730400881 -394.73295651 -394.73295651 Force two-norm initial, final = 0.459672 6.45694e-09 Force max component initial, final = 0.435308 1.75711e-09 Final line search alpha, max atom move = 0.5 8.78557e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87537 | 0.87537 | 0.87537 | 0.0 | 83.10 Neigh | 0.058729 | 0.058729 | 0.058729 | 0.0 | 5.58 Comm | 0.030653 | 0.030653 | 0.030653 | 0.0 | 2.91 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.08756 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181560 -394.70646 -394.70646 139.76654 45.300395 14.515658 359.48356 -394.70646 0 181600 -394.70844 -394.70844 -5.5518695 28.590835 -36.217443 -9.0290003 -394.70844 0 181700 -394.70855 -394.70855 3.7387629 7.4002346 0.85169399 2.9643601 -394.70855 0 181800 -394.70855 -394.70855 0.11800108 1.4662541 -1.1518244 0.039573471 -394.70855 0 181900 -394.70855 -394.70855 -0.01415386 -0.01199024 -0.015150613 -0.015320727 -394.70855 0 181964 -394.70855 -394.70855 -0.00037131602 -0.00048463103 -0.00039903278 -0.00023028425 -394.70855 0 Loop time of 0.570161 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.706463746 -394.708554636 -394.708554636 Force two-norm initial, final = 0.452754 8.66942e-07 Force max component initial, final = 0.432643 5.83443e-07 Final line search alpha, max atom move = 1 5.83443e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46333 | 0.46333 | 0.46333 | 0.0 | 81.26 Neigh | 0.041469 | 0.041469 | 0.041469 | 0.0 | 7.27 Comm | 0.017137 | 0.017137 | 0.017137 | 0.0 | 3.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.09 Other | | 0.04765 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 72 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 : 181964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181964 -394.69092 -394.69092 120.03388 48.75172 -6.5468121 317.89674 -394.69092 0 182000 -394.69221 -394.69221 -23.841267 -26.549244 -25.818299 -19.156259 -394.69221 0 182100 -394.69231 -394.69231 -2.782755 -7.7184699 1.1269097 -1.7567047 -394.69231 0 182200 -394.69231 -394.69231 -0.042227491 -0.031211364 -0.065048623 -0.030422488 -394.69231 0 182300 -394.69231 -394.69231 0.0041927859 -0.001669391 0.0099319767 0.0043157718 -394.69231 0 182400 -394.69231 -394.69231 -0.00025627391 -0.00050541219 -6.5435354e-05 -0.00019797418 -394.69231 0 182500 -394.69231 -394.69231 1.1707704e-08 3.1269525e-08 3.5654221e-08 -3.1800634e-08 -394.69231 0 182579 -394.69231 -394.69231 -3.5058632e-09 6.1730558e-09 -1.1099297e-08 -5.5913482e-09 -394.69231 0 Loop time of 0.786349 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.69091825 -394.692314238 -394.692314238 Force two-norm initial, final = 0.398713 2.67323e-11 Force max component initial, final = 0.382705 1.33662e-11 Final line search alpha, max atom move = 1 1.33662e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66354 | 0.66354 | 0.66354 | 0.0 | 84.38 Neigh | 0.034132 | 0.034132 | 0.034132 | 0.0 | 4.34 Comm | 0.022502 | 0.022502 | 0.022502 | 0.0 | 2.86 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.09 Other | | 0.06535 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 64 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 : 182579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182579 -394.68187 -394.68187 87.399833 45.829109 -21.640893 238.01128 -394.68187 0 182600 -394.68247 -394.68247 -19.575477 -15.521277 -32.343032 -10.862123 -394.68247 0 182700 -394.68257 -394.68257 -5.9939351 -3.9416047 -7.3366388 -6.7035617 -394.68257 0 182800 -394.68257 -394.68257 -0.033444918 0.17476955 0.025874421 -0.30097873 -394.68257 0 182900 -394.68257 -394.68257 0.00034819041 -0.007637793 -0.00019135126 0.0088737155 -394.68257 0 183000 -394.68257 -394.68257 0.00032425048 0.00050345829 0.00012127708 0.00034801607 -394.68257 0 183028 -394.68257 -394.68257 6.6799349e-06 -1.0661381e-05 -1.5726561e-05 4.6427747e-05 -394.68257 0 Loop time of 0.593598 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681865896 -394.682571866 -394.682571866 Force two-norm initial, final = 0.300268 6.10352e-08 Force max component initial, final = 0.286602 5.59025e-08 Final line search alpha, max atom move = 1 5.59025e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48943 | 0.48943 | 0.48943 | 0.0 | 82.45 Neigh | 0.037385 | 0.037385 | 0.037385 | 0.0 | 6.30 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 2.92 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.04887 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 63 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 : 183028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183028 -394.67737 -394.67737 49.344958 39.637946 -28.734707 137.13164 -394.67737 0 183100 -394.67759 -394.67759 -6.5351049 -11.932038 -3.0733217 -4.5999552 -394.67759 0 183200 -394.67759 -394.67759 0.17792387 0.17491887 0.11941816 0.23943457 -394.67759 0 183300 -394.67759 -394.67759 0.097630881 -0.023523641 0.21103757 0.10537871 -394.67759 0 183400 -394.67759 -394.67759 -0.021312358 -0.8021458 0.06489477 0.67331395 -394.67759 0 183500 -394.67759 -394.67759 0.017959958 0.020402307 0.029234287 0.0042432791 -394.67759 0 183600 -394.67759 -394.67759 -0.00021118568 -0.0014048046 0.00010299435 0.00066825319 -394.67759 0 183700 -394.67759 -394.67759 2.540248e-06 -1.1542728e-05 2.9318784e-05 -1.0155312e-05 -394.67759 0 183800 -394.67759 -394.67759 -2.9118129e-08 -3.7992271e-08 -3.8433575e-08 -1.0928541e-08 -394.67759 0 183832 -394.67759 -394.67759 -6.2011434e-11 3.9104237e-09 1.1304854e-08 -1.5401312e-08 -394.67759 0 Loop time of 1.02641 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677367212 -394.677592768 -394.677592768 Force two-norm initial, final = 0.179001 2.75538e-11 Force max component initial, final = 0.165155 1.85479e-11 Final line search alpha, max atom move = 1 1.85479e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88168 | 0.88168 | 0.88168 | 0.0 | 85.90 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 2.51 Comm | 0.028593 | 0.028593 | 0.028593 | 0.0 | 2.79 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.08 Other | | 0.08931 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 40 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 : 183832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183832 -394.67646 -394.67646 11.669552 33.81493 -29.795125 30.988853 -394.67646 0 183900 -394.67648 -394.67648 0.2259149 0.12372679 0.32086443 0.23315347 -394.67648 0 184000 -394.67648 -394.67648 0.66538725 0.95937696 0.81501166 0.22177314 -394.67648 0 184100 -394.67648 -394.67648 0.55385869 0.8465849 1.0772001 -0.26220895 -394.67648 0 184200 -394.67648 -394.67648 0.01662666 -0.018381859 0.038731138 0.029530702 -394.67648 0 184300 -394.67648 -394.67648 -0.20227988 -0.4104059 -0.20729363 0.010859894 -394.67648 0 184400 -394.67648 -394.67648 -0.036961356 0.013203128 -0.040157951 -0.083929246 -394.67648 0 184480 -394.67648 -394.67648 -0.035777994 -0.032856982 -0.091710233 0.017233232 -394.67648 0 Loop time of 0.798528 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676457752 -394.676479968 -394.676479968 Force two-norm initial, final = 0.0666458 0.000134091 Force max component initial, final = 0.0407289 0.00011047 Final line search alpha, max atom move = 1 0.00011047 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70088 | 0.70088 | 0.70088 | 0.0 | 87.77 Neigh | 0.0051579 | 0.0051579 | 0.0051579 | 0.0 | 0.65 Comm | 0.021475 | 0.021475 | 0.021475 | 0.0 | 2.69 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.08 Other | | 0.07023 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 184480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184480 -394.6792 -394.6792 -25.579118 28.046794 -28.837671 -75.946477 -394.6792 0 184500 -394.67928 -394.67928 -4.5275876 -1.0446681 0.14127468 -12.679369 -394.67928 0 184600 -394.6793 -394.6793 0.46607542 0.8214411 0.69344744 -0.11666228 -394.6793 0 184700 -394.6793 -394.6793 0.024818815 -0.11228934 -0.031209454 0.21795523 -394.6793 0 184800 -394.6793 -394.6793 -0.012280489 -0.087973384 -0.10238543 0.15351735 -394.6793 0 184900 -394.6793 -394.6793 0.0093778135 0.014493739 -0.0016104024 0.015250104 -394.6793 0 185000 -394.6793 -394.6793 9.9608648e-05 0.00010348116 0.00013792949 5.741529e-05 -394.6793 0 185093 -394.6793 -394.6793 -7.369704e-08 4.348629e-07 2.2806105e-07 -8.8401508e-07 -394.6793 0 Loop time of 0.780899 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679199643 -394.679298173 -394.679298173 Force two-norm initial, final = 0.106255 5.73672e-09 Force max component initial, final = 0.0914767 1.30879e-09 Final line search alpha, max atom move = 1 1.30879e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67262 | 0.67262 | 0.67262 | 0.0 | 86.13 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.13 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06897 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185093 -394.68655 -394.68655 -65.394377 17.606827 -30.229634 -183.56032 -394.68655 0 185100 -394.68685 -394.68685 -22.003066 -23.756448 -26.361593 -15.891157 -394.68685 0 185200 -394.68702 -394.68702 -1.4164519 -1.8849883 -0.94817063 -1.4161968 -394.68702 0 185300 -394.68703 -394.68703 -0.024150117 0.51220788 0.67952085 -1.2641791 -394.68703 0 185400 -394.68703 -394.68703 0.26227808 -0.018156767 0.4925609 0.31243011 -394.68703 0 185500 -394.68703 -394.68703 0.29415774 0.32032104 0.16156431 0.40058786 -394.68703 0 185600 -394.68703 -394.68703 -0.0033038287 -0.01218605 0.010415794 -0.0081412304 -394.68703 0 185700 -394.68703 -394.68703 -8.5607259e-05 -0.00011152088 -8.6004559e-05 -5.9296335e-05 -394.68703 0 185800 -394.68703 -394.68703 -1.627631e-07 -2.0189367e-07 5.3308635e-09 -2.9172648e-07 -394.68703 0 185900 -394.68703 -394.68703 6.1245842e-08 5.8346019e-08 4.2887974e-08 8.2503532e-08 -394.68703 0 185990 -394.68703 -394.68703 1.2966151e-09 1.0878144e-09 2.2999957e-09 5.0203537e-10 -394.68703 0 Loop time of 1.53997 on 1 procs for 897 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686551484 -394.687025645 -394.687025645 Force two-norm initial, final = 0.23081 3.27487e-12 Force max component initial, final = 0.221084 2.76981e-12 Final line search alpha, max atom move = 1 2.76981e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 84.87 Neigh | 0.040457 | 0.040457 | 0.040457 | 0.0 | 2.63 Comm | 0.054127 | 0.054127 | 0.054127 | 0.0 | 3.51 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.07 Other | | 0.1371 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185990 -394.70057 -394.70057 -106.51807 2.3485578 -36.117287 -285.78547 -394.70057 0 186000 -394.70144 -394.70144 -32.134362 -150.57021 30.506803 23.660324 -394.70144 0 186100 -394.70173 -394.70173 1.9845765 1.8122389 2.4363053 1.7051852 -394.70173 0 186200 -394.70173 -394.70173 0.99893701 1.0139193 2.1815302 -0.19863849 -394.70173 0 186300 -394.70173 -394.70173 0.46883226 1.1888467 0.21694983 0.00070024663 -394.70173 0 186400 -394.70173 -394.70173 0.013453196 0.49309999 -0.24905506 -0.20368535 -394.70173 0 186500 -394.70173 -394.70173 -0.007599421 -0.011679912 -0.032446687 0.021328335 -394.70173 0 186600 -394.70173 -394.70173 0.033826497 0.035466412 0.022377603 0.043635476 -394.70173 0 186700 -394.70173 -394.70173 -0.0067825167 0.0067981179 -0.023460095 -0.0036855731 -394.70173 0 186800 -394.70173 -394.70173 -1.5645025e-05 -1.6506934e-05 -1.5570978e-05 -1.4857163e-05 -394.70173 0 186900 -394.70173 -394.70173 9.6765854e-08 3.2833287e-07 -2.2288241e-07 1.848471e-07 -394.70173 0 187000 -394.70173 -394.70173 1.366942e-09 2.5801683e-09 3.4328827e-10 1.1773695e-09 -394.70173 0 187100 -394.70173 -394.70173 -8.3297241e-10 9.0582632e-11 -1.3400239e-09 -1.2494759e-09 -394.70173 0 187200 -394.70173 -394.70173 8.6556417e-10 3.8618592e-09 -3.3692903e-09 2.1041236e-09 -394.70173 0 187221 -394.70173 -394.70173 4.552933e-10 1.527585e-09 -8.7157332e-10 7.098682e-10 -394.70173 0 Loop time of 2.0999 on 1 procs for 1231 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.700571228 -394.701734242 -394.701734242 Force two-norm initial, final = 0.355798 2.44909e-12 Force max component initial, final = 0.34416 1.83907e-12 Final line search alpha, max atom move = 1 1.83907e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8149 | 1.8149 | 1.8149 | 0.0 | 86.43 Neigh | 0.045213 | 0.045213 | 0.045213 | 0.0 | 2.15 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 2.86 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.07 Other | | 0.178 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187221 -394.72403 -394.72403 -150.09063 -22.330935 -49.01609 -378.92485 -394.72403 0 187300 -394.72611 -394.72611 -65.077075 -88.607015 -64.779235 -41.844975 -394.72611 0 187400 -394.72615 -394.72615 -0.0059251565 -0.063947596 0.011174688 0.034997439 -394.72615 0 187500 -394.72616 -394.72616 1.5201774 1.6040259 1.4502474 1.5062589 -394.72616 0 187600 -394.72616 -394.72616 0.00037182712 -0.0026073006 0.011157543 -0.0074347607 -394.72616 0 187700 -394.72616 -394.72616 -2.5950037e-05 1.1616157e-05 -8.1157191e-05 -8.3090774e-06 -394.72616 0 187800 -394.72616 -394.72616 -3.8466445e-10 1.6860254e-08 -1.3070857e-08 -4.9433899e-09 -394.72616 0 187855 -394.72616 -394.72616 -7.4528874e-09 -1.0342386e-08 -5.7741636e-09 -6.2421129e-09 -394.72616 0 Loop time of 1.10636 on 1 procs for 634 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724029209 -394.726155156 -394.726155156 Force two-norm initial, final = 0.47308 1.65745e-11 Force max component initial, final = 0.456219 1.24474e-11 Final line search alpha, max atom move = 1 1.24474e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92283 | 0.92283 | 0.92283 | 0.0 | 83.41 Neigh | 0.051795 | 0.051795 | 0.051795 | 0.0 | 4.68 Comm | 0.042261 | 0.042261 | 0.042261 | 0.0 | 3.82 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.07 Other | | 0.08857 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187855 -394.75986 -394.75986 -187.5667 -40.18881 -65.430993 -457.08031 -394.75986 0 187900 -394.76281 -394.76281 20.995095 -29.931778 60.542579 32.374483 -394.76281 0 188000 -394.763 -394.763 -10.492853 -15.005777 -7.2724308 -9.2003518 -394.763 0 188100 -394.76302 -394.76302 -0.99878525 -1.2984389 -1.0448099 -0.65310695 -394.76302 0 188200 -394.76302 -394.76302 -0.29403917 -0.21494267 -0.41015979 -0.25701504 -394.76302 0 188300 -394.76302 -394.76302 0.0036199584 0.013109409 0.0030158651 -0.0052653986 -394.76302 0 188400 -394.76302 -394.76302 -9.1138182e-07 5.2902889e-05 -2.4645767e-05 -3.0991267e-05 -394.76302 0 188500 -394.76302 -394.76302 -1.5741057e-06 6.6593272e-07 -5.0114333e-06 -3.7681645e-07 -394.76302 0 188600 -394.76302 -394.76302 6.0887915e-07 7.6610101e-07 4.6169677e-07 5.9883967e-07 -394.76302 0 188689 -394.76302 -394.76302 -2.7675005e-10 -9.2539935e-10 -1.1294483e-09 1.2245975e-09 -394.76302 0 Loop time of 1.33646 on 1 procs for 834 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.759861947 -394.763016272 -394.763016272 Force two-norm initial, final = 0.573388 2.97629e-12 Force max component initial, final = 0.550139 1.47403e-12 Final line search alpha, max atom move = 1 1.47403e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 81.55 Neigh | 0.088497 | 0.088497 | 0.088497 | 0.0 | 6.62 Comm | 0.056035 | 0.056035 | 0.056035 | 0.0 | 4.19 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.101 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 Neighbor list builds = 112 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 : 188689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188689 -394.81025 -394.81025 -206.14198 -34.491492 -78.255875 -505.67856 -394.81025 0 188700 -394.81332 -394.81332 -57.170216 -88.470921 -71.738895 -11.300833 -394.81332 0 188800 -394.81407 -394.81407 -0.99223045 -3.1485318 0.1531931 0.01864733 -394.81407 0 188900 -394.81411 -394.81411 -0.10322043 -0.35789675 0.32249641 -0.27426096 -394.81411 0 189000 -394.81411 -394.81411 0.0056246109 0.041928942 -0.051111107 0.026055998 -394.81411 0 189100 -394.81411 -394.81411 -0.0034015549 -0.0031002635 -0.0034439295 -0.0036604717 -394.81411 0 189200 -394.81411 -394.81411 -4.9335903e-05 -9.382906e-05 -4.6411069e-06 -4.9537541e-05 -394.81411 0 189240 -394.81411 -394.81411 -1.3999763e-06 -1.0131296e-06 -1.67218e-06 -1.5146192e-06 -394.81411 0 Loop time of 0.65408 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.81025311 -394.814109875 -394.814109875 Force two-norm initial, final = 0.635366 3.68467e-09 Force max component initial, final = 0.608392 2.01095e-09 Final line search alpha, max atom move = 1 2.01095e-09 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 82.20 Neigh | 0.044772 | 0.044772 | 0.044772 | 0.0 | 6.85 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.96 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.05164 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189240 -394.87518 -394.87518 -198.79168 4.001951 -83.490047 -516.88694 -394.87518 0 189300 -394.87906 -394.87906 -0.82154016 2.9491596 -3.7072074 -1.7065727 -394.87906 0 189400 -394.8792 -394.8792 -1.627678 -0.60085026 -8.2392948 3.9571111 -394.8792 0 189500 -394.87921 -394.87921 0.18372545 0.87004485 0.0061683784 -0.32503688 -394.87921 0 189600 -394.87921 -394.87921 -0.38782342 -2.1137075 0.48640811 0.46382907 -394.87921 0 189700 -394.87921 -394.87921 -0.00026274452 -0.0076487281 -0.0052409965 0.012101491 -394.87921 0 189800 -394.87921 -394.87921 -0.0078004666 -0.0070880873 -0.0088355363 -0.0074777762 -394.87921 0 189900 -394.87921 -394.87921 -1.9735934e-06 8.2598093e-05 -5.8790907e-05 -2.9727966e-05 -394.87921 0 190000 -394.87921 -394.87921 1.8660743e-09 8.4316728e-09 -9.5894779e-10 -1.8745021e-09 -394.87921 0 190095 -394.87921 -394.87921 9.7857296e-09 1.3260224e-08 -3.5071548e-09 1.960412e-08 -394.87921 0 Loop time of 0.978282 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.875180597 -394.879208243 -394.879208243 Force two-norm initial, final = 0.650037 2.99667e-11 Force max component initial, final = 0.621619 2.35791e-11 Final line search alpha, max atom move = 1 2.35791e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83012 | 0.83012 | 0.83012 | 0.0 | 84.85 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 3.93 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 2.86 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.10 Other | | 0.08069 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 70 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 : 190095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190095 -394.95199 -394.95199 -170.0015 81.335363 -85.78887 -505.55101 -394.95199 0 190100 -394.95441 -394.95441 -365.9374 -628.56855 23.299445 -492.54309 -394.95441 0 190200 -394.95587 -394.95587 -8.0067124 -3.960401 -23.596017 3.5362806 -394.95587 0 190300 -394.9559 -394.9559 0.52453295 -0.6678058 1.1468105 1.0945942 -394.9559 0 190400 -394.9559 -394.9559 0.2283314 0.32705248 0.56018347 -0.20224174 -394.9559 0 190500 -394.9559 -394.9559 0.13772899 0.13468332 -0.032658704 0.31116236 -394.9559 0 190600 -394.9559 -394.9559 0.0065903271 0.068325973 -0.0053379539 -0.043217037 -394.9559 0 190700 -394.9559 -394.9559 -0.016027333 -0.0063990535 0.010375112 -0.052058058 -394.9559 0 190800 -394.9559 -394.9559 0.00045597914 0.00025812731 0.00078149824 0.00032831188 -394.9559 0 190900 -394.9559 -394.9559 2.9706062e-07 -1.9808056e-06 -1.9128229e-06 4.7848104e-06 -394.9559 0 191000 -394.9559 -394.9559 -3.9950489e-08 1.8409569e-08 -4.8299841e-08 -8.9961194e-08 -394.9559 0 191100 -394.9559 -394.9559 -3.1390291e-10 -1.4321577e-09 -5.3309932e-11 5.4375894e-10 -394.9559 0 191106 -394.9559 -394.9559 -1.1060458e-09 -1.9783008e-09 -1.4511648e-09 1.1132821e-10 -394.9559 0 Loop time of 1.32085 on 1 procs for 1011 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.951985044 -394.955902174 -394.955902174 Force two-norm initial, final = 0.645321 3.44927e-12 Force max component initial, final = 0.607756 2.37694e-12 Final line search alpha, max atom move = 1 2.37694e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 85.11 Neigh | 0.065408 | 0.065408 | 0.065408 | 0.0 | 4.95 Comm | 0.034381 | 0.034381 | 0.034381 | 0.0 | 2.60 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.07 Other | | 0.09567 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 127 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191106 -395.03609 -395.03609 -136.31705 186.55585 -93.748599 -501.7584 -395.03609 0 191200 -395.04007 -395.04007 -7.1470402 -24.326732 -8.6590053 11.544617 -395.04007 0 191300 -395.04012 -395.04012 -0.38710359 -0.24409644 -1.6875089 0.77029453 -395.04012 0 191400 -395.04012 -395.04012 -0.2003718 -0.32912231 0.012816735 -0.28480984 -395.04012 0 191500 -395.04012 -395.04012 0.00047340564 0.0018845016 -0.0017806915 0.0013164068 -395.04012 0 191600 -395.04012 -395.04012 4.3124552e-05 6.9883067e-05 4.3150811e-05 1.6339778e-05 -395.04012 0 191700 -395.04012 -395.04012 1.1950229e-06 -1.6493032e-06 1.5950828e-06 3.6392891e-06 -395.04012 0 191800 -395.04012 -395.04012 1.161838e-07 1.4087345e-07 1.5849638e-07 4.9181566e-08 -395.04012 0 191847 -395.04012 -395.04012 -3.6374844e-09 -6.9185034e-09 -3.1155921e-09 -8.7835767e-10 -395.04012 0 Loop time of 1.30502 on 1 procs for 741 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036086506 -395.040121409 -395.040121409 Force two-norm initial, final = 0.67421 1.00986e-11 Force max component initial, final = 0.603007 8.30913e-12 Final line search alpha, max atom move = 1 8.30913e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 82.39 Neigh | 0.088605 | 0.088605 | 0.088605 | 0.0 | 6.79 Comm | 0.0281 | 0.0281 | 0.0281 | 0.0 | 2.15 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.06 Other | | 0.1122 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191847 -395.12316 -395.12316 -143.20773 163.29296 -92.715856 -500.20029 -395.12316 0 191900 -395.12681 -395.12681 9.2775028 32.21938 -26.220747 21.833876 -395.12681 0 192000 -395.12692 -395.12692 -0.3157401 0.48623576 -4.1271225 2.6936665 -395.12692 0 192100 -395.12692 -395.12692 0.17778415 -0.19011322 0.22591232 0.49755334 -395.12692 0 192200 -395.12692 -395.12692 0.0040830363 -0.11344363 0.047043869 0.078648873 -395.12692 0 192300 -395.12692 -395.12692 0.00012191062 0.00020455792 0.00016934553 -8.1715872e-06 -395.12692 0 192400 -395.12692 -395.12692 1.1959732e-05 1.5392185e-05 1.05815e-05 9.9055118e-06 -395.12692 0 192500 -395.12692 -395.12692 -1.4992466e-08 -1.4560064e-07 5.1218864e-08 4.9404378e-08 -395.12692 0 192584 -395.12692 -395.12692 3.0673414e-09 4.6495185e-09 3.0132152e-09 1.5392905e-09 -395.12692 0 Loop time of 1.07715 on 1 procs for 737 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123157071 -395.126921619 -395.126921619 Force two-norm initial, final = 0.663811 8.82686e-12 Force max component initial, final = 0.600985 5.58295e-12 Final line search alpha, max atom move = 1 5.58295e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86285 | 0.86285 | 0.86285 | 0.0 | 80.10 Neigh | 0.10515 | 0.10515 | 0.10515 | 0.0 | 9.76 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 2.45 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.08184 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23927 ave 23927 max 23927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23927 Ave neighs/atom = 206.267 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 : 192584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192584 -395.20708 -395.20708 -191.56458 -19.642964 -77.722889 -477.32789 -395.20708 0 192600 -395.20982 -395.20982 -37.474202 -46.088711 -49.829503 -16.504394 -395.20982 0 192700 -395.21026 -395.21026 -5.4803021 -5.6392996 -10.702861 -0.098745848 -395.21026 0 192800 -395.21027 -395.21027 1.426505 1.4447248 1.7887934 1.0459968 -395.21027 0 192900 -395.21027 -395.21027 -0.098200042 -0.37286752 -0.029908687 0.10817608 -395.21027 0 193000 -395.21027 -395.21027 0.028185628 -0.029268453 0.043368774 0.070456561 -395.21027 0 Loop time of 0.552576 on 1 procs for 416 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.207082263 -395.210270655 -395.210270655 Force two-norm initial, final = 0.603327 0.000107868 Force max component initial, final = 0.573381 8.46498e-05 Final line search alpha, max atom move = 1 8.46498e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44672 | 0.44672 | 0.44672 | 0.0 | 80.84 Neigh | 0.046397 | 0.046397 | 0.046397 | 0.0 | 8.40 Comm | 0.01638 | 0.01638 | 0.01638 | 0.0 | 2.96 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.08 Other | | 0.04258 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 91 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 : 193000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193000 -395.28285 -395.28285 -277.4616 -242.30146 -80.007655 -510.07569 -395.28285 0 193100 -395.28659 -395.28659 -6.6027546 -0.55446172 -13.633307 -5.6204946 -395.28659 0 193200 -395.2866 -395.2866 0.46195105 0.28237992 1.1991362 -0.095662957 -395.2866 0 193300 -395.2866 -395.2866 0.20638678 0.22262003 0.16497685 0.23156347 -395.2866 0 193400 -395.2866 -395.2866 -0.24158413 -0.84845856 -0.18403963 0.30774582 -395.2866 0 193500 -395.2866 -395.2866 -0.06414042 0.020906313 -0.083662373 -0.1296652 -395.2866 0 193600 -395.2866 -395.2866 -0.01337132 -0.0082634013 0.027926683 -0.05977724 -395.2866 0 193700 -395.2866 -395.2866 -0.0076051835 -0.055489306 0.076458137 -0.043784382 -395.2866 0 193800 -395.2866 -395.2866 0.00050560206 -0.0034174837 0.004622754 0.00031153582 -395.2866 0 193900 -395.2866 -395.2866 6.3040163e-06 -7.9979269e-06 9.303779e-06 1.7606197e-05 -395.2866 0 194000 -395.2866 -395.2866 2.2561312e-06 2.7673435e-06 2.0160781e-06 1.9849722e-06 -395.2866 0 194100 -395.2866 -395.2866 6.7511616e-08 5.2978962e-08 7.0865067e-08 7.8690821e-08 -395.2866 0 194200 -395.2866 -395.2866 -2.084694e-08 -1.5387884e-08 -2.2752129e-08 -2.4400805e-08 -395.2866 0 194300 -395.2866 -395.2866 -2.8683393e-09 -4.0779967e-09 -5.0724741e-09 5.4545309e-10 -395.2866 0 194321 -395.2866 -395.2866 3.0877668e-10 3.101556e-10 3.2591364e-10 2.902608e-10 -395.2866 0 Loop time of 1.95588 on 1 procs for 1321 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.282850249 -395.286600374 -395.286600374 Force two-norm initial, final = 0.705933 9.189e-13 Force max component initial, final = 0.612563 3.91201e-13 Final line search alpha, max atom move = 1 3.91201e-13 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6424 | 1.6424 | 1.6424 | 0.0 | 83.97 Neigh | 0.093805 | 0.093805 | 0.093805 | 0.0 | 4.80 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 3.15 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.08 Other | | 0.1563 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 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 : 194321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194321 -395.34985 -395.34985 -319.70264 -375.36935 -69.952867 -513.78569 -395.34985 0 194400 -395.35354 -395.35354 -5.7451139 1.8922739 -6.1080528 -13.019563 -395.35354 0 194500 -395.35358 -395.35358 4.6441047 0.51331569 7.0483235 6.370675 -395.35358 0 194600 -395.35358 -395.35358 -0.75057065 -1.2421629 -1.2047221 0.19517301 -395.35358 0 194700 -395.35358 -395.35358 -0.080581811 -0.056553847 -0.042091802 -0.14309979 -395.35358 0 194724 -395.35358 -395.35358 -0.021906214 -0.005297324 0.076347159 -0.13676848 -395.35358 0 Loop time of 0.625015 on 1 procs for 403 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.349850433 -395.353582882 -395.353582882 Force two-norm initial, final = 0.786894 0.000190617 Force max component initial, final = 0.616788 0.000164184 Final line search alpha, max atom move = 1 0.000164184 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51515 | 0.51515 | 0.51515 | 0.0 | 82.42 Neigh | 0.04867 | 0.04867 | 0.04867 | 0.0 | 7.79 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 2.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.07 Other | | 0.04373 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 Neighbor list builds = 90 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 : 194724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194724 -395.40314 -395.40314 -260.49272 -381.12871 -13.846003 -386.50346 -395.40314 0 194800 -395.40501 -395.40501 -2.5093706 0.46677618 -3.2618929 -4.7329951 -395.40501 0 194900 -395.40507 -395.40507 0.0064772873 -0.20821475 0.042748786 0.18489783 -395.40507 0 195000 -395.40507 -395.40507 0.41392524 -0.022867888 0.61177765 0.65286597 -395.40507 0 195100 -395.40507 -395.40507 -0.15324769 -0.38096 -0.14281695 0.064033868 -395.40507 0 195200 -395.40507 -395.40507 -0.039606618 0.035496061 -0.047691266 -0.10662465 -395.40507 0 195300 -395.40507 -395.40507 -0.14066108 -0.12304778 -0.12497655 -0.17395891 -395.40507 0 195400 -395.40507 -395.40507 -0.025428486 0.11040979 0.025812492 -0.21250774 -395.40507 0 195500 -395.40507 -395.40507 0.010347557 -0.0083196562 0.028441998 0.010920329 -395.40507 0 195600 -395.40507 -395.40507 -0.0028214169 -0.0035117727 -0.0021599645 -0.0027925136 -395.40507 0 195700 -395.40507 -395.40507 0.00014520384 -1.8370833e-05 0.0004379783 1.6004036e-05 -395.40507 0 195800 -395.40507 -395.40507 2.1645302e-06 2.0564404e-06 2.3232137e-06 2.1139366e-06 -395.40507 0 195900 -395.40507 -395.40507 -9.9287307e-11 -2.3990648e-09 -3.1784973e-10 2.4190526e-09 -395.40507 0 195969 -395.40507 -395.40507 1.0273035e-08 1.3145703e-08 1.4265216e-08 3.4081866e-09 -395.40507 0 Loop time of 1.6943 on 1 procs for 1245 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.403139899 -395.405073084 -395.405073084 Force two-norm initial, final = 0.662859 2.39648e-11 Force max component initial, final = 0.463794 1.71076e-11 Final line search alpha, max atom move = 1 1.71076e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 86.34 Neigh | 0.052979 | 0.052979 | 0.052979 | 0.0 | 3.13 Comm | 0.044489 | 0.044489 | 0.044489 | 0.0 | 2.63 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.08 Other | | 0.1324 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 195969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195969 -395.43481 -395.43481 -150.21382 -301.42174 44.913049 -194.13278 -395.43481 0 196000 -395.43525 -395.43525 -26.034383 -36.562648 -7.3795069 -34.160993 -395.43525 0 196100 -395.43529 -395.43529 -0.29768896 0.36473944 -0.10256192 -1.1552444 -395.43529 0 196200 -395.43529 -395.43529 0.47458991 0.79225171 0.418445 0.21307301 -395.43529 0 196300 -395.43529 -395.43529 0.012755198 0.013337518 0.014277382 0.010650694 -395.43529 0 196400 -395.43529 -395.43529 9.6130216e-07 -0.0001051716 -1.3514725e-05 0.00012157023 -395.43529 0 196500 -395.43529 -395.43529 -7.746975e-08 3.071651e-08 1.5603319e-06 -1.8234577e-06 -395.43529 0 196600 -395.43529 -395.43529 1.563232e-08 1.7302176e-08 1.6569538e-08 1.3025246e-08 -395.43529 0 196658 -395.43529 -395.43529 1.8943415e-08 2.1604484e-08 1.0234368e-08 2.4991393e-08 -395.43529 0 Loop time of 1.32464 on 1 procs for 689 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.434806572 -395.435289493 -395.435289493 Force two-norm initial, final = 0.43704 4.19335e-11 Force max component initial, final = 0.361582 2.99773e-11 Final line search alpha, max atom move = 1 2.99773e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 86.09 Neigh | 0.014174 | 0.014174 | 0.014174 | 0.0 | 1.07 Comm | 0.025777 | 0.025777 | 0.025777 | 0.0 | 1.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1433 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196658 -395.44308 -395.44308 -4.4543491 -127.29374 96.048634 17.882059 -395.44308 0 196700 -395.44316 -395.44316 -2.5490244 -1.6654552 1.9299837 -7.9116019 -395.44316 0 196800 -395.44317 -395.44317 -0.41074254 -0.76701987 -0.41963374 -0.045574005 -395.44317 0 196900 -395.44317 -395.44317 -0.28786768 0.047009533 -0.30990607 -0.60070652 -395.44317 0 197000 -395.44317 -395.44317 -0.19421567 0.002679964 -0.46984735 -0.11547963 -395.44317 0 197100 -395.44317 -395.44317 0.060858991 0.061150379 0.031670867 0.089755728 -395.44317 0 197200 -395.44317 -395.44317 0.021034635 0.075280131 0.0016269989 -0.013803225 -395.44317 0 197300 -395.44317 -395.44317 0.032887917 0.052344583 -0.030675225 0.076994393 -395.44317 0 197400 -395.44317 -395.44317 0.0040105716 -0.029663407 0.024273098 0.017422024 -395.44317 0 197500 -395.44317 -395.44317 2.5677608e-07 -1.0517817e-06 4.2405735e-06 -2.4184636e-06 -395.44317 0 197600 -395.44317 -395.44317 2.4162055e-08 2.4672589e-08 2.4765837e-08 2.3047738e-08 -395.44317 0 197658 -395.44317 -395.44317 -1.7206275e-08 -4.1811096e-08 3.7900335e-08 -4.7708065e-08 -395.44317 0 Loop time of 2.27617 on 1 procs for 1000 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.443077999 -395.443167693 -395.443167693 Force two-norm initial, final = 0.194151 8.90782e-11 Force max component initial, final = 0.152672 5.72173e-11 Final line search alpha, max atom move = 1 5.72173e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9817 | 1.9817 | 1.9817 | 0.0 | 87.06 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 0.58 Comm | 0.06927 | 0.06927 | 0.06927 | 0.0 | 3.04 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.05 Other | | 0.2105 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 14 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 : 197658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197658 -395.41017 -395.41017 182.19996 96.841754 201.67869 248.07944 -395.41017 0 197700 -395.41075 -395.41075 -4.5909274 -20.86074 12.36305 -5.2750918 -395.41075 0 197800 -395.41078 -395.41078 -0.17631314 -1.5592484 0.044530958 0.98577803 -395.41078 0 197900 -395.41078 -395.41078 -0.32124483 -0.18478058 -0.60865394 -0.17029996 -395.41078 0 198000 -395.41078 -395.41078 -0.095650174 -0.022970076 -0.043868982 -0.22011146 -395.41078 0 198100 -395.41078 -395.41078 -0.04588432 -0.0020944777 -0.085692309 -0.049866173 -395.41078 0 198200 -395.41078 -395.41078 -0.0010181042 -0.00091344982 -0.00099806441 -0.0011427984 -395.41078 0 198300 -395.41078 -395.41078 -4.4267043e-06 -1.4471176e-05 2.9935747e-06 -1.8025112e-06 -395.41078 0 198358 -395.41078 -395.41078 -1.9372674e-07 -9.5453241e-07 2.0955382e-06 -1.722186e-06 -395.41078 0 Loop time of 1.2245 on 1 procs for 700 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.410168366 -395.41077647 -395.41077647 Force two-norm initial, final = 0.406865 3.74538e-09 Force max component initial, final = 0.297535 2.51353e-09 Final line search alpha, max atom move = 1 2.51353e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 88.65 Neigh | 0.0094328 | 0.0094328 | 0.0094328 | 0.0 | 0.77 Comm | 0.045984 | 0.045984 | 0.045984 | 0.0 | 3.76 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.08274 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23995 ave 23995 max 23995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23995 Ave neighs/atom = 206.853 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198358 -395.3954 -395.3954 129.32036 39.116455 148.29502 200.5496 -395.3954 0 198400 -395.39592 -395.39592 4.3663052 3.30422 4.2592088 5.5354869 -395.39592 0 198500 -395.39595 -395.39595 -0.32612514 -0.74039365 -0.76690362 0.52892184 -395.39595 0 198600 -395.39595 -395.39595 -0.11413049 -0.15126397 0.039271383 -0.23039889 -395.39595 0 198700 -395.39595 -395.39595 -0.14770811 -0.19386302 -0.089597045 -0.15966427 -395.39595 0 198800 -395.39595 -395.39595 -0.059499751 -0.058759867 -0.060937985 -0.058801401 -395.39595 0 198900 -395.39595 -395.39595 -0.00090296281 -0.00040702187 -0.00028017559 -0.002021691 -395.39595 0 198940 -395.39595 -395.39595 -0.0008982642 -0.00089347337 -0.0010408436 -0.00076047566 -395.39595 0 Loop time of 1.23262 on 1 procs for 582 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.395400004 -395.39594745 -395.39594745 Force two-norm initial, final = 0.312009 1.96471e-06 Force max component initial, final = 0.240581 1.24866e-06 Final line search alpha, max atom move = 1 1.24866e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 84.18 Neigh | 0.03709 | 0.03709 | 0.03709 | 0.0 | 3.01 Comm | 0.042739 | 0.042739 | 0.042739 | 0.0 | 3.47 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.1144 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198940 -395.36013 -395.36013 179.21106 102.11335 162.48573 273.03411 -395.36013 0 199000 -395.36092 -395.36092 -6.9942585 -11.573746 4.065304 -13.474333 -395.36092 0 199100 -395.36094 -395.36094 -1.3300039 -0.66905366 -0.71316157 -2.6077965 -395.36094 0 199200 -395.36094 -395.36094 1.3922257 0.61835336 0.9570358 2.601288 -395.36094 0 199300 -395.36094 -395.36094 1.1179175 1.0411202 1.1587361 1.1538961 -395.36094 0 199400 -395.36094 -395.36094 0.00083768469 -0.020711721 0.024050006 -0.00082523111 -395.36094 0 199500 -395.36094 -395.36094 -7.7131334e-05 0.0078262271 -0.0036841983 -0.0043734228 -395.36094 0 199600 -395.36094 -395.36094 -0.00043014277 -0.0004213695 -0.00086722431 -1.8345024e-06 -395.36094 0 199700 -395.36094 -395.36094 4.1465223e-06 5.9483665e-06 4.5469696e-06 1.944231e-06 -395.36094 0 199705 -395.36094 -395.36094 6.9409318e-09 3.6149345e-07 -5.2454817e-07 1.8387751e-07 -395.36094 0 Loop time of 1.08524 on 1 procs for 765 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360126081 -395.360937435 -395.360937435 Force two-norm initial, final = 0.410046 1.36855e-09 Force max component initial, final = 0.32758 6.29428e-10 Final line search alpha, max atom move = 1 6.29428e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96448 | 0.96448 | 0.96448 | 0.0 | 88.87 Neigh | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.30 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.07 Other | | 0.07071 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 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 : 199705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199705 -395.30863 -395.30863 207.92978 126.47067 156.99244 340.32625 -395.30863 0 199800 -395.30981 -395.30981 -7.7470256 12.458678 -14.159642 -21.540113 -395.30981 0 199900 -395.30985 -395.30985 -0.069338049 -0.0723921 -0.066357594 -0.069264451 -395.30985 0 200000 -395.30985 -395.30985 0.040016202 0.015561849 -0.022098125 0.12658488 -395.30985 0 200100 -395.30985 -395.30985 -0.0070791766 -0.052197819 0.00097992596 0.029980363 -395.30985 0 200200 -395.30985 -395.30985 -0.0029005104 -0.0049159454 0.0036206449 -0.0074062308 -395.30985 0 200240 -395.30985 -395.30985 -3.347948e-05 0.00054642704 -0.00023521848 -0.000411647 -395.30985 0 Loop time of 0.662883 on 1 procs for 535 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 = -395.308627712 -395.309845536 -395.309845536 Force two-norm initial, final = 0.485652 8.9233e-07 Force max component initial, final = 0.408396 6.55872e-07 Final line search alpha, max atom move = 1 6.55872e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55056 | 0.55056 | 0.55056 | 0.0 | 83.05 Neigh | 0.037463 | 0.037463 | 0.037463 | 0.0 | 5.65 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.96 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05457 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200240 -395.25061 -395.25061 241.77753 163.83263 139.42545 422.0745 -395.25061 0 200300 -395.25254 -395.25254 -8.9626769 -8.5061556 -9.3930409 -8.9888344 -395.25254 0 200400 -395.25261 -395.25261 -3.5894871 -1.2576481 -5.6906189 -3.8201945 -395.25261 0 200500 -395.25261 -395.25261 -0.22282522 -0.59234713 0.21567112 -0.29179966 -395.25261 0 200600 -395.25261 -395.25261 -0.19624926 -0.1259985 -0.34843675 -0.11431254 -395.25261 0 200700 -395.25261 -395.25261 -0.12933286 -0.002221802 -0.12942677 -0.25635001 -395.25261 0 200800 -395.25261 -395.25261 -0.00076456092 -0.00083892754 -0.00011354582 -0.0013412094 -395.25261 0 200900 -395.25261 -395.25261 -1.1882802e-05 -1.0007796e-05 -1.3347033e-05 -1.2293577e-05 -395.25261 0 201000 -395.25261 -395.25261 -3.9715212e-08 2.6132444e-07 4.7375756e-07 -8.5422763e-07 -395.25261 0 201098 -395.25261 -395.25261 1.0603552e-10 1.6190796e-09 3.2551362e-10 -1.6264866e-09 -395.25261 0 Loop time of 1.45845 on 1 procs for 858 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.250605473 -395.252609297 -395.252609297 Force two-norm initial, final = 0.582657 6.35572e-12 Force max component initial, final = 0.506619 1.95229e-12 Final line search alpha, max atom move = 1 1.95229e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 85.78 Neigh | 0.043398 | 0.043398 | 0.043398 | 0.0 | 2.98 Comm | 0.030107 | 0.030107 | 0.030107 | 0.0 | 2.06 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.07 Other | | 0.1328 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 83 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 : 201098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201098 -395.19639 -395.19639 195.68183 117.48875 111.58416 357.97258 -395.19639 0 201100 -395.19647 -395.19647 -18.071874 3.1487977 2.6131735 -59.977594 -395.19647 0 201200 -395.19777 -395.19777 1.3331879 5.0330918 1.3567646 -2.3902926 -395.19777 0 201300 -395.19778 -395.19778 -0.52294156 -0.41590564 -0.59025641 -0.56266263 -395.19778 0 201400 -395.19778 -395.19778 0.061071771 0.15885512 -0.078455546 0.10281574 -395.19778 0 201500 -395.19778 -395.19778 -5.3831442e-05 -0.0030054236 0.009241516 -0.0063975867 -395.19778 0 201595 -395.19778 -395.19778 5.8358657e-05 0.0019209142 -0.00035517338 -0.0013906649 -395.19778 0 Loop time of 0.728382 on 1 procs for 497 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196386764 -395.197780029 -395.197780029 Force two-norm initial, final = 0.483255 2.89506e-06 Force max component initial, final = 0.429809 2.30684e-06 Final line search alpha, max atom move = 1 2.30684e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62092 | 0.62092 | 0.62092 | 0.0 | 85.25 Neigh | 0.038051 | 0.038051 | 0.038051 | 0.0 | 5.22 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 2.51 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.07 Other | | 0.05054 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 70 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 : 201595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201595 -395.14707 -395.14707 127.54085 43.171995 86.418064 253.03249 -395.14707 0 201600 -395.14733 -395.14733 165.45832 12.28197 55.5234 428.56959 -395.14733 0 201700 -395.14768 -395.14768 0.075179043 0.61419835 1.1054018 -1.494063 -395.14768 0 201800 -395.14769 -395.14769 0.69412287 0.80388974 0.47081583 0.80766305 -395.14769 0 201900 -395.14769 -395.14769 0.0010630521 -0.10557399 -0.012208768 0.12097191 -395.14769 0 202000 -395.14769 -395.14769 2.8752018e-05 2.4436671e-05 3.3003651e-05 2.8815732e-05 -395.14769 0 202100 -395.14769 -395.14769 4.161893e-08 5.1095932e-08 -1.1473566e-08 8.5234423e-08 -395.14769 0 202104 -395.14769 -395.14769 2.7608963e-09 1.8197143e-09 8.7922612e-09 -2.3292864e-09 -395.14769 0 Loop time of 1.20789 on 1 procs for 509 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147065541 -395.147687643 -395.147687643 Force two-norm initial, final = 0.331928 1.31249e-11 Force max component initial, final = 0.303886 1.05614e-11 Final line search alpha, max atom move = 1 1.05614e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96987 | 0.96987 | 0.96987 | 0.0 | 80.30 Neigh | 0.08423 | 0.08423 | 0.08423 | 0.0 | 6.97 Comm | 0.04685 | 0.04685 | 0.04685 | 0.0 | 3.88 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.1062 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 72 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 : 202104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202104 -395.10544 -395.10544 93.786574 13.74388 68.082766 199.53307 -395.10544 0 202200 -395.10578 -395.10578 -0.087980086 -3.7243139 2.2521831 1.2081905 -395.10578 0 202300 -395.10578 -395.10578 -0.75834047 0.31441279 -1.2173517 -1.3720825 -395.10578 0 202400 -395.10578 -395.10578 -0.49594706 -0.26869118 -1.023514 -0.19563599 -395.10578 0 202500 -395.10578 -395.10578 0.033981215 0.012251428 -0.086985346 0.17667756 -395.10578 0 202600 -395.10578 -395.10578 0.026187194 0.033818907 0.02286177 0.021880906 -395.10578 0 202700 -395.10578 -395.10578 -0.000746138 -0.001578702 -0.0046039011 0.003944189 -395.10578 0 202800 -395.10578 -395.10578 -0.00010001167 0.0012617149 1.1408304e-05 -0.0015731582 -395.10578 0 202900 -395.10578 -395.10578 -7.1400978e-06 -4.5110263e-06 -9.7749188e-06 -7.1343484e-06 -395.10578 0 203000 -395.10578 -395.10578 -5.266393e-09 1.1874398e-08 -2.3491692e-08 -4.1818845e-09 -395.10578 0 203055 -395.10578 -395.10578 -1.4828813e-09 1.1327133e-09 -1.7063484e-09 -3.8750089e-09 -395.10578 0 Loop time of 1.19273 on 1 procs for 951 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105439462 -395.105780389 -395.105780389 Force two-norm initial, final = 0.257685 5.34348e-12 Force max component initial, final = 0.239676 4.65439e-12 Final line search alpha, max atom move = 1 4.65439e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 85.88 Neigh | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.63 Comm | 0.03325 | 0.03325 | 0.03325 | 0.0 | 2.79 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.08 Other | | 0.1026 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 58 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 : 203055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203055 -395.07554 -395.07554 65.789556 1.6379363 38.313174 157.41756 -395.07554 0 203100 -395.0757 -395.0757 14.029935 13.790336 26.425808 1.8736602 -395.0757 0 203200 -395.07571 -395.07571 0.56517344 0.64254576 0.30095864 0.75201592 -395.07571 0 203300 -395.07571 -395.07571 -0.11567754 0.090540227 -0.063220328 -0.3743525 -395.07571 0 203400 -395.07571 -395.07571 -0.018185828 0.033970723 -0.13741525 0.048887041 -395.07571 0 203500 -395.07571 -395.07571 -0.00074863174 -0.012540735 0.021583591 -0.011288752 -395.07571 0 203600 -395.07571 -395.07571 7.6609107e-05 0.00036448741 -0.00017108336 3.6423264e-05 -395.07571 0 203700 -395.07571 -395.07571 -3.2921145e-05 -2.4920025e-05 -3.8085548e-05 -3.5757863e-05 -395.07571 0 203800 -395.07571 -395.07571 -1.4988753e-07 4.4871449e-07 -5.6581485e-08 -8.4179559e-07 -395.07571 0 203900 -395.07571 -395.07571 8.1419215e-10 -1.2210572e-10 -1.3214412e-10 2.6968263e-09 -395.07571 0 203911 -395.07571 -395.07571 -8.5886445e-09 -6.5364516e-09 -6.8600467e-09 -1.2369435e-08 -395.07571 0 Loop time of 1.86319 on 1 procs for 856 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075537879 -395.075713359 -395.075713359 Force two-norm initial, final = 0.196538 1.90003e-11 Force max component initial, final = 0.189112 1.4859e-11 Final line search alpha, max atom move = 1 1.4859e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.665 | 1.665 | 1.665 | 0.0 | 89.36 Neigh | 0.02319 | 0.02319 | 0.02319 | 0.0 | 1.24 Comm | 0.039151 | 0.039151 | 0.039151 | 0.0 | 2.10 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1347 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 42 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 : 203911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203911 -395.05989 -395.05989 31.74894 -9.2417984 -4.1737746 108.66239 -395.05989 0 204000 -395.05995 -395.05995 -1.6681865 -2.9476743 -0.65713163 -1.3997536 -395.05995 0 204100 -395.05996 -395.05996 -0.43135697 -1.3570846 -0.31183625 0.37484994 -395.05996 0 204200 -395.05996 -395.05996 -0.18042634 -0.41820642 0.15235395 -0.27542656 -395.05996 0 204300 -395.05996 -395.05996 0.00014356047 0.0027202638 -0.0017864691 -0.0005031133 -395.05996 0 204400 -395.05996 -395.05996 -0.005843355 -0.0045735968 -0.0099078985 -0.0030485697 -395.05996 0 204500 -395.05996 -395.05996 -7.0186399e-05 2.6944728e-05 -7.9552413e-05 -0.00015795151 -395.05996 0 204600 -395.05996 -395.05996 -1.1943267e-07 -3.2937418e-07 6.452538e-08 -9.3449194e-08 -395.05996 0 204700 -395.05996 -395.05996 2.1697177e-09 4.4436377e-09 7.3719046e-10 1.328325e-09 -395.05996 0 204774 -395.05996 -395.05996 2.3048455e-09 2.638539e-09 2.5321585e-09 1.7438388e-09 -395.05996 0 Loop time of 1.4785 on 1 procs for 863 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059891955 -395.059957469 -395.059957469 Force two-norm initial, final = 0.131805 6.21854e-12 Force max component initial, final = 0.130553 3.17034e-12 Final line search alpha, max atom move = 1 3.17034e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 85.10 Neigh | 0.032451 | 0.032451 | 0.032451 | 0.0 | 2.19 Comm | 0.044628 | 0.044628 | 0.044628 | 0.0 | 3.02 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.07 Other | | 0.142 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204774 -395.05901 -395.05901 -2.6887142 -21.338853 -38.542402 51.815112 -395.05901 0 204800 -395.05905 -395.05905 -0.62747795 -0.64156682 -0.72205917 -0.51880787 -395.05905 0 204900 -395.05905 -395.05905 0.61437595 0.18399945 1.5753554 0.083773002 -395.05905 0 205000 -395.05905 -395.05905 0.68240363 0.66323666 1.3655161 0.018458108 -395.05905 0 205100 -395.05905 -395.05905 0.70381914 0.9240802 1.2470403 -0.059663109 -395.05905 0 205200 -395.05905 -395.05905 0.0053688343 -0.059922796 -0.037747587 0.11377689 -395.05905 0 205300 -395.05905 -395.05905 0.00030836723 0.00028751767 0.00038460059 0.00025298343 -395.05905 0 205400 -395.05905 -395.05905 6.324493e-05 5.3685189e-05 9.0174996e-05 4.5874604e-05 -395.05905 0 205500 -395.05905 -395.05905 -1.6061639e-08 1.1196115e-08 -1.8924384e-08 -4.0456649e-08 -395.05905 0 205600 -395.05905 -395.05905 3.110862e-09 1.9902615e-09 3.7934295e-09 3.548895e-09 -395.05905 0 205682 -395.05905 -395.05905 -6.1526887e-09 1.5300497e-10 8.5670611e-09 -2.7178132e-08 -395.05905 0 Loop time of 1.38444 on 1 procs for 908 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.05900932 -395.059054422 -395.059054422 Force two-norm initial, final = 0.0844669 3.54838e-11 Force max component initial, final = 0.0622567 3.2652e-11 Final line search alpha, max atom move = 1 3.2652e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1973 | 1.1973 | 1.1973 | 0.0 | 86.48 Neigh | 0.010033 | 0.010033 | 0.010033 | 0.0 | 0.72 Comm | 0.033344 | 0.033344 | 0.033344 | 0.0 | 2.41 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.08 Other | | 0.1425 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205682 -395.07145 -395.07145 -43.423342 -46.73555 -60.796957 -22.737521 -395.07145 0 205700 -395.0716 -395.0716 -4.1004679 -5.2610072 -2.5493896 -4.4910068 -395.0716 0 205800 -395.0716 -395.0716 -0.54893425 -0.5033176 -0.41005596 -0.7334292 -395.0716 0 205900 -395.0716 -395.0716 -1.2863861 -1.7524231 -1.3965138 -0.71022147 -395.0716 0 206000 -395.0716 -395.0716 -0.11368663 -0.055004416 -0.062799499 -0.22325598 -395.0716 0 206100 -395.0716 -395.0716 0.5176404 0.91590348 0.35111911 0.2858986 -395.0716 0 206200 -395.0716 -395.0716 0.012146338 0.012603134 0.029345604 -0.0055097248 -395.0716 0 206300 -395.0716 -395.0716 0.01899123 0.026684283 0.030242121 4.7285017e-05 -395.0716 0 206400 -395.0716 -395.0716 0.00088638672 0.023925519 -0.031450633 0.010184275 -395.0716 0 206500 -395.0716 -395.0716 4.76833e-07 1.2104716e-07 5.8816841e-08 1.250635e-06 -395.0716 0 206600 -395.0716 -395.0716 -1.3205701e-11 -2.8711492e-09 -7.8682381e-10 3.6183559e-09 -395.0716 0 206700 -395.0716 -395.0716 6.2563799e-09 7.9166411e-09 9.1520243e-09 1.7004742e-09 -395.0716 0 206770 -395.0716 -395.0716 1.0890572e-10 5.660665e-11 6.7749119e-10 -4.0738068e-10 -395.0716 0 Loop time of 1.89314 on 1 procs for 1088 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071452498 -395.071603906 -395.071603906 Force two-norm initial, final = 0.104249 1.8241e-12 Force max component initial, final = 0.073048 8.13972e-13 Final line search alpha, max atom move = 1 8.13972e-13 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6745 | 1.6745 | 1.6745 | 0.0 | 88.45 Neigh | 0.0093493 | 0.0093493 | 0.0093493 | 0.0 | 0.49 Comm | 0.057696 | 0.057696 | 0.057696 | 0.0 | 3.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.06 Other | | 0.1502 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 206770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206770 -395.09426 -395.09426 -109.28951 -104.50232 -91.690548 -131.67567 -395.09426 0 206800 -395.09479 -395.09479 0.31590209 -9.7220331 6.2135496 4.4561898 -395.09479 0 206900 -395.09482 -395.09482 0.26335564 0.77271629 0.17075814 -0.15340752 -395.09482 0 207000 -395.09482 -395.09482 -0.54954084 -0.37019938 -0.53711846 -0.74130467 -395.09482 0 207100 -395.09482 -395.09482 -0.11277088 0.014053339 -0.096662158 -0.25570383 -395.09482 0 207200 -395.09482 -395.09482 0.0030716347 0.0044903776 -0.004427627 0.0091521535 -395.09482 0 207300 -395.09482 -395.09482 -0.0058469214 -0.013558594 0.0022555023 -0.0062376727 -395.09482 0 207400 -395.09482 -395.09482 -0.023620017 -0.011231662 -0.047323759 -0.012304629 -395.09482 0 207500 -395.09482 -395.09482 0.0022238305 0.0019999392 0.0024329881 0.0022385641 -395.09482 0 207600 -395.09482 -395.09482 -3.5066434e-07 -1.7750033e-07 -2.6369864e-07 -6.1079406e-07 -395.09482 0 207700 -395.09482 -395.09482 -2.5084169e-07 -4.5296418e-08 -9.3587578e-07 2.2864713e-07 -395.09482 0 207800 -395.09482 -395.09482 -4.7578737e-08 -1.5995702e-08 -6.3959331e-08 -6.2781176e-08 -395.09482 0 207818 -395.09482 -395.09482 -7.6349841e-09 1.1200781e-08 -9.9751959e-09 -2.4130537e-08 -395.09482 0 Loop time of 1.41363 on 1 procs for 1048 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094256998 -395.094824403 -395.094824403 Force two-norm initial, final = 0.240278 3.77543e-11 Force max component initial, final = 0.158197 2.89883e-11 Final line search alpha, max atom move = 1 2.89883e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 88.00 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 1.64 Comm | 0.045581 | 0.045581 | 0.045581 | 0.0 | 3.22 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.07 Other | | 0.09964 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 207818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207818 -395.12507 -395.12507 -198.11782 -186.2671 -130.16792 -277.91842 -395.12507 0 207900 -395.12669 -395.12669 -2.7681133 -15.253227 3.2653836 3.6835031 -395.12669 0 208000 -395.12672 -395.12672 1.6169825 3.2265286 -0.27568287 1.9001019 -395.12672 0 208100 -395.12672 -395.12672 0.50914783 0.40962007 0.6700986 0.44772482 -395.12672 0 208200 -395.12672 -395.12672 0.21669379 0.47483296 0.13673909 0.038509317 -395.12672 0 208300 -395.12672 -395.12672 0.012896487 0.037284666 -0.0242745 0.025679295 -395.12672 0 208400 -395.12672 -395.12672 0.0048295265 0.0033467152 0.029602082 -0.018460217 -395.12672 0 208500 -395.12672 -395.12672 0.054021613 0.06600177 0.08565017 0.010412899 -395.12672 0 208600 -395.12672 -395.12672 0.014018354 0.00043802462 0.027647074 0.013969961 -395.12672 0 208700 -395.12672 -395.12672 0.020343903 0.0253781 0.029349059 0.0063045503 -395.12672 0 208800 -395.12672 -395.12672 0.0038202208 0.0047375057 0.0026123512 0.0041108054 -395.12672 0 208900 -395.12672 -395.12672 7.5457826e-05 0.00092458332 0.00050511753 -0.0012033274 -395.12672 0 209000 -395.12672 -395.12672 3.8973654e-07 -6.142032e-08 8.8031812e-07 3.5031181e-07 -395.12672 0 209100 -395.12672 -395.12672 -1.8349006e-08 -2.1542464e-08 -2.2078183e-08 -1.1426371e-08 -395.12672 0 209200 -395.12672 -395.12672 5.2719995e-09 1.0716658e-08 -1.2260072e-09 6.3253481e-09 -395.12672 0 209227 -395.12672 -395.12672 -9.5996844e-09 -2.6068315e-08 -2.5961418e-09 -1.3459633e-10 -395.12672 0 Loop time of 2.26753 on 1 procs for 1409 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125074906 -395.126720056 -395.126720056 Force two-norm initial, final = 0.44542 3.17688e-11 Force max component initial, final = 0.333833 3.13077e-11 Final line search alpha, max atom move = 1 3.13077e-11 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 85.13 Neigh | 0.075024 | 0.075024 | 0.075024 | 0.0 | 3.31 Comm | 0.06086 | 0.06086 | 0.06086 | 0.0 | 2.68 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.07 Other | | 0.1995 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209227 -395.16167 -395.16167 -213.36054 -173.65228 -162.47724 -303.95211 -395.16167 0 209300 -395.1632 -395.1632 8.3091064 7.0856746 9.418242 8.4234025 -395.1632 0 209400 -395.16322 -395.16322 0.99280648 2.4318872 -0.9514867 1.498019 -395.16322 0 209500 -395.16322 -395.16322 0.59508634 0.3242498 -0.10706616 1.5680754 -395.16322 0 209600 -395.16322 -395.16322 1.0211805 0.33265321 1.6354135 1.0954748 -395.16322 0 209647 -395.16322 -395.16322 -0.0067100873 -0.019456576 0.0017192269 -0.0023929127 -395.16322 0 Loop time of 0.7442 on 1 procs for 420 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161670954 -395.163218996 -395.163218996 Force two-norm initial, final = 0.477214 3.73681e-05 Force max component initial, final = 0.364984 2.33581e-05 Final line search alpha, max atom move = 1 2.33581e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63056 | 0.63056 | 0.63056 | 0.0 | 84.73 Neigh | 0.050197 | 0.050197 | 0.050197 | 0.0 | 6.75 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 2.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.04607 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209647 -395.19286 -395.19286 -169.87574 -101.91607 -177.96522 -229.74594 -395.19286 0 209700 -395.19364 -395.19364 -13.678463 -12.236 -19.106851 -9.6925373 -395.19364 0 209800 -395.19366 -395.19366 -0.36724662 -0.28336181 -0.47691693 -0.34146114 -395.19366 0 209900 -395.19366 -395.19366 -0.58365821 -0.24391943 -1.0665791 -0.44047613 -395.19366 0 210000 -395.19366 -395.19366 0.36323839 0.50459974 0.41184801 0.17326742 -395.19366 0 210100 -395.19366 -395.19366 -0.0011782713 -0.012939494 0.012333933 -0.0029292529 -395.19366 0 210114 -395.19366 -395.19366 0.023119585 0.028091899 0.011863221 0.029403635 -395.19366 0 Loop time of 0.597755 on 1 procs for 467 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 = -395.192862488 -395.193661901 -395.193661901 Force two-norm initial, final = 0.379068 5.1042e-05 Force max component initial, final = 0.275792 3.52939e-05 Final line search alpha, max atom move = 1 3.52939e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50595 | 0.50595 | 0.50595 | 0.0 | 84.64 Neigh | 0.025261 | 0.025261 | 0.025261 | 0.0 | 4.23 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.82 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.04911 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 210114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210114 -395.21071 -395.21071 -131.05019 -35.946771 -171.48566 -185.71815 -395.21071 0 210200 -395.21124 -395.21124 -15.11449 -15.814436 -17.284064 -12.24497 -395.21124 0 210300 -395.21124 -395.21124 -0.95031752 -1.2590067 -0.70880212 -0.88314373 -395.21124 0 210400 -395.21124 -395.21124 -0.075096758 -0.15082075 -0.076037904 0.001568378 -395.21124 0 210500 -395.21124 -395.21124 -0.008055907 -0.016277949 0.0033647644 -0.011254537 -395.21124 0 210600 -395.21124 -395.21124 -0.00028723837 -0.00021776424 -0.0005330233 -0.00011092758 -395.21124 0 210700 -395.21124 -395.21124 -0.00015330065 -1.8128713e-05 -0.00018644149 -0.00025533174 -395.21124 0 210800 -395.21124 -395.21124 -0.00015326692 -8.1823898e-05 -0.00028637499 -9.1601874e-05 -395.21124 0 210821 -395.21124 -395.21124 2.3409772e-06 2.3595864e-06 2.4030435e-06 2.2603019e-06 -395.21124 0 Loop time of 1.11735 on 1 procs for 707 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.210705999 -395.211239903 -395.211239903 Force two-norm initial, final = 0.313496 2.71362e-08 Force max component initial, final = 0.222888 5.89113e-09 Final line search alpha, max atom move = 1 5.89113e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 83.75 Neigh | 0.037541 | 0.037541 | 0.037541 | 0.0 | 3.36 Comm | 0.035382 | 0.035382 | 0.035382 | 0.0 | 3.17 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.1078 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210821 -395.21403 -395.21403 -53.959704 85.481321 -138.55298 -108.80746 -395.21403 0 210900 -395.21426 -395.21426 0.094255524 0.046158992 0.33405578 -0.097448195 -395.21426 0 211000 -395.21426 -395.21426 -0.16876702 -0.4305532 1.0931724 -1.1689202 -395.21426 0 211028 -395.21426 -395.21426 -0.086346448 -0.08536091 -0.091811267 -0.081867168 -395.21426 0 Loop time of 0.313865 on 1 procs for 207 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2140313 -395.214259465 -395.214259465 Force two-norm initial, final = 0.238311 0.000225854 Force max component initial, final = 0.166252 0.000110176 Final line search alpha, max atom move = 1 0.000110176 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26548 | 0.26548 | 0.26548 | 0.0 | 84.59 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 5.85 Comm | 0.0079873 | 0.0079873 | 0.0079873 | 0.0 | 2.54 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.08 Other | | 0.02176 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 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 : 211028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211028 -395.2019 -395.2019 67.257993 255.33118 -98.458156 44.900956 -395.2019 0 211100 -395.20205 -395.20205 -1.6473484 -3.0134971 -3.5616539 1.6331057 -395.20205 0 211200 -395.20205 -395.20205 0.082939424 0.16704594 -0.01002076 0.091793095 -395.20205 0 211300 -395.20205 -395.20205 0.010812887 0.020970241 -0.0029376046 0.014406025 -395.20205 0 211400 -395.20205 -395.20205 4.4165261e-05 -0.00075161141 -0.0010439816 0.0019280888 -395.20205 0 211500 -395.20205 -395.20205 -5.6828765e-09 -5.7842564e-07 3.7817163e-07 1.8320538e-07 -395.20205 0 211600 -395.20205 -395.20205 6.0499981e-09 1.294918e-08 7.1783576e-09 -1.9775434e-09 -395.20205 0 211630 -395.20205 -395.20205 -5.3268403e-09 -4.2785738e-09 -6.8873871e-09 -4.81456e-09 -395.20205 0 Loop time of 0.962313 on 1 procs for 602 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.201904568 -395.202050416 -395.202050416 Force two-norm initial, final = 0.333642 1.34009e-11 Force max component initial, final = 0.306351 8.26641e-12 Final line search alpha, max atom move = 1 8.26641e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85323 | 0.85323 | 0.85323 | 0.0 | 88.66 Neigh | 0.0067232 | 0.0067232 | 0.0067232 | 0.0 | 0.70 Comm | 0.021072 | 0.021072 | 0.021072 | 0.0 | 2.19 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.08051 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211630 -395.17394 -395.17394 178.64527 357.16278 -54.372793 233.14582 -395.17394 0 211700 -395.175 -395.175 -3.012338 -3.9844463 -1.4100734 -3.6424944 -395.175 0 211800 -395.17503 -395.17503 -0.7545156 -0.21693504 -1.5972637 -0.4493481 -395.17503 0 211900 -395.17503 -395.17503 1.2687525 1.9775026 1.272862 0.55589303 -395.17503 0 212000 -395.17503 -395.17503 0.0025575484 0.090821652 0.016255595 -0.099404602 -395.17503 0 212100 -395.17503 -395.17503 0.0051703466 0.043676121 -0.059246261 0.03108118 -395.17503 0 212200 -395.17503 -395.17503 -0.00022017439 0.0021444869 -0.00057449029 -0.0022305197 -395.17503 0 212300 -395.17503 -395.17503 -2.0079203e-05 -2.2974734e-05 -2.9499912e-05 -7.7629619e-06 -395.17503 0 212400 -395.17503 -395.17503 -6.0943735e-09 1.6937279e-07 -1.1844248e-07 -6.9213435e-08 -395.17503 0 212500 -395.17503 -395.17503 1.1221249e-08 2.6391211e-08 1.6968958e-08 -9.6964224e-09 -395.17503 0 212512 -395.17503 -395.17503 9.0214397e-10 2.8286844e-10 7.9566179e-11 2.3439973e-09 -395.17503 0 Loop time of 1.33577 on 1 procs for 882 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173938535 -395.175025602 -395.175025602 Force two-norm initial, final = 0.523102 4.51697e-12 Force max component initial, final = 0.428571 2.81294e-12 Final line search alpha, max atom move = 1 2.81294e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 88.11 Neigh | 0.030322 | 0.030322 | 0.030322 | 0.0 | 2.27 Comm | 0.031143 | 0.031143 | 0.031143 | 0.0 | 2.33 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.09613 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 212512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212512 -395.13517 -395.13517 245.91919 366.67452 -3.1802385 374.26327 -395.13517 0 212600 -395.13771 -395.13771 2.9412549 6.4955621 4.0052034 -1.6770008 -395.13771 0 212700 -395.13777 -395.13777 -0.08190383 -0.36092221 0.047433632 0.067777089 -395.13777 0 212800 -395.13777 -395.13777 -0.3421951 -0.26823883 -0.30396578 -0.45438068 -395.13777 0 212900 -395.13777 -395.13777 1.3233541e-05 0.00055126404 -0.00042678484 -8.4778572e-05 -395.13777 0 213000 -395.13777 -395.13777 1.6979955e-08 -1.1746087e-07 -1.8898854e-08 1.8729959e-07 -395.13777 0 213100 -395.13777 -395.13777 -2.3864044e-10 5.6243604e-09 -3.6325048e-09 -2.707777e-09 -395.13777 0 213200 -395.13777 -395.13777 5.4822003e-10 -2.9531058e-09 2.3287214e-09 2.2690445e-09 -395.13777 0 213239 -395.13777 -395.13777 2.3733217e-10 -1.8568228e-10 1.3091126e-10 7.6676754e-10 -395.13777 0 Loop time of 0.933713 on 1 procs for 727 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135167403 -395.137769468 -395.137769468 Force two-norm initial, final = 0.644021 1.2606e-12 Force max component initial, final = 0.44922 9.2042e-13 Final line search alpha, max atom move = 1 9.2042e-13 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79178 | 0.79178 | 0.79178 | 0.0 | 84.80 Neigh | 0.038215 | 0.038215 | 0.038215 | 0.0 | 4.09 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.07685 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 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 : 213239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213239 -395.09076 -395.09076 227.99552 282.72901 19.642206 381.61533 -395.09076 0 213300 -395.09332 -395.09332 3.0566839 7.8787658 -2.986505 4.2777909 -395.09332 0 213400 -395.09346 -395.09346 11.015021 15.182797 10.990678 6.8715883 -395.09346 0 213500 -395.09346 -395.09346 -0.28686214 -0.49994902 -0.2886607 -0.071976699 -395.09346 0 213600 -395.09346 -395.09346 0.014654436 -0.63029747 0.10565077 0.56861 -395.09346 0 213700 -395.09346 -395.09346 -0.0010212059 -0.0073055899 -0.00049556819 0.0047375405 -395.09346 0 213800 -395.09346 -395.09346 -9.0448027e-05 -8.3181133e-05 -0.00010279295 -8.5369997e-05 -395.09346 0 213900 -395.09346 -395.09346 -4.8750234e-06 1.4180784e-05 -1.5892137e-05 -1.2913717e-05 -395.09346 0 214000 -395.09346 -395.09346 -1.0851418e-08 3.9833542e-09 -2.1812792e-08 -1.4724817e-08 -395.09346 0 214081 -395.09346 -395.09346 -4.4494195e-08 -5.0815256e-08 -3.4231708e-08 -4.8435621e-08 -395.09346 0 Loop time of 1.4544 on 1 procs for 842 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090761783 -395.093459208 -395.093459208 Force two-norm initial, final = 0.589469 9.3883e-11 Force max component initial, final = 0.458236 6.10303e-11 Final line search alpha, max atom move = 1 6.10303e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 78.66 Neigh | 0.091237 | 0.091237 | 0.091237 | 0.0 | 6.27 Comm | 0.042634 | 0.042634 | 0.042634 | 0.0 | 2.93 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.07 Other | | 0.1753 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 214081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214081 -395.03986 -395.03986 143.06644 80.080217 26.852372 322.26672 -395.03986 0 214100 -395.04174 -395.04174 19.643558 14.829939 11.636039 32.464695 -395.04174 0 214200 -395.042 -395.042 -9.6289725 -12.879537 -14.429008 -1.5783728 -395.042 0 214300 -395.042 -395.042 0.49237677 0.41299143 0.86415352 0.19998535 -395.042 0 214400 -395.042 -395.042 0.96240024 0.93369458 0.17064839 1.7828578 -395.042 0 214500 -395.042 -395.042 0.081336744 0.041481575 0.12928883 0.073239831 -395.042 0 214600 -395.042 -395.042 0.010357202 0.0025684199 0.021826779 0.0066764079 -395.042 0 214700 -395.042 -395.042 0.022893435 0.023821413 0.023613399 0.021245492 -395.042 0 214800 -395.042 -395.042 -0.013062124 0.020692528 0.01684978 -0.076728679 -395.042 0 214900 -395.042 -395.042 -0.0065646849 -0.0084197397 -0.0070121574 -0.0042621574 -395.042 0 215000 -395.042 -395.042 -0.00067093879 0.0004051231 -0.0013818678 -0.0010360716 -395.042 0 215100 -395.042 -395.042 -4.4232509e-05 -0.00023362038 0.00038136644 -0.00028044359 -395.042 0 215200 -395.042 -395.042 -9.5350919e-08 6.1432083e-09 -2.7386831e-07 -1.8327657e-08 -395.042 0 215300 -395.042 -395.042 -7.3254396e-10 -3.168542e-09 4.6236402e-09 -3.6527301e-09 -395.042 0 215326 -395.042 -395.042 -1.2150846e-11 9.6403372e-10 -2.9752046e-09 1.9747183e-09 -395.042 0 Loop time of 1.78314 on 1 procs for 1245 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039855042 -395.042002694 -395.042002694 Force two-norm initial, final = 0.422342 9.23377e-12 Force max component initial, final = 0.387122 3.57496e-12 Final line search alpha, max atom move = 1 3.57496e-12 Iterations, force evaluations = 1245 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 83.34 Neigh | 0.11555 | 0.11555 | 0.11555 | 0.0 | 6.48 Comm | 0.056837 | 0.056837 | 0.056837 | 0.0 | 3.19 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.07 Other | | 0.1232 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 100 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 : 215326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215326 -394.98242 -394.98242 64.171926 -143.9023 41.2622 295.15588 -394.98242 0 215400 -394.98463 -394.98463 -2.307405 -2.6880936 -5.1278712 0.89374979 -394.98463 0 215500 -394.98466 -394.98466 -0.81940527 0.9251867 -1.0018282 -2.3815743 -394.98466 0 215600 -394.98466 -394.98466 -0.60096131 -1.3485518 0.10480679 -0.55913887 -394.98466 0 215700 -394.98466 -394.98466 -0.00083799063 0.033496717 -0.28870811 0.25269743 -394.98466 0 215800 -394.98466 -394.98466 -0.10992147 -0.13563877 -0.072786506 -0.12133913 -394.98466 0 215900 -394.98466 -394.98466 -0.14414759 -0.17035419 -0.094197269 -0.16789132 -394.98466 0 216000 -394.98466 -394.98466 -0.042030663 -0.078635467 0.035213769 -0.082670289 -394.98466 0 216100 -394.98466 -394.98466 -0.0015357639 -0.0008451331 -0.00085812382 -0.0029040347 -394.98466 0 216200 -394.98466 -394.98466 0.0031369573 0.0028811149 0.0043554688 0.0021742881 -394.98466 0 216300 -394.98466 -394.98466 2.5881248e-06 9.6856709e-06 -1.3552494e-05 1.1631197e-05 -394.98466 0 216400 -394.98466 -394.98466 -3.8922129e-09 1.0447538e-07 1.507365e-07 -2.6688853e-07 -394.98466 0 216500 -394.98466 -394.98466 -1.5070671e-09 -1.284772e-08 -3.4063452e-09 1.1732864e-08 -394.98466 0 216559 -394.98466 -394.98466 -2.5069539e-09 -6.9581236e-09 1.7265969e-08 -1.7828707e-08 -394.98466 0 Loop time of 1.85621 on 1 procs for 1233 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982418138 -394.984658815 -394.984658815 Force two-norm initial, final = 0.419841 3.12755e-11 Force max component initial, final = 0.354651 2.14181e-11 Final line search alpha, max atom move = 1 2.14181e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5718 | 1.5718 | 1.5718 | 0.0 | 84.68 Neigh | 0.052335 | 0.052335 | 0.052335 | 0.0 | 2.82 Comm | 0.060078 | 0.060078 | 0.060078 | 0.0 | 3.24 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.07 Other | | 0.1705 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216559 -394.92287 -394.92287 55.03949 -228.74397 60.965866 332.89657 -394.92287 0 216600 -394.92585 -394.92585 -17.612828 -18.522567 -12.897263 -21.418654 -394.92585 0 216700 -394.92598 -394.92598 -1.1884426 1.3749725 -8.7021964 3.761896 -394.92598 0 216800 -394.92598 -394.92598 0.31787864 1.3172579 0.039732033 -0.40335405 -394.92598 0 216900 -394.92598 -394.92598 0.17486698 0.20760175 0.15050299 0.16649622 -394.92598 0 217000 -394.92598 -394.92598 -0.00010414814 -0.00013452439 -3.1384776e-05 -0.00014653524 -394.92598 0 217100 -394.92598 -394.92598 -5.6692931e-09 4.0661398e-08 -3.3556369e-08 -2.4112908e-08 -394.92598 0 217200 -394.92598 -394.92598 -8.65136e-09 -2.3721457e-08 -4.4836311e-08 4.2603689e-08 -394.92598 0 217214 -394.92598 -394.92598 8.4527861e-10 -1.6524255e-09 5.1536884e-09 -9.6542703e-10 -394.92598 0 Loop time of 1.06859 on 1 procs for 655 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.922873069 -394.92598458 -394.92598458 Force two-norm initial, final = 0.514615 7.74215e-12 Force max component initial, final = 0.400075 6.19379e-12 Final line search alpha, max atom move = 1 6.19379e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93884 | 0.93884 | 0.93884 | 0.0 | 87.86 Neigh | 0.023932 | 0.023932 | 0.023932 | 0.0 | 2.24 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 1.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.08367 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217214 -394.86794 -394.86794 79.121411 -145.86121 57.067367 326.15808 -394.86794 0 217300 -394.87085 -394.87085 14.92365 19.13598 7.0767103 18.558261 -394.87085 0 217400 -394.87088 -394.87088 0.68341672 -0.073657436 0.6996022 1.4243054 -394.87088 0 217500 -394.87088 -394.87088 0.15227212 0.43954497 -0.02555598 0.04282737 -394.87088 0 217600 -394.87088 -394.87088 0.022818055 0.022311771 0.024316249 0.021826146 -394.87088 0 217700 -394.87088 -394.87088 -3.7103889e-05 4.5054772e-05 -7.2166731e-05 -8.4199708e-05 -394.87088 0 217800 -394.87088 -394.87088 -7.1040335e-05 -7.8706072e-05 -6.6177777e-05 -6.8237157e-05 -394.87088 0 217900 -394.87088 -394.87088 -3.0930224e-09 -5.5240399e-07 5.3200128e-07 1.1123646e-08 -394.87088 0 218000 -394.87088 -394.87088 -1.3758021e-08 -9.3420163e-09 3.6715823e-09 -3.5603629e-08 -394.87088 0 218027 -394.87088 -394.87088 2.5206104e-08 3.1367579e-08 1.7074104e-08 2.7176629e-08 -394.87088 0 Loop time of 1.61156 on 1 procs for 813 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867943246 -394.870881433 -394.870881433 Force two-norm initial, final = 0.461666 5.44364e-11 Force max component initial, final = 0.392064 3.77267e-11 Final line search alpha, max atom move = 1 3.77267e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3538 | 1.3538 | 1.3538 | 0.0 | 84.01 Neigh | 0.046062 | 0.046062 | 0.046062 | 0.0 | 2.86 Comm | 0.068823 | 0.068823 | 0.068823 | 0.0 | 4.27 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.05 Other | | 0.1419 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 Neighbor list builds = 55 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 : 218027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218027 -394.81889 -394.81889 99.824611 -64.57777 46.403323 317.64828 -394.81889 0 218100 -394.8215 -394.8215 3.689425 14.570421 -5.5617827 2.0596365 -394.8215 0 218200 -394.82155 -394.82155 0.25107178 0.24552926 0.25615543 0.25153065 -394.82155 0 218300 -394.82155 -394.82155 0.84789166 0.89180293 0.46744081 1.1844312 -394.82155 0 218400 -394.82155 -394.82155 -0.79239852 -0.58017591 -0.94077867 -0.85624097 -394.82155 0 218500 -394.82155 -394.82155 -0.05953317 -0.063045631 -0.046950549 -0.068603332 -394.82155 0 218600 -394.82155 -394.82155 0.000322769 0.00051948341 0.00074826154 -0.00029943795 -394.82155 0 218700 -394.82155 -394.82155 3.3651057e-06 2.6479986e-06 2.6151667e-06 4.8321518e-06 -394.82155 0 218800 -394.82155 -394.82155 -2.8438781e-09 7.9379631e-08 4.8002293e-08 -1.3591356e-07 -394.82155 0 218825 -394.82155 -394.82155 -1.8617803e-09 -1.2789012e-09 -2.5274035e-09 -1.7790361e-09 -394.82155 0 Loop time of 0.940249 on 1 procs for 798 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 = -394.818891189 -394.821549829 -394.821549829 Force two-norm initial, final = 0.420858 5.04132e-12 Force max component initial, final = 0.381926 3.03927e-12 Final line search alpha, max atom move = 1 3.03927e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8017 | 0.8017 | 0.8017 | 0.0 | 85.26 Neigh | 0.037529 | 0.037529 | 0.037529 | 0.0 | 3.99 Comm | 0.025786 | 0.025786 | 0.025786 | 0.0 | 2.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.08 Other | | 0.07429 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218825 -394.77672 -394.77672 119.03852 -12.211467 36.369465 332.95756 -394.77672 0 218900 -394.77926 -394.77926 2.2034891 10.875095 -5.5532857 1.2886584 -394.77926 0 219000 -394.77929 -394.77929 -1.8063079 -2.3584318 -0.29754934 -2.7629428 -394.77929 0 219100 -394.77929 -394.77929 0.18362009 0.22554799 0.10367243 0.22163986 -394.77929 0 219200 -394.77929 -394.77929 -0.025615426 -0.056096659 0.074609031 -0.09535865 -394.77929 0 219300 -394.77929 -394.77929 -0.033606093 0.030498564 -0.10897528 -0.022341559 -394.77929 0 219400 -394.77929 -394.77929 -0.0094627385 -0.015795501 -0.0020493981 -0.010543317 -394.77929 0 219500 -394.77929 -394.77929 -0.015475844 -0.013041213 -0.015618791 -0.017767526 -394.77929 0 219600 -394.77929 -394.77929 -0.0019344438 -0.0018829665 -0.0023287515 -0.0015916134 -394.77929 0 219700 -394.77929 -394.77929 -5.4879917e-06 4.586744e-05 -3.7180664e-06 -5.8613348e-05 -394.77929 0 219800 -394.77929 -394.77929 -2.9712592e-06 -1.1383197e-05 -8.2970002e-07 3.2991197e-06 -394.77929 0 219900 -394.77929 -394.77929 3.1210308e-10 3.0891261e-08 -2.8588996e-08 -1.365956e-09 -394.77929 0 220000 -394.77929 -394.77929 -4.4323778e-08 -2.880818e-08 -4.3944068e-08 -6.0219084e-08 -394.77929 0 220027 -394.77929 -394.77929 6.2190079e-10 5.8453812e-09 -1.2459632e-09 -2.7337157e-09 -394.77929 0 Loop time of 1.52259 on 1 procs for 1202 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.776716288 -394.779286875 -394.779286875 Force two-norm initial, final = 0.428039 1.54373e-11 Force max component initial, final = 0.400436 7.03278e-12 Final line search alpha, max atom move = 1 7.03278e-12 Iterations, force evaluations = 1202 2403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 87.53 Neigh | 0.033141 | 0.033141 | 0.033141 | 0.0 | 2.18 Comm | 0.038635 | 0.038635 | 0.038635 | 0.0 | 2.54 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.08 Other | | 0.1166 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 63 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 : 220027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220027 -394.74257 -394.74257 132.17113 22.37858 23.365179 350.76964 -394.74257 0 220100 -394.74493 -394.74493 2.7112268 3.5996887 3.165824 1.3681678 -394.74493 0 220200 -394.74497 -394.74497 0.4794735 -0.58589056 0.18288513 1.8414259 -394.74497 0 220300 -394.74497 -394.74497 0.022771077 0.011707118 0.015826563 0.04077955 -394.74497 0 220400 -394.74497 -394.74497 0.05209724 0.053236088 0.047353592 0.055702039 -394.74497 0 220500 -394.74497 -394.74497 2.5767744e-06 -5.4486012e-05 -1.1196816e-05 7.3413151e-05 -394.74497 0 220600 -394.74497 -394.74497 2.2150656e-07 2.2094709e-07 2.2645465e-07 2.1711793e-07 -394.74497 0 220700 -394.74497 -394.74497 -1.1240346e-08 -5.8251206e-09 -1.1448237e-08 -1.644768e-08 -394.74497 0 220727 -394.74497 -394.74497 5.4625661e-10 2.8677545e-10 4.3571496e-09 -3.0051552e-09 -394.74497 0 Loop time of 0.872712 on 1 procs for 700 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.742574036 -394.744974661 -394.744974661 Force two-norm initial, final = 0.444712 1.4613e-11 Force max component initial, final = 0.421975 5.24308e-12 Final line search alpha, max atom move = 1 5.24308e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73612 | 0.73612 | 0.73612 | 0.0 | 84.35 Neigh | 0.045029 | 0.045029 | 0.045029 | 0.0 | 5.16 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 2.80 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.0663 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 78 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 : 220727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220727 -394.71701 -394.71701 133.44554 42.916517 6.8346556 350.58544 -394.71701 0 220800 -394.71895 -394.71895 5.0012852 -4.0850478 11.886386 7.2025179 -394.71895 0 220900 -394.71901 -394.71901 -0.25265176 -0.22311158 -0.28345788 -0.25138581 -394.71901 0 221000 -394.71901 -394.71901 -0.039831499 -0.040977279 -0.039640414 -0.038876805 -394.71901 0 221100 -394.71901 -394.71901 0.0018445384 -0.0005988994 0.0043477523 0.0017847622 -394.71901 0 221200 -394.71901 -394.71901 4.2103732e-06 4.1651595e-06 4.605697e-06 3.8602631e-06 -394.71901 0 221300 -394.71901 -394.71901 -1.3802434e-09 -2.5115301e-08 -1.2069401e-08 3.3043972e-08 -394.71901 0 221400 -394.71901 -394.71901 -3.4640519e-09 -8.7965126e-09 -7.0852449e-10 -8.8711872e-10 -394.71901 0 221429 -394.71901 -394.71901 1.9301018e-09 3.5803921e-09 2.5375071e-09 -3.2759389e-10 -394.71901 0 Loop time of 0.874955 on 1 procs for 702 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717011001 -394.719014382 -394.719014382 Force two-norm initial, final = 0.441277 6.93235e-12 Force max component initial, final = 0.421876 4.30977e-12 Final line search alpha, max atom move = 1 4.30977e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74115 | 0.74115 | 0.74115 | 0.0 | 84.71 Neigh | 0.03866 | 0.03866 | 0.03866 | 0.0 | 4.42 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 2.72 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.08 Other | | 0.07049 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 74 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 : 221429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221429 -394.69962 -394.69962 120.04551 54.180167 -9.3910836 315.34743 -394.69962 0 221500 -394.70096 -394.70096 2.4987586 3.0568958 -0.72174929 5.1611292 -394.70096 0 221600 -394.70101 -394.70101 0.13939874 -0.23741373 0.23391121 0.42169873 -394.70101 0 221700 -394.70101 -394.70101 0.056729292 0.061182179 0.056241783 0.052763914 -394.70101 0 221800 -394.70101 -394.70101 -0.0016295836 -0.0021218496 -0.013868317 0.011101416 -394.70101 0 221900 -394.70101 -394.70101 -0.00019261553 -0.00019627834 -0.0001757531 -0.00020581515 -394.70101 0 221949 -394.70101 -394.70101 2.4696615e-07 1.7964711e-06 1.1240188e-05 -1.229576e-05 -394.70101 0 Loop time of 0.63842 on 1 procs for 520 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699617914 -394.701011266 -394.701011266 Force two-norm initial, final = 0.396818 2.12285e-08 Force max component initial, final = 0.37958 1.47993e-08 Final line search alpha, max atom move = 1 1.47993e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5265 | 0.5265 | 0.5265 | 0.0 | 82.47 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 5.85 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 2.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.0565 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221949 -394.68897 -394.68897 95.316512 60.699819 -19.73823 244.98795 -394.68897 0 222000 -394.68967 -394.68967 9.0653948 -28.590353 52.460006 3.3265321 -394.68967 0 222100 -394.68973 -394.68973 0.29053694 0.54403163 0.81195616 -0.48437698 -394.68973 0 222200 -394.68973 -394.68973 0.76361389 0.83304325 0.0072891886 1.4505092 -394.68973 0 222300 -394.68973 -394.68973 0.17212733 -0.043081459 0.20419882 0.35526461 -394.68973 0 222400 -394.68973 -394.68973 0.11509509 0.1318257 -0.019018485 0.23247806 -394.68973 0 222500 -394.68973 -394.68973 0.00024281595 0.00040414082 0.00099929282 -0.00067498578 -394.68973 0 222600 -394.68973 -394.68973 0.00018073021 0.0001465179 0.00026048019 0.00013519254 -394.68973 0 222700 -394.68973 -394.68973 3.6025619e-07 4.0172462e-07 1.9573628e-07 4.8330766e-07 -394.68973 0 222800 -394.68973 -394.68973 -1.3107736e-09 9.799624e-09 1.4706266e-08 -2.8438211e-08 -394.68973 0 222900 -394.68973 -394.68973 1.6655464e-09 -9.8439929e-10 3.1686626e-09 2.812376e-09 -394.68973 0 222931 -394.68973 -394.68973 -2.6389023e-09 -1.990274e-09 -2.4230459e-09 -3.503387e-09 -394.68973 0 Loop time of 1.69705 on 1 procs for 982 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.688972989 -394.689727132 -394.689727132 Force two-norm initial, final = 0.312152 8.17426e-12 Force max component initial, final = 0.29496 4.21777e-12 Final line search alpha, max atom move = 1 4.21777e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4581 | 1.4581 | 1.4581 | 0.0 | 85.92 Neigh | 0.03836 | 0.03836 | 0.03836 | 0.0 | 2.26 Comm | 0.07743 | 0.07743 | 0.07743 | 0.0 | 4.56 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.06 Other | | 0.122 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 70 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 : 222931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222931 -394.68346 -394.68346 59.534623 54.841333 -24.491232 148.25377 -394.68346 0 223000 -394.68372 -394.68372 -0.62175709 -0.67992119 0.0068040675 -1.1921542 -394.68372 0 223100 -394.68373 -394.68373 1.9435663 1.2805175 2.2478917 2.3022898 -394.68373 0 223200 -394.68373 -394.68373 -0.010693039 -0.02476245 -0.037704294 0.030387628 -394.68373 0 223300 -394.68373 -394.68373 0.0020665199 -0.012913621 0.020409902 -0.0012967215 -394.68373 0 223400 -394.68373 -394.68373 -7.5583647e-05 -7.3786619e-05 -7.0396196e-05 -8.2568126e-05 -394.68373 0 223500 -394.68373 -394.68373 -5.5972375e-09 -1.9869543e-08 -5.9516649e-08 6.2594479e-08 -394.68373 0 223600 -394.68373 -394.68373 3.023249e-08 2.9315189e-08 3.3842033e-08 2.7540249e-08 -394.68373 0 223700 -394.68373 -394.68373 2.2944856e-09 2.626056e-09 2.7838081e-09 1.4735926e-09 -394.68373 0 223715 -394.68373 -394.68373 6.8954974e-09 3.5413649e-09 1.4985688e-08 2.1594393e-09 -394.68373 0 Loop time of 1.39178 on 1 procs for 784 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.683464873 -394.683726207 -394.683726207 Force two-norm initial, final = 0.196333 1.8819e-11 Force max component initial, final = 0.178527 1.80492e-11 Final line search alpha, max atom move = 1 1.80492e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 87.61 Neigh | 0.022343 | 0.022343 | 0.022343 | 0.0 | 1.61 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 2.07 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1203 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 223715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223715 -394.68217 -394.68217 15.895689 36.114732 -27.122586 38.69492 -394.68217 0 223800 -394.6822 -394.6822 -0.11083804 -0.14302159 0.14054302 -0.33003555 -394.6822 0 223900 -394.6822 -394.6822 -0.11897614 -0.16413696 -0.28751479 0.094723315 -394.6822 0 224000 -394.6822 -394.6822 0.15619394 0.26383322 0.20965761 -0.0049089891 -394.6822 0 224100 -394.6822 -394.6822 0.014265999 0.021422792 0.06012456 -0.038749355 -394.6822 0 224200 -394.6822 -394.6822 -0.00066939033 -0.00087925951 0.031327713 -0.032456624 -394.6822 0 224300 -394.6822 -394.6822 -1.6607741e-05 -1.5529136e-05 -1.6677479e-06 -3.262634e-05 -394.6822 0 224400 -394.6822 -394.6822 -2.1138335e-05 -1.0640514e-05 -2.0392793e-05 -3.2381698e-05 -394.6822 0 224500 -394.6822 -394.6822 5.7856076e-09 9.3159897e-09 5.2782473e-09 2.7625858e-09 -394.6822 0 224600 -394.6822 -394.6822 -2.8275497e-09 -3.7629158e-09 1.2817224e-09 -6.0014557e-09 -394.6822 0 224628 -394.6822 -394.6822 -9.9221255e-10 -5.8641228e-10 -1.3736162e-09 -1.0166092e-09 -394.6822 0 Loop time of 1.21936 on 1 procs for 913 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682172956 -394.682200519 -394.682200519 Force two-norm initial, final = 0.072471 3.60791e-12 Force max component initial, final = 0.0466015 1.65443e-12 Final line search alpha, max atom move = 1 1.65443e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 87.73 Neigh | 0.0044384 | 0.0044384 | 0.0044384 | 0.0 | 0.36 Comm | 0.027066 | 0.027066 | 0.027066 | 0.0 | 2.22 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.08 Other | | 0.117 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 224628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224628 -394.68511 -394.68511 -28.550896 14.624226 -28.418629 -71.858286 -394.68511 0 224700 -394.6852 -394.6852 3.3982791 4.3960601 3.5900056 2.2087717 -394.6852 0 224800 -394.68521 -394.68521 -1.1497254 0.024538087 -2.3227854 -1.1509288 -394.68521 0 224900 -394.68521 -394.68521 0.065651546 0.064835924 0.023152124 0.10896659 -394.68521 0 225000 -394.68521 -394.68521 0.00053963846 0.0019355097 -0.00095940504 0.0006428107 -394.68521 0 225100 -394.68521 -394.68521 0.00069012169 0.00076528152 0.00073646433 0.00056861923 -394.68521 0 225200 -394.68521 -394.68521 -8.5777073e-06 -1.8527493e-05 9.9435846e-07 -8.1999873e-06 -394.68521 0 225300 -394.68521 -394.68521 -2.7720865e-09 -9.1052881e-09 -2.3460574e-08 2.4249603e-08 -394.68521 0 225400 -394.68521 -394.68521 1.0025052e-08 1.0656701e-08 9.4067166e-09 1.0011739e-08 -394.68521 0 225412 -394.68521 -394.68521 -1.7366243e-09 -1.3215433e-09 -1.8749979e-09 -2.0133317e-09 -394.68521 0 Loop time of 1.00568 on 1 procs for 784 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685105987 -394.68520667 -394.68520667 Force two-norm initial, final = 0.0979007 4.56307e-12 Force max component initial, final = 0.0865434 2.42481e-12 Final line search alpha, max atom move = 1 2.42481e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87226 | 0.87226 | 0.87226 | 0.0 | 86.73 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 1.10 Comm | 0.023487 | 0.023487 | 0.023487 | 0.0 | 2.34 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.09791 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 225412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225412 -394.69316 -394.69316 -67.154476 1.05458 -27.194074 -175.32393 -394.69316 0 225500 -394.69362 -394.69362 3.8742901 3.8351969 3.882224 3.9054493 -394.69362 0 225600 -394.69363 -394.69363 -0.27284266 0.022181669 -1.2645706 0.42386093 -394.69363 0 225700 -394.69363 -394.69363 -0.85841814 -0.75483111 -1.5087623 -0.31166101 -394.69363 0 225800 -394.69363 -394.69363 -0.17804841 -0.045290459 -0.24937277 -0.239482 -394.69363 0 225900 -394.69363 -394.69363 0.01074291 -0.070203582 -0.0051505828 0.1075829 -394.69363 0 226000 -394.69363 -394.69363 0.018916339 0.037388158 -0.010313992 0.02967485 -394.69363 0 226100 -394.69363 -394.69363 0.0012638169 0.00082789199 0.0013804982 0.0015830606 -394.69363 0 226200 -394.69363 -394.69363 -7.7895592e-06 -3.9293132e-06 -1.2558995e-05 -6.8803688e-06 -394.69363 0 226300 -394.69363 -394.69363 9.1014599e-09 2.5509925e-08 1.3976958e-08 -1.2182503e-08 -394.69363 0 226400 -394.69363 -394.69363 -9.1905581e-09 -1.5561045e-08 1.1985114e-09 -1.3209141e-08 -394.69363 0 226500 -394.69363 -394.69363 -1.4494098e-09 4.4865584e-09 -3.4907903e-09 -5.3439975e-09 -394.69363 0 226549 -394.69363 -394.69363 4.8174899e-09 2.2152822e-09 5.0026236e-09 7.234564e-09 -394.69363 0 Loop time of 1.42201 on 1 procs for 1137 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693157763 -394.693627318 -394.693627318 Force two-norm initial, final = 0.219865 1.09455e-11 Force max component initial, final = 0.211141 8.71287e-12 Final line search alpha, max atom move = 1 8.71287e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 86.85 Neigh | 0.02787 | 0.02787 | 0.02787 | 0.0 | 1.96 Comm | 0.035343 | 0.035343 | 0.035343 | 0.0 | 2.49 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.08 Other | | 0.1223 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 60 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 : 226549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226549 -394.70816 -394.70816 -100.69127 -7.2954984 -27.285063 -267.49325 -394.70816 0 226600 -394.70918 -394.70918 11.744775 14.549564 5.3063776 15.378385 -394.70918 0 226700 -394.70926 -394.70926 0.057463225 0.26735697 -0.024139282 -0.070828015 -394.70926 0 226800 -394.70926 -394.70926 -0.0098410002 -0.029820144 -0.088174488 0.088471631 -394.70926 0 226900 -394.70926 -394.70926 0.0060695741 -0.00081680072 -0.0027726593 0.021798182 -394.70926 0 226908 -394.70926 -394.70926 0.00098545507 0.025975809 -0.033023682 0.010004239 -394.70926 0 Loop time of 0.415022 on 1 procs for 359 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 = -394.708160989 -394.709257701 -394.709257701 Force two-norm initial, final = 0.333193 5.21567e-05 Force max component initial, final = 0.322093 3.97547e-05 Final line search alpha, max atom move = 1 3.97547e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33643 | 0.33643 | 0.33643 | 0.0 | 81.06 Neigh | 0.034267 | 0.034267 | 0.034267 | 0.0 | 8.26 Comm | 0.012555 | 0.012555 | 0.012555 | 0.0 | 3.03 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.07 Other | | 0.03139 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226908 -394.73246 -394.73246 -135.83578 -21.914336 -34.633143 -350.95986 -394.73246 0 227000 -394.73434 -394.73434 1.6238441 2.4664111 1.378075 1.0270463 -394.73434 0 227100 -394.73439 -394.73439 3.2339575 4.1719854 2.5127734 3.0171138 -394.73439 0 227200 -394.73439 -394.73439 -0.95271751 -1.253151 -1.0316335 -0.57336802 -394.73439 0 227300 -394.73439 -394.73439 0.12565426 0.14797398 0.086365324 0.14262349 -394.73439 0 227400 -394.73439 -394.73439 0.0062843705 0.036911998 -0.00058599734 -0.017472889 -394.73439 0 227500 -394.73439 -394.73439 0.0021431187 0.0040477531 0.0027903812 -0.00040877818 -394.73439 0 227600 -394.73439 -394.73439 0.0016964532 0.0014752488 0.001599205 0.0020149059 -394.73439 0 227700 -394.73439 -394.73439 2.351747e-06 1.1408756e-05 -3.5690147e-06 -7.8449997e-07 -394.73439 0 227800 -394.73439 -394.73439 2.0917053e-08 6.8371601e-08 -1.8676807e-08 1.3056364e-08 -394.73439 0 227900 -394.73439 -394.73439 -9.2764073e-10 -3.5024342e-09 1.3288347e-09 -6.0932275e-10 -394.73439 0 227917 -394.73439 -394.73439 4.7618575e-10 3.1417867e-09 -2.1502814e-09 4.3705198e-10 -394.73439 0 Loop time of 1.13844 on 1 procs for 1009 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.732455892 -394.734391246 -394.734391246 Force two-norm initial, final = 0.437896 4.68022e-12 Force max component initial, final = 0.422503 3.78097e-12 Final line search alpha, max atom move = 1 3.78097e-12 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96992 | 0.96992 | 0.96992 | 0.0 | 85.20 Neigh | 0.044339 | 0.044339 | 0.044339 | 0.0 | 3.89 Comm | 0.031986 | 0.031986 | 0.031986 | 0.0 | 2.81 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.08 Other | | 0.09104 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 82 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 : 227917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227917 -394.76836 -394.76836 -169.23253 -35.849266 -48.493103 -423.35524 -394.76836 0 228000 -394.77114 -394.77114 -3.0475348 4.7346458 -11.823899 -2.0533509 -394.77114 0 228100 -394.77119 -394.77119 -1.3771761 0.4046081 -2.6087729 -1.9273635 -394.77119 0 228200 -394.7712 -394.7712 -0.18780437 0.0051376519 -0.11250447 -0.4560463 -394.7712 0 228300 -394.7712 -394.7712 -0.072315964 0.80553177 0.26950801 -1.2919877 -394.7712 0 228400 -394.7712 -394.7712 0.00417865 0.0044298402 0.0078306004 0.0002755092 -394.7712 0 228500 -394.7712 -394.7712 0.0015107904 0.0014284788 0.0015052332 0.0015986592 -394.7712 0 228600 -394.7712 -394.7712 0.00042575236 0.00051354638 0.00036068223 0.00040302846 -394.7712 0 228700 -394.7712 -394.7712 5.7821741e-09 1.5147674e-08 3.1489893e-08 -2.9291044e-08 -394.7712 0 228768 -394.7712 -394.7712 1.0102826e-09 8.5993562e-10 9.4926668e-10 1.2216455e-09 -394.7712 0 Loop time of 0.992112 on 1 procs for 851 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768359694 -394.77119552 -394.77119552 Force two-norm initial, final = 0.530151 6.02386e-12 Force max component initial, final = 0.509504 1.47035e-12 Final line search alpha, max atom move = 1 1.47035e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 84.13 Neigh | 0.049466 | 0.049466 | 0.049466 | 0.0 | 4.99 Comm | 0.028262 | 0.028262 | 0.028262 | 0.0 | 2.85 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.08 Other | | 0.07874 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228768 -394.81757 -394.81757 -188.63619 -30.326881 -62.185275 -473.39642 -394.81757 0 228800 -394.82072 -394.82072 -96.868301 -84.555014 -66.55323 -139.49666 -394.82072 0 228900 -394.82106 -394.82106 -2.5994632 -1.6094353 -3.590858 -2.5980962 -394.82106 0 229000 -394.82107 -394.82107 0.94330988 0.4004888 1.4142898 1.0151511 -394.82107 0 229100 -394.82107 -394.82107 0.42733759 0.97458458 0.012824625 0.29460357 -394.82107 0 229200 -394.82108 -394.82108 0.078183387 0.0301835 0.13879895 0.065567709 -394.82108 0 229300 -394.82108 -394.82108 0.1074751 0.22229728 0.10137158 -0.0012435471 -394.82108 0 229400 -394.82108 -394.82108 0.044972761 -0.010862587 0.055043738 0.090737133 -394.82108 0 229500 -394.82108 -394.82108 1.8358482e-06 -0.00030673756 -0.00047123242 0.00078347752 -394.82108 0 229600 -394.82108 -394.82108 -5.0222688e-06 -4.8896444e-06 -4.5577471e-06 -5.6194148e-06 -394.82108 0 229655 -394.82108 -394.82108 3.2367012e-07 3.2896631e-07 2.2257388e-07 4.1947017e-07 -394.82108 0 Loop time of 1.09428 on 1 procs for 887 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817568212 -394.821075029 -394.821075029 Force two-norm initial, final = 0.593521 6.95516e-10 Force max component initial, final = 0.569521 5.04688e-10 Final line search alpha, max atom move = 1 5.04688e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90836 | 0.90836 | 0.90836 | 0.0 | 83.01 Neigh | 0.056811 | 0.056811 | 0.056811 | 0.0 | 5.19 Comm | 0.042993 | 0.042993 | 0.042993 | 0.0 | 3.93 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.08 Other | | 0.08503 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229655 -394.88012 -394.88012 -186.29804 4.4614713 -70.16351 -493.19208 -394.88012 0 229700 -394.88364 -394.88364 3.9010267 -22.572587 23.094794 11.180872 -394.88364 0 229800 -394.88391 -394.88391 0.74162773 1.6161508 -0.070155908 0.67888832 -394.88391 0 229900 -394.88392 -394.88392 0.21572229 0.24885555 0.26801088 0.13030044 -394.88392 0 230000 -394.88392 -394.88392 0.013786837 0.25561108 -0.19986046 -0.014390114 -394.88392 0 230100 -394.88392 -394.88392 0.0030705611 0.0030938304 0.0023851174 0.0037327354 -394.88392 0 230200 -394.88392 -394.88392 -0.00024619642 -0.00046978341 -1.8324043e-05 -0.00025048181 -394.88392 0 230300 -394.88392 -394.88392 -8.3279108e-05 -6.9205027e-05 -8.1569346e-05 -9.9062951e-05 -394.88392 0 230400 -394.88392 -394.88392 -1.8888642e-07 -1.6973997e-07 -2.0306838e-07 -1.938509e-07 -394.88392 0 230476 -394.88392 -394.88392 -1.7817536e-09 -1.6042104e-09 1.9161299e-09 -5.6571803e-09 -394.88392 0 Loop time of 1.28367 on 1 procs for 821 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.880124901 -394.883917321 -394.883917321 Force two-norm initial, final = 0.618902 1.88844e-11 Force max component initial, final = 0.593105 6.80404e-12 Final line search alpha, max atom move = 1 6.80404e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 87.85 Neigh | 0.042341 | 0.042341 | 0.042341 | 0.0 | 3.30 Comm | 0.028343 | 0.028343 | 0.028343 | 0.0 | 2.21 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.08423 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24122 ave 24122 max 24122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24122 Ave neighs/atom = 207.948 Neighbor list builds = 84 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 : 230476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230476 -394.95405 -394.95405 -165.3648 75.470889 -74.961626 -496.60367 -394.95405 0 230500 -394.95758 -394.95758 -70.118474 -73.691762 -71.033286 -65.630375 -394.95758 0 230600 -394.958 -394.958 0.85383318 0.89514799 -0.60236322 2.2687148 -394.958 0 230700 -394.958 -394.958 -4.3910296 -5.417838 -2.6230438 -5.1322069 -394.958 0 230800 -394.958 -394.958 0.06254867 0.26865062 0.021670283 -0.1026749 -394.958 0 230900 -394.958 -394.958 -0.0044405147 0.019908789 0.007911418 -0.041141752 -394.958 0 231000 -394.958 -394.958 -0.00046599396 -0.00053676242 -0.00042751066 -0.00043370881 -394.958 0 231100 -394.958 -394.958 -3.2405665e-07 -3.4671902e-07 -4.7075178e-07 -1.5469916e-07 -394.958 0 231200 -394.958 -394.958 -3.8723279e-10 1.2796668e-09 -7.6817961e-09 5.2404309e-09 -394.958 0 231300 -394.958 -394.958 5.2658614e-09 4.8929564e-09 5.0653073e-09 5.8393205e-09 -394.958 0 231400 -394.958 -394.958 3.9515983e-09 3.8720704e-09 -7.7408243e-10 8.7568069e-09 -394.958 0 231413 -394.958 -394.958 -2.4140749e-10 2.1759816e-09 4.3985256e-10 -3.3400567e-09 -394.958 0 Loop time of 1.16664 on 1 procs for 937 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.954050562 -394.958002409 -394.958002409 Force two-norm initial, final = 0.631546 5.23372e-12 Force max component initial, final = 0.596986 4.01597e-12 Final line search alpha, max atom move = 1 4.01597e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0143 | 1.0143 | 1.0143 | 0.0 | 86.94 Neigh | 0.034156 | 0.034156 | 0.034156 | 0.0 | 2.93 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 2.55 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.08 Other | | 0.08729 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 231413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231413 -395.03599 -395.03599 -134.6706 179.29119 -81.508605 -501.79439 -395.03599 0 231500 -395.04004 -395.04004 2.2013324 7.4375128 -0.66375051 -0.16976499 -395.04004 0 231600 -395.04009 -395.04009 -1.9993152 -2.2127993 -1.344782 -2.4403642 -395.04009 0 231700 -395.04009 -395.04009 -0.16001 -0.49297711 -0.016978535 0.029925648 -395.04009 0 231800 -395.04009 -395.04009 0.088167344 0.21647639 -0.041661715 0.089687362 -395.04009 0 231900 -395.04009 -395.04009 0.11522854 0.034761596 0.27317483 0.037749192 -395.04009 0 232000 -395.04009 -395.04009 0.17308319 0.18829884 0.031650001 0.29930072 -395.04009 0 232100 -395.04009 -395.04009 0.083606071 0.08290265 0.036550531 0.13136503 -395.04009 0 232200 -395.04009 -395.04009 -0.027560545 -0.028798282 -0.019639111 -0.034244241 -395.04009 0 232300 -395.04009 -395.04009 -0.0017208004 0.0028602906 -0.0076121112 -0.0004105806 -395.04009 0 232356 -395.04009 -395.04009 -7.1999845e-05 -0.00011866345 9.8941414e-05 -0.0001962775 -395.04009 0 Loop time of 1.35383 on 1 procs for 943 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035986246 -395.040087864 -395.040087864 Force two-norm initial, final = 0.669126 1.67921e-06 Force max component initial, final = 0.603028 4.93399e-07 Final line search alpha, max atom move = 1 4.93399e-07 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 87.00 Neigh | 0.039853 | 0.039853 | 0.039853 | 0.0 | 2.94 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 2.39 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.08 Other | | 0.1025 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232356 -395.12026 -395.12026 -112.53297 175.89547 -65.854096 -447.64028 -395.12026 0 232400 -395.12312 -395.12312 -0.74822924 0.21588978 -4.6483926 2.1878151 -395.12312 0 232500 -395.12325 -395.12325 0.067883519 -0.32360764 0.064116829 0.46314137 -395.12325 0 232600 -395.12325 -395.12325 0.23469097 0.65842494 0.23532137 -0.18967339 -395.12325 0 232700 -395.12325 -395.12325 0.43305041 0.52033245 0.59893177 0.17988701 -395.12325 0 232800 -395.12325 -395.12325 0.024451207 0.019243694 0.036635863 0.017474063 -395.12325 0 232900 -395.12325 -395.12325 -4.0043909e-05 0.00083263573 -0.00052772879 -0.00042503867 -395.12325 0 233000 -395.12325 -395.12325 -8.753123e-06 -8.0293791e-05 1.5801843e-05 3.8232579e-05 -395.12325 0 233100 -395.12325 -395.12325 -2.5746591e-09 5.6506713e-09 1.4590667e-09 -1.4833715e-08 -395.12325 0 233200 -395.12325 -395.12325 8.7547048e-10 -1.0490444e-09 -8.2623692e-10 4.5016928e-09 -395.12325 0 233282 -395.12325 -395.12325 -4.4405902e-09 -6.8817441e-09 -2.087944e-09 -4.3520824e-09 -395.12325 0 Loop time of 1.65595 on 1 procs for 926 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12026297 -395.123248501 -395.123248501 Force two-norm initial, final = 0.602608 1.01874e-11 Force max component initial, final = 0.537811 8.26339e-12 Final line search alpha, max atom move = 1 8.26339e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 82.90 Neigh | 0.042511 | 0.042511 | 0.042511 | 0.0 | 2.57 Comm | 0.043184 | 0.043184 | 0.043184 | 0.0 | 2.61 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1964 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233282 -395.19832 -395.19832 -156.61905 -4.4178983 -47.505578 -417.93366 -395.19832 0 233300 -395.20051 -395.20051 48.551419 90.853204 6.6664987 48.134555 -395.20051 0 233400 -395.20078 -395.20078 -2.1566582 -2.5289185 -3.193277 -0.74777901 -395.20078 0 233500 -395.20078 -395.20078 -0.2715729 -1.0560166 -0.72566759 0.96696545 -395.20078 0 233600 -395.20078 -395.20078 -0.031190879 -0.019731487 -0.088996708 0.015155556 -395.20078 0 233700 -395.20078 -395.20078 -0.0064981845 -0.0010051503 -0.022775046 0.0042856434 -395.20078 0 233800 -395.20078 -395.20078 -9.8872498e-08 1.2657931e-07 -1.5843552e-05 1.5420355e-05 -395.20078 0 233825 -395.20078 -395.20078 3.8038193e-07 4.0887565e-06 -1.1632027e-07 -2.8312905e-06 -395.20078 0 Loop time of 1.14409 on 1 procs for 543 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198316951 -395.200782782 -395.200782782 Force two-norm initial, final = 0.524702 2.36998e-08 Force max component initial, final = 0.502035 6.18205e-09 Final line search alpha, max atom move = 1 6.18205e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95379 | 0.95379 | 0.95379 | 0.0 | 83.37 Neigh | 0.050642 | 0.050642 | 0.050642 | 0.0 | 4.43 Comm | 0.035447 | 0.035447 | 0.035447 | 0.0 | 3.10 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.1035 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233825 -395.26715 -395.26715 -231.97867 -213.37304 -41.389512 -441.17345 -395.26715 0 233900 -395.26994 -395.26994 -2.3010059 0.68292147 -4.6698836 -2.9160555 -395.26994 0 234000 -395.27001 -395.27001 0.60461541 0.51125863 0.71384621 0.58874138 -395.27001 0 234100 -395.27001 -395.27001 -0.010844606 0.030835635 -0.30206504 0.23869559 -395.27001 0 234200 -395.27001 -395.27001 -0.0029873567 -0.05858639 0.13360579 -0.083981473 -395.27001 0 234300 -395.27001 -395.27001 -0.00023573162 -0.00040366317 -0.00017356651 -0.00012996519 -395.27001 0 234400 -395.27001 -395.27001 -5.8287325e-05 -6.1718753e-05 -5.5584369e-05 -5.7558852e-05 -395.27001 0 234500 -395.27001 -395.27001 -2.8602979e-07 -2.1995439e-07 -2.4030369e-07 -3.978313e-07 -395.27001 0 234600 -395.27001 -395.27001 -3.7103081e-08 -4.998346e-08 3.5715474e-08 -9.7041257e-08 -395.27001 0 234668 -395.27001 -395.27001 -1.0792325e-09 -8.8863679e-10 -7.7939699e-10 -1.5696638e-09 -395.27001 0 Loop time of 1.34081 on 1 procs for 843 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267153456 -395.270013665 -395.270013665 Force two-norm initial, final = 0.608903 6.76106e-12 Force max component initial, final = 0.529839 1.88523e-12 Final line search alpha, max atom move = 1 1.88523e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 86.52 Neigh | 0.049757 | 0.049757 | 0.049757 | 0.0 | 3.71 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 2.91 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.07 Other | | 0.09087 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24009 ave 24009 max 24009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24009 Ave neighs/atom = 206.974 Neighbor list builds = 83 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 : 234668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234668 -395.32697 -395.32697 -270.85745 -329.02655 -32.512265 -451.03354 -395.32697 0 234700 -395.3298 -395.3298 22.043813 -0.0010814545 56.251672 9.8808487 -395.3298 0 234800 -395.33005 -395.33005 -6.8365263 -9.2733256 -4.9828145 -6.2534389 -395.33005 0 234900 -395.33005 -395.33005 0.61151577 0.091886423 1.0453039 0.69735695 -395.33005 0 235000 -395.33005 -395.33005 0.29304416 0.10825433 0.23264106 0.53823708 -395.33005 0 235100 -395.33005 -395.33005 -0.28289452 -0.31082099 -0.22655203 -0.31131055 -395.33005 0 235200 -395.33005 -395.33005 -0.027503526 0.0062044404 -0.033533278 -0.055181742 -395.33005 0 235300 -395.33005 -395.33005 -0.00040174236 -0.0011273777 0.0010928274 -0.0011706768 -395.33005 0 235400 -395.33005 -395.33005 0.00017864282 7.3566093e-05 9.8432646e-05 0.00036392972 -395.33005 0 235500 -395.33005 -395.33005 1.9770556e-08 6.8776752e-08 8.953493e-09 -1.8418577e-08 -395.33005 0 235599 -395.33005 -395.33005 6.1915113e-09 4.2972471e-09 -9.0680054e-10 1.5184087e-08 -395.33005 0 Loop time of 1.41798 on 1 procs for 931 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.326965917 -395.330050184 -395.330050184 Force two-norm initial, final = 0.687667 2.08929e-11 Force max component initial, final = 0.541507 1.82298e-11 Final line search alpha, max atom move = 1 1.82298e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2338 | 1.2338 | 1.2338 | 0.0 | 87.01 Neigh | 0.055003 | 0.055003 | 0.055003 | 0.0 | 3.88 Comm | 0.029695 | 0.029695 | 0.029695 | 0.0 | 2.09 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.09846 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235599 -395.37537 -395.37537 -227.83123 -344.26061 10.542905 -349.77599 -395.37537 0 235600 -395.37546 -395.37546 64.793585 -16.449288 223.83962 -13.009574 -395.37546 0 235700 -395.37704 -395.37704 1.9105201 1.2536807 2.6003932 1.8774864 -395.37704 0 235800 -395.37705 -395.37705 -0.56854419 -0.094056481 -0.42458409 -1.186992 -395.37705 0 235900 -395.37705 -395.37705 -0.018520738 0.065360237 0.28372838 -0.40465083 -395.37705 0 236000 -395.37705 -395.37705 -0.035644794 -0.90976943 0.18917179 0.61366326 -395.37705 0 236100 -395.37705 -395.37705 0.19311324 0.04126179 0.31890194 0.21917598 -395.37705 0 236200 -395.37705 -395.37705 0.082211477 0.16309265 0.13660058 -0.053058794 -395.37705 0 236300 -395.37705 -395.37705 0.43730127 0.57124643 0.59266707 0.14799032 -395.37705 0 236400 -395.37705 -395.37705 -0.0012096611 -0.0050907607 0.0004377803 0.0010239971 -395.37705 0 236500 -395.37705 -395.37705 0.0022680661 0.002293338 0.0023387246 0.0021721358 -395.37705 0 236569 -395.37705 -395.37705 6.4520668e-05 6.7575787e-05 6.5230326e-05 6.0755892e-05 -395.37705 0 Loop time of 1.04886 on 1 procs for 970 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375372844 -395.377054707 -395.377054707 Force two-norm initial, final = 0.599371 1.41865e-07 Force max component initial, final = 0.419778 8.11008e-08 Final line search alpha, max atom move = 1 8.11008e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89597 | 0.89597 | 0.89597 | 0.0 | 85.42 Neigh | 0.034598 | 0.034598 | 0.034598 | 0.0 | 3.30 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 2.85 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.08731 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 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 : 236569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236569 -395.40436 -395.40436 -126.08632 -282.67481 61.765495 -157.34965 -395.40436 0 236600 -395.40468 -395.40468 0.49410585 -0.20219215 0.87032927 0.81418042 -395.40468 0 236700 -395.4047 -395.4047 -0.35524307 -0.36778416 0.015343331 -0.7132884 -395.4047 0 236800 -395.4047 -395.4047 -1.0300067 0.066545324 -1.6251738 -1.5313916 -395.4047 0 236900 -395.4047 -395.4047 -1.2595079 -1.9898748 -1.3827852 -0.40586374 -395.4047 0 237000 -395.4047 -395.4047 0.04872394 -0.81478638 0.31406312 0.64689508 -395.4047 0 237100 -395.4047 -395.4047 0.12234218 0.28666723 -0.046767205 0.12712652 -395.4047 0 237200 -395.4047 -395.4047 -0.028682416 -0.18656629 0.11848889 -0.01796985 -395.4047 0 237300 -395.4047 -395.4047 0.027473846 0.04058976 0.020780548 0.02105123 -395.4047 0 237400 -395.4047 -395.4047 -0.00013584842 -0.00072389092 0.00067765801 -0.00036131235 -395.4047 0 237500 -395.4047 -395.4047 -2.1996223e-05 -0.00010856601 -6.8727293e-06 4.9450072e-05 -395.4047 0 237600 -395.4047 -395.4047 5.4625994e-06 9.2322299e-06 4.9631812e-06 2.192387e-06 -395.4047 0 237700 -395.4047 -395.4047 2.6560546e-07 3.38436e-07 2.4232381e-07 2.1605657e-07 -395.4047 0 237755 -395.4047 -395.4047 3.9768592e-09 4.8482294e-09 5.2553477e-09 1.8270007e-09 -395.4047 0 Loop time of 1.58436 on 1 procs for 1186 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.404359473 -395.404703152 -395.404703152 Force two-norm initial, final = 0.397695 1.48139e-11 Force max component initial, final = 0.339147 6.30265e-12 Final line search alpha, max atom move = 1 6.30265e-12 Iterations, force evaluations = 1186 2371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 86.91 Neigh | 0.015418 | 0.015418 | 0.015418 | 0.0 | 0.97 Comm | 0.038637 | 0.038637 | 0.038637 | 0.0 | 2.44 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.08 Other | | 0.1518 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 237755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237755 -395.4106 -395.4106 16.587875 -112.26477 108.58221 53.446188 -395.4106 0 237800 -395.41074 -395.41074 -1.7576618 -2.5467795 -0.70670371 -2.0195021 -395.41074 0 237900 -395.41074 -395.41074 -0.49907541 -0.36294485 0.069998008 -1.2042794 -395.41074 0 238000 -395.41074 -395.41074 -0.44022456 0.058133418 -1.7237096 0.34490246 -395.41074 0 238100 -395.41074 -395.41074 0.88385217 1.678206 1.0426231 -0.069272513 -395.41074 0 238200 -395.41074 -395.41074 0.029963176 0.039853889 0.02422825 0.025807389 -395.41074 0 238300 -395.41074 -395.41074 0.00044085162 -0.001491686 0.01480324 -0.011988999 -395.41074 0 238400 -395.41074 -395.41074 1.2351264e-05 4.7292193e-05 0.0001081294 -0.0001183678 -395.41074 0 238500 -395.41074 -395.41074 -4.4537718e-05 -5.9810982e-05 -3.76004e-05 -3.6201772e-05 -395.41074 0 238600 -395.41074 -395.41074 -1.0471868e-10 2.36474e-10 3.5495755e-10 -9.0558759e-10 -395.41074 0 238676 -395.41074 -395.41074 2.5361674e-10 -7.2772242e-10 7.9789806e-10 6.9067457e-10 -395.41074 0 Loop time of 1.26678 on 1 procs for 921 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.410597378 -395.410741591 -395.410741591 Force two-norm initial, final = 0.201365 2.71993e-12 Force max component initial, final = 0.134672 9.57008e-13 Final line search alpha, max atom move = 1 9.57008e-13 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1043 | 1.1043 | 1.1043 | 0.0 | 87.17 Neigh | 0.0090923 | 0.0090923 | 0.0090923 | 0.0 | 0.72 Comm | 0.043665 | 0.043665 | 0.043665 | 0.0 | 3.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.08 Other | | 0.1085 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 238676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238676 -395.37114 -395.37114 191.48846 109.30993 187.08925 278.06619 -395.37114 0 238700 -395.37185 -395.37185 8.6397129 -2.7128069 3.2844671 25.347478 -395.37185 0 238800 -395.37193 -395.37193 5.9222415 4.0541897 6.0555437 7.6569911 -395.37193 0 238900 -395.37194 -395.37194 -0.3360067 -0.20613548 -0.35077736 -0.45110726 -395.37194 0 239000 -395.37194 -395.37194 -0.00010005518 -0.10693616 -0.0093174217 0.11595341 -395.37194 0 239100 -395.37194 -395.37194 0.00045765526 0.00054792576 0.00047240903 0.00035263099 -395.37194 0 239200 -395.37194 -395.37194 -8.321427e-05 -3.1038572e-07 -0.00013181464 -0.00011751778 -395.37194 0 239300 -395.37194 -395.37194 9.9207996e-08 2.2167679e-07 4.8845089e-08 2.7102111e-08 -395.37194 0 239400 -395.37194 -395.37194 4.1594283e-09 4.3018025e-09 2.402889e-10 7.9361936e-09 -395.37194 0 239418 -395.37194 -395.37194 -8.3337464e-10 3.5191246e-09 -1.0847283e-09 -4.9345203e-09 -395.37194 0 Loop time of 0.851799 on 1 procs for 742 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.371137914 -395.371936126 -395.371936126 Force two-norm initial, final = 0.430732 7.44377e-12 Force max component initial, final = 0.333571 5.91981e-12 Final line search alpha, max atom move = 1 5.91981e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72323 | 0.72323 | 0.72323 | 0.0 | 84.91 Neigh | 0.029144 | 0.029144 | 0.029144 | 0.0 | 3.42 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.07362 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 Neighbor list builds = 58 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 : 239418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239418 -395.35461 -395.35461 121.83857 31.411687 133.22092 200.88311 -395.35461 0 239500 -395.35518 -395.35518 -1.4525735 -7.7380075 3.1853155 0.19497159 -395.35518 0 239600 -395.35518 -395.35518 0.18035638 0.17069732 0.15103757 0.21933426 -395.35518 0 239700 -395.35518 -395.35518 0.071536257 0.078829361 0.12834154 0.0074378642 -395.35518 0 239800 -395.35518 -395.35518 0.0042638467 -0.14566515 0.10292219 0.055534509 -395.35518 0 239900 -395.35518 -395.35518 -0.00063176705 -0.0031384223 -0.0029143562 0.0041574774 -395.35518 0 240000 -395.35518 -395.35518 -0.00012383139 -0.00038867695 1.8468275e-05 -1.2854858e-06 -395.35518 0 240100 -395.35518 -395.35518 0.00061737743 0.0006336184 0.00069407582 0.00052443808 -395.35518 0 Loop time of 0.965287 on 1 procs for 682 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.354606346 -395.355181985 -395.355181985 Force two-norm initial, final = 0.301761 1.29282e-06 Force max component initial, final = 0.241035 8.32844e-07 Final line search alpha, max atom move = 1 8.32844e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80468 | 0.80468 | 0.80468 | 0.0 | 83.36 Neigh | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.75 Comm | 0.050937 | 0.050937 | 0.050937 | 0.0 | 5.28 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.09197 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 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 : 240100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240100 -395.31843 -395.31843 157.52362 76.914141 131.73618 263.92054 -395.31843 0 240200 -395.31924 -395.31924 0.23862167 1.2835007 0.46204305 -1.0296788 -395.31924 0 240300 -395.31924 -395.31924 -0.06171168 0.23761905 -0.66001934 0.23726525 -395.31924 0 240400 -395.31925 -395.31925 -0.19211034 -0.54360615 -0.23780062 0.20507575 -395.31925 0 240500 -395.31925 -395.31925 0.048710543 0.081054143 0.045971385 0.019106101 -395.31925 0 240600 -395.31925 -395.31925 -0.00084976695 -0.0010325452 -0.00091366955 -0.00060308613 -395.31925 0 240700 -395.31925 -395.31925 4.3333824e-05 -1.5432118e-05 6.5172571e-05 8.026102e-05 -395.31925 0 240800 -395.31925 -395.31925 7.5866015e-08 9.2618343e-08 2.2889574e-07 -9.3916037e-08 -395.31925 0 240900 -395.31925 -395.31925 -6.4926015e-08 -5.1435764e-08 -6.5556654e-08 -7.7785627e-08 -395.31925 0 240960 -395.31925 -395.31925 -3.7935279e-09 -4.3844885e-09 -2.5900322e-09 -4.4060629e-09 -395.31925 0 Loop time of 1.10205 on 1 procs for 860 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.318429696 -395.319245248 -395.319245248 Force two-norm initial, final = 0.376595 9.83473e-12 Force max component initial, final = 0.316715 5.28749e-12 Final line search alpha, max atom move = 1 5.28749e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95267 | 0.95267 | 0.95267 | 0.0 | 86.45 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 1.64 Comm | 0.02878 | 0.02878 | 0.02878 | 0.0 | 2.61 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.09 Other | | 0.1014 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240960 -395.26777 -395.26777 190.6762 111.79067 117.14964 343.08828 -395.26777 0 241000 -395.26904 -395.26904 0.17374565 -0.2892421 -1.0153066 1.8257857 -395.26904 0 241100 -395.26911 -395.26911 -2.7646495 -4.848713 -1.3731119 -2.0721237 -395.26911 0 241200 -395.26911 -395.26911 0.010601716 -0.11747489 0.21941273 -0.070132688 -395.26911 0 241300 -395.26911 -395.26911 -0.12973342 -0.15336608 -0.048620051 -0.18721412 -395.26911 0 241400 -395.26911 -395.26911 -8.2573091e-05 0.00019423202 0.0015303589 -0.0019723102 -395.26911 0 241500 -395.26911 -395.26911 -3.7168637e-07 -1.4272448e-07 5.8701947e-07 -1.5593541e-06 -395.26911 0 241600 -395.26911 -395.26911 7.3003249e-08 1.7639588e-07 -1.4680564e-08 5.7294432e-08 -395.26911 0 241633 -395.26911 -395.26911 2.2360468e-09 -4.2519899e-09 -1.0177298e-08 2.1137428e-08 -395.26911 0 Loop time of 0.849759 on 1 procs for 673 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267771815 -395.269110449 -395.269110449 Force two-norm initial, final = 0.468034 4.63536e-11 Force max component initial, final = 0.411792 2.53699e-11 Final line search alpha, max atom move = 1 2.53699e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72975 | 0.72975 | 0.72975 | 0.0 | 85.88 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.11 Comm | 0.02328 | 0.02328 | 0.02328 | 0.0 | 2.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.06952 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23935 ave 23935 max 23935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23935 Ave neighs/atom = 206.336 Neighbor list builds = 50 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 : 241633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241633 -395.21293 -395.21293 220.18269 153.09203 94.03104 413.42499 -395.21293 0 241700 -395.21485 -395.21485 3.6309138 4.408131 3.3065522 3.1780582 -395.21485 0 241800 -395.21491 -395.21491 -0.17740795 0.88307795 1.2965659 -2.7118677 -395.21491 0 241900 -395.21491 -395.21491 -0.31395486 -0.48463285 -0.11207628 -0.34515546 -395.21491 0 242000 -395.21491 -395.21491 -0.11300562 -0.33272065 0.069690277 -0.075986493 -395.21491 0 242100 -395.21491 -395.21491 -0.029808285 0.039471997 -0.0038363387 -0.12506051 -395.21491 0 242200 -395.21491 -395.21491 -0.059329139 -0.079847804 -0.16525362 0.067114011 -395.21491 0 242300 -395.21491 -395.21491 -0.032854949 -0.045045798 -0.089268233 0.035749184 -395.21491 0 242400 -395.21491 -395.21491 0.0050177219 -0.068522873 0.14649218 -0.06291614 -395.21491 0 242500 -395.21491 -395.21491 -5.0734497e-07 0.0003395518 -0.00078041618 0.00043934234 -395.21491 0 242600 -395.21491 -395.21491 0.00010886141 0.00041834257 7.842413e-05 -0.00017018248 -395.21491 0 242700 -395.21491 -395.21491 5.784148e-06 -0.0013347135 0.0014939687 -0.00014190273 -395.21491 0 242800 -395.21491 -395.21491 1.1232399e-08 8.2219491e-09 8.4269784e-09 1.7048268e-08 -395.21491 0 242900 -395.21491 -395.21491 -1.0872927e-08 -1.9763885e-08 -8.3146152e-09 -4.5402815e-09 -395.21491 0 243000 -395.21491 -395.21491 5.9849794e-09 4.7240026e-09 3.636772e-09 9.5941635e-09 -395.21491 0 243100 -395.21491 -395.21491 -3.1928748e-09 -1.8188436e-09 -2.1535973e-09 -5.6061835e-09 -395.21491 0 243135 -395.21491 -395.21491 3.8883734e-09 4.6508781e-09 4.1192918e-09 2.8949502e-09 -395.21491 0 Loop time of 1.92852 on 1 procs for 1502 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.212932557 -395.21491008 -395.21491008 Force two-norm initial, final = 0.55598 8.31054e-12 Force max component initial, final = 0.496327 5.58454e-12 Final line search alpha, max atom move = 1 5.58454e-12 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 86.04 Neigh | 0.039087 | 0.039087 | 0.039087 | 0.0 | 2.03 Comm | 0.062834 | 0.062834 | 0.062834 | 0.0 | 3.26 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.02 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.09 Other | | 0.1652 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 70 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 : 243135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243135 -395.16189 -395.16189 155.81331 91.146144 58.796129 317.49765 -395.16189 0 243200 -395.16295 -395.16295 -6.8638012 -9.5250419 -2.5561947 -8.5101669 -395.16295 0 243300 -395.16298 -395.16298 0.99621587 1.98652 0.11330573 0.88882188 -395.16298 0 243400 -395.16298 -395.16298 0.52718851 -0.13780401 0.62964742 1.0897221 -395.16298 0 243500 -395.16298 -395.16298 0.01397744 -0.010342137 0.026834435 0.025440021 -395.16298 0 243600 -395.16298 -395.16298 -0.00017315606 0.0017155615 -0.00062690304 -0.0016081267 -395.16298 0 243675 -395.16298 -395.16298 0.0020168443 0.0016239623 0.0029928333 0.0014337374 -395.16298 0 Loop time of 0.811221 on 1 procs for 540 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161892429 -395.162981555 -395.162981555 Force two-norm initial, final = 0.413487 4.44474e-06 Force max component initial, final = 0.381271 3.59505e-06 Final line search alpha, max atom move = 1 3.59505e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67561 | 0.67561 | 0.67561 | 0.0 | 83.28 Neigh | 0.053364 | 0.053364 | 0.053364 | 0.0 | 6.58 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 2.55 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.08 Other | | 0.06089 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 55 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 : 243675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243675 -395.11474 -395.11474 89.746241 21.47511 25.714831 222.04878 -395.11474 0 243700 -395.11515 -395.11515 -4.194832 -14.613154 4.2201159 -2.1914575 -395.11515 0 243800 -395.11521 -395.11521 -0.52952078 1.6145853 -2.5528757 -0.650272 -395.11521 0 243900 -395.11521 -395.11521 -0.066459725 -0.37970865 0.11430239 0.06602709 -395.11521 0 244000 -395.11521 -395.11521 -0.0009769175 0.0068624629 0.011579114 -0.021372329 -395.11521 0 244100 -395.11521 -395.11521 -0.00095813509 -0.00077635569 -0.0011002755 -0.00099777406 -395.11521 0 244200 -395.11521 -395.11521 -8.3619969e-07 -7.3072652e-07 -1.042874e-06 -7.3499854e-07 -395.11521 0 244300 -395.11521 -395.11521 5.4133832e-09 -1.1810863e-09 7.5138179e-09 9.9074178e-09 -395.11521 0 244325 -395.11521 -395.11521 -8.2291686e-09 -8.9900518e-09 -2.0464939e-08 4.7674849e-09 -395.11521 0 Loop time of 0.835508 on 1 procs for 650 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114744469 -395.115208314 -395.115208314 Force two-norm initial, final = 0.275607 2.82946e-11 Force max component initial, final = 0.266704 2.45853e-11 Final line search alpha, max atom move = 1 2.45853e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71782 | 0.71782 | 0.71782 | 0.0 | 85.91 Neigh | 0.027624 | 0.027624 | 0.027624 | 0.0 | 3.31 Comm | 0.022569 | 0.022569 | 0.022569 | 0.0 | 2.70 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.06668 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 50 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 : 244325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244325 -395.07503 -395.07503 57.80924 -7.287557 7.6672224 173.04805 -395.07503 0 244400 -395.07526 -395.07526 -0.034861946 -2.5606142 4.2387284 -1.7827 -395.07526 0 244500 -395.07526 -395.07526 1.2358149 1.6795629 1.8860328 0.14184888 -395.07526 0 244600 -395.07526 -395.07526 -0.00025981888 0.0017499185 -0.0023843913 -0.00014498383 -395.07526 0 244700 -395.07526 -395.07526 0.0064415668 0.0037100342 0.0041570912 0.011457575 -395.07526 0 244800 -395.07526 -395.07526 -2.7960947e-07 -2.6887423e-07 -2.6985059e-07 -3.0010358e-07 -395.07526 0 244900 -395.07526 -395.07526 -6.1696035e-09 -2.7750271e-09 5.6553138e-09 -2.1389097e-08 -395.07526 0 244938 -395.07526 -395.07526 3.4294529e-10 -4.5157805e-11 4.5781841e-11 1.0282118e-09 -395.07526 0 Loop time of 1.00581 on 1 procs for 613 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075026926 -395.075262931 -395.075262931 Force two-norm initial, final = 0.211316 2.60955e-12 Force max component initial, final = 0.207874 1.23502e-12 Final line search alpha, max atom move = 1 1.23502e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8812 | 0.8812 | 0.8812 | 0.0 | 87.61 Neigh | 0.030187 | 0.030187 | 0.030187 | 0.0 | 3.00 Comm | 0.021338 | 0.021338 | 0.021338 | 0.0 | 2.12 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.07232 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 58 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 : 244938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244938 -395.04654 -395.04654 49.889495 -6.3220663 8.8670572 147.1235 -395.04654 0 245000 -395.04667 -395.04667 15.153731 25.031187 14.771018 5.6589887 -395.04667 0 245100 -395.04668 -395.04668 0.63928228 0.42160255 0.33901073 1.1572336 -395.04668 0 245200 -395.04668 -395.04668 0.0026532149 -0.19251338 0.45597657 -0.25550355 -395.04668 0 245300 -395.04668 -395.04668 -0.2946631 -0.65595959 -1.3222541 1.0942244 -395.04668 0 245400 -395.04668 -395.04668 0.016436561 0.029222672 0.023949922 -0.0038629112 -395.04668 0 245500 -395.04668 -395.04668 0.0061875379 0.011552999 0.0084206336 -0.0014110187 -395.04668 0 245600 -395.04668 -395.04668 0.00037564072 0.00055892234 0.00045288819 0.00011511163 -395.04668 0 245700 -395.04668 -395.04668 5.365692e-06 4.6122143e-06 6.0551674e-06 5.4296942e-06 -395.04668 0 245753 -395.04668 -395.04668 1.3335798e-07 1.3486977e-07 1.3568161e-07 1.2952257e-07 -395.04668 0 Loop time of 1.19092 on 1 procs for 815 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.046541933 -395.046682005 -395.046682005 Force two-norm initial, final = 0.178716 2.81215e-10 Force max component initial, final = 0.176746 1.63022e-10 Final line search alpha, max atom move = 1 1.63022e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 88.49 Neigh | 0.017179 | 0.017179 | 0.017179 | 0.0 | 1.44 Comm | 0.028385 | 0.028385 | 0.028385 | 0.0 | 2.38 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.08 Other | | 0.09045 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245753 -395.03159 -395.03159 46.966029 3.3713667 14.520271 123.00645 -395.03159 0 245800 -395.03167 -395.03167 11.938213 4.6830709 14.239136 16.892431 -395.03167 0 245900 -395.03167 -395.03167 -0.060295114 -0.019093302 -0.036830214 -0.12496183 -395.03167 0 246000 -395.03167 -395.03167 -0.065086228 -0.060564235 -0.09047042 -0.044224028 -395.03167 0 246100 -395.03167 -395.03167 -0.05270779 -0.049993374 -0.28226674 0.17413674 -395.03167 0 246200 -395.03167 -395.03167 -0.00052306688 -0.00060148613 -0.00044435461 -0.0005233599 -395.03167 0 246300 -395.03167 -395.03167 -3.0335622e-08 -7.7965566e-08 -2.131697e-07 2.001284e-07 -395.03167 0 246400 -395.03167 -395.03167 3.3475093e-08 3.5749243e-08 1.5501537e-08 4.9174499e-08 -395.03167 0 246500 -395.03167 -395.03167 -2.0456104e-09 -3.8275321e-09 -9.6524231e-10 -1.3440568e-09 -395.03167 0 246508 -395.03167 -395.03167 2.3614663e-10 1.7736274e-10 -1.0645382e-09 1.5956153e-09 -395.03167 0 Loop time of 1.10395 on 1 procs for 755 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031593028 -395.031674419 -395.031674419 Force two-norm initial, final = 0.149562 3.35424e-12 Force max component initial, final = 0.147784 1.91691e-12 Final line search alpha, max atom move = 1 1.91691e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95346 | 0.95346 | 0.95346 | 0.0 | 86.37 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 2.01 Comm | 0.025214 | 0.025214 | 0.025214 | 0.0 | 2.28 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.015915 | 0.015915 | 0.015915 | 0.0 | 1.44 Other | | 0.08691 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246508 -395.03098 -395.03098 37.295979 6.9276014 19.879009 85.081325 -395.03098 0 246600 -395.03102 -395.03102 -0.45201634 -4.5417523 0.81721589 2.3684874 -395.03102 0 246700 -395.03102 -395.03102 -0.069506944 -0.022413366 0.015711318 -0.20181878 -395.03102 0 246800 -395.03102 -395.03102 -0.043319189 -0.065479994 -0.083735918 0.019258345 -395.03102 0 246900 -395.03102 -395.03102 0.050607474 0.61561532 0.03793145 -0.50172435 -395.03102 0 247000 -395.03102 -395.03102 0.00095662209 -0.0043784085 0.00266141 0.0045868647 -395.03102 0 247100 -395.03102 -395.03102 -0.00035657741 0.0043229885 -0.0014678138 -0.003924907 -395.03102 0 247200 -395.03102 -395.03102 0.00042087877 0.00049210018 -0.00017764409 0.00094818023 -395.03102 0 247300 -395.03102 -395.03102 4.6886799e-07 4.6589916e-07 4.5313424e-07 4.8757055e-07 -395.03102 0 247400 -395.03102 -395.03102 -7.3982343e-10 2.6929056e-10 -1.7051968e-09 -7.8356403e-10 -395.03102 0 247483 -395.03102 -395.03102 -5.1033638e-11 -1.2898633e-09 3.373332e-10 7.9942918e-10 -395.03102 0 Loop time of 1.72847 on 1 procs for 975 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0309785 -395.031023101 -395.031023101 Force two-norm initial, final = 0.106462 1.97335e-12 Force max component initial, final = 0.102227 1.54992e-12 Final line search alpha, max atom move = 1 1.54992e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5542 | 1.5542 | 1.5542 | 0.0 | 89.92 Neigh | 0.015847 | 0.015847 | 0.015847 | 0.0 | 0.92 Comm | 0.058889 | 0.058889 | 0.058889 | 0.0 | 3.41 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.09826 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247483 -395.04333 -395.04333 -1.0649931 -20.406739 4.7230992 12.48866 -395.04333 0 247500 -395.04342 -395.04342 0.75490005 1.2652257 0.71961235 0.2798621 -395.04342 0 247600 -395.04342 -395.04342 -0.20091537 0.61158707 -0.83385355 -0.38047961 -395.04342 0 247700 -395.04342 -395.04342 -0.031086064 -0.055623386 -0.044668005 0.0070331996 -395.04342 0 247800 -395.04342 -395.04342 -0.38286027 -0.33239637 -0.42542689 -0.39075756 -395.04342 0 247900 -395.04342 -395.04342 -0.11442308 -0.093808422 -0.094704881 -0.15475592 -395.04342 0 248000 -395.04342 -395.04342 0.0048999672 0.0076696375 0.0021742419 0.0048560221 -395.04342 0 248100 -395.04342 -395.04342 -0.00036701319 -0.00029670511 -0.00036111191 -0.00044322255 -395.04342 0 248200 -395.04342 -395.04342 -4.0503859e-07 -3.1348215e-05 3.2394364e-05 -2.2612647e-06 -395.04342 0 248259 -395.04342 -395.04342 6.7489777e-08 6.2957801e-08 5.5826263e-08 8.3685266e-08 -395.04342 0 Loop time of 0.927629 on 1 procs for 776 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043333702 -395.043420898 -395.043420898 Force two-norm initial, final = 0.0431623 1.60925e-10 Force max component initial, final = 0.0245203 1.00551e-10 Final line search alpha, max atom move = 1 1.00551e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81413 | 0.81413 | 0.81413 | 0.0 | 87.76 Neigh | 0.003865 | 0.003865 | 0.003865 | 0.0 | 0.42 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.45 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.086 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 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 : 248259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248259 -395.06544 -395.06544 -68.330518 -80.357976 -30.309211 -94.324366 -395.06544 0 248300 -395.06582 -395.06582 3.4529274 5.1491206 -1.7901077 6.9997691 -395.06582 0 248400 -395.06584 -395.06584 0.072585414 -0.12262606 0.38551623 -0.045133919 -395.06584 0 248500 -395.06584 -395.06584 -0.27288339 -0.30410627 0.14236659 -0.6569105 -395.06584 0 248600 -395.06584 -395.06584 -0.2677788 -0.34901693 -0.054275287 -0.40004419 -395.06584 0 248700 -395.06584 -395.06584 -0.083050035 -0.10446989 -0.015230707 -0.12944951 -395.06584 0 248800 -395.06584 -395.06584 0.0028527595 0.0039054188 0.0020872712 0.0025655886 -395.06584 0 248900 -395.06584 -395.06584 7.7980799e-05 6.3154204e-05 0.00010924156 6.1546632e-05 -395.06584 0 249000 -395.06584 -395.06584 6.0120764e-09 -1.03539e-07 -1.8790708e-08 1.4036593e-07 -395.06584 0 249088 -395.06584 -395.06584 -7.5803912e-09 2.0192891e-08 -1.5885416e-08 -2.7048649e-08 -395.06584 0 Loop time of 1.06922 on 1 procs for 829 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065444901 -395.065840162 -395.065840162 Force two-norm initial, final = 0.164254 4.51441e-11 Force max component initial, final = 0.113337 3.24992e-11 Final line search alpha, max atom move = 1 3.24992e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93392 | 0.93392 | 0.93392 | 0.0 | 87.35 Neigh | 0.019293 | 0.019293 | 0.019293 | 0.0 | 1.80 Comm | 0.039048 | 0.039048 | 0.039048 | 0.0 | 3.65 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.08 Other | | 0.07593 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 36 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 : 249088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249088 -395.09463 -395.09463 -157.40592 -160.49642 -74.363718 -237.35763 -395.09463 0 249100 -395.09571 -395.09571 -152.41922 -97.570724 -216.43953 -143.2474 -395.09571 0 249200 -395.09598 -395.09598 -1.6480399 -1.3115214 5.5135377 -9.1461361 -395.09598 0 249300 -395.09599 -395.09599 0.53553601 0.66469272 0.75908854 0.18282676 -395.09599 0 249400 -395.09599 -395.09599 1.1540612 2.1587125 1.5576022 -0.25413111 -395.09599 0 249500 -395.09599 -395.09599 0.46549629 0.66806392 0.75376708 -0.025342122 -395.09599 0 249600 -395.09599 -395.09599 -1.147671 -0.36662841 -1.0566624 -2.0197223 -395.09599 0 249700 -395.09599 -395.09599 -0.089751209 -0.1415798 -0.13523053 0.0075567055 -395.09599 0 249800 -395.09599 -395.09599 -0.23849688 -0.27688377 -0.20756294 -0.23104393 -395.09599 0 249868 -395.09599 -395.09599 0.0016496272 -0.0029438924 0.0104268 -0.0025340259 -395.09599 0 Loop time of 1.19336 on 1 procs for 780 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094629923 -395.095991799 -395.095991799 Force two-norm initial, final = 0.369385 1.34316e-05 Force max component initial, final = 0.285163 1.2522e-05 Final line search alpha, max atom move = 1 1.2522e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 86.93 Neigh | 0.024744 | 0.024744 | 0.024744 | 0.0 | 2.07 Comm | 0.025025 | 0.025025 | 0.025025 | 0.0 | 2.10 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.1053 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 249868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249868 -395.1298 -395.1298 -197.28284 -170.65618 -112.59999 -308.59236 -395.1298 0 249900 -395.1314 -395.1314 -8.4839034 38.105364 -31.722355 -31.834719 -395.1314 0 250000 -395.13153 -395.13153 6.467603 -0.643781 10.181106 9.8654841 -395.13153 0 250100 -395.13154 -395.13154 0.0064918252 -0.012489524 -0.0031565695 0.035121569 -395.13154 0 250200 -395.13154 -395.13154 -6.606951e-05 0.00024674769 -0.00060114619 0.00015618997 -395.13154 0 250300 -395.13154 -395.13154 6.4856467e-06 4.5939699e-06 9.5727867e-06 5.2901835e-06 -395.13154 0 250400 -395.13154 -395.13154 2.7110861e-08 3.5825025e-08 2.1835889e-08 2.3671668e-08 -395.13154 0 250500 -395.13154 -395.13154 4.0265847e-10 5.7278583e-10 1.1265448e-10 5.2253511e-10 -395.13154 0 250533 -395.13154 -395.13154 -2.9322813e-09 -2.7454367e-09 -5.2868441e-09 -7.645629e-10 -395.13154 0 Loop time of 1.32321 on 1 procs for 665 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129798965 -395.131537637 -395.131537637 Force two-norm initial, final = 0.459656 7.25799e-12 Force max component initial, final = 0.37064 6.34749e-12 Final line search alpha, max atom move = 1 6.34749e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 84.12 Neigh | 0.039781 | 0.039781 | 0.039781 | 0.0 | 3.01 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 2.00 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1428 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250533 -395.16225 -395.16225 -155.06517 -92.171112 -137.71679 -235.3076 -395.16225 0 250600 -395.16313 -395.16313 -1.0466071 -1.9872709 -0.25375152 -0.89879889 -395.16313 0 250700 -395.16314 -395.16314 -0.11940163 -0.14230015 -0.012177306 -0.20372744 -395.16314 0 250800 -395.16314 -395.16314 -0.015997408 -0.014793354 -0.013453987 -0.019744883 -395.16314 0 250900 -395.16314 -395.16314 2.9966267e-05 -0.0017597829 -0.0080899493 0.009939631 -395.16314 0 251000 -395.16314 -395.16314 1.3466511e-05 3.4663962e-05 3.6433396e-05 -3.0697826e-05 -395.16314 0 251100 -395.16314 -395.16314 2.2770277e-07 6.4285079e-07 -3.6240835e-07 4.0266588e-07 -395.16314 0 251200 -395.16314 -395.16314 1.9726522e-07 2.2844375e-07 1.6914094e-07 1.9421097e-07 -395.16314 0 251270 -395.16314 -395.16314 -3.5310213e-09 -3.5840527e-09 8.6718199e-10 -7.8761933e-09 -395.16314 0 Loop time of 1.31988 on 1 procs for 737 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162252287 -395.163141977 -395.163141977 Force two-norm initial, final = 0.356278 1.3721e-11 Force max component initial, final = 0.282532 9.45648e-12 Final line search alpha, max atom move = 1 9.45648e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 82.88 Neigh | 0.063597 | 0.063597 | 0.063597 | 0.0 | 4.82 Comm | 0.044994 | 0.044994 | 0.044994 | 0.0 | 3.41 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.06 Other | | 0.1164 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 58 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 : 251270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251270 -395.18263 -395.18263 -120.11735 -29.877989 -145.95152 -184.52255 -395.18263 0 251300 -395.18312 -395.18312 31.075827 8.7665016 59.948025 24.512953 -395.18312 0 251400 -395.18318 -395.18318 0.1644956 -0.081910226 0.044622129 0.53077491 -395.18318 0 251500 -395.18318 -395.18318 0.0016320369 0.0029357787 0.025443629 -0.023483297 -395.18318 0 251600 -395.18318 -395.18318 0.00026883247 0.0015047623 -0.00063678943 -6.1475476e-05 -395.18318 0 251700 -395.18318 -395.18318 6.118584e-05 7.3954835e-05 5.0897469e-05 5.8705216e-05 -395.18318 0 251800 -395.18318 -395.18318 -8.7849019e-08 -3.2433161e-06 -4.5697659e-08 3.0254667e-06 -395.18318 0 251900 -395.18318 -395.18318 9.7178011e-08 6.6659714e-08 1.2253133e-07 1.0234299e-07 -395.18318 0 251992 -395.18318 -395.18318 -2.4036606e-09 -7.0606519e-10 -3.6347424e-09 -2.8701744e-09 -395.18318 0 Loop time of 1.133 on 1 procs for 722 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182627447 -395.183176671 -395.183176671 Force two-norm initial, final = 0.292259 5.73729e-12 Force max component initial, final = 0.221505 4.36295e-12 Final line search alpha, max atom move = 1 4.36295e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99279 | 0.99279 | 0.99279 | 0.0 | 87.62 Neigh | 0.024003 | 0.024003 | 0.024003 | 0.0 | 2.12 Comm | 0.027737 | 0.027737 | 0.027737 | 0.0 | 2.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.07 Other | | 0.0875 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 251992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251992 -395.18906 -395.18906 -54.055595 77.050199 -125.50923 -113.70776 -395.18906 0 252000 -395.18924 -395.18924 -5.7325982 -12.381707 -0.53654188 -4.279546 -395.18924 0 252100 -395.18931 -395.18931 0.60015599 0.52079124 1.0846845 0.19499222 -395.18931 0 252200 -395.18931 -395.18931 0.017410826 0.082911198 -0.03054878 -0.00012993998 -395.18931 0 252300 -395.18931 -395.18931 0.17153562 0.16591828 0.01789323 0.33079536 -395.18931 0 252400 -395.18931 -395.18931 1.1298384e-05 -0.0012506809 0.0044344918 -0.0031499157 -395.18931 0 252500 -395.18931 -395.18931 8.1557161e-05 0.00010838221 4.8661761e-05 8.7627517e-05 -395.18931 0 252600 -395.18931 -395.18931 4.8128774e-06 9.2189389e-06 4.5711896e-06 6.4850378e-07 -395.18931 0 252700 -395.18931 -395.18931 2.3171423e-08 -9.6790763e-07 1.0598682e-06 -2.2446289e-08 -395.18931 0 252800 -395.18931 -395.18931 2.1415148e-09 1.6125805e-09 1.7805236e-09 3.0314403e-09 -395.18931 0 252900 -395.18931 -395.18931 2.7079577e-09 4.4627885e-09 3.6735122e-09 -1.2427709e-11 -395.18931 0 252913 -395.18931 -395.18931 -2.7550101e-09 -3.0480208e-09 -3.330123e-09 -1.8868865e-09 -395.18931 0 Loop time of 1.62146 on 1 procs for 921 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189061209 -395.189310378 -395.189310378 Force two-norm initial, final = 0.22702 6.93564e-12 Force max component initial, final = 0.150637 3.99711e-12 Final line search alpha, max atom move = 1 3.99711e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 88.37 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 1.38 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 2.13 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.07 Other | | 0.1302 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 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 : 252913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252913 -395.18113 -395.18113 64.200446 248.19927 -87.015088 31.417156 -395.18113 0 253000 -395.18125 -395.18125 -0.5103682 -1.4339932 0.72245859 -0.81956999 -395.18125 0 253100 -395.18125 -395.18125 0.2091132 0.6035129 0.20779082 -0.18396412 -395.18125 0 253200 -395.18125 -395.18125 0.15915309 0.56560639 0.037205597 -0.12535272 -395.18125 0 253300 -395.18125 -395.18125 0.0060467274 -0.060074357 -0.0035564164 0.081770955 -395.18125 0 253400 -395.18125 -395.18125 -0.067868285 -0.079241488 -0.079895744 -0.044467622 -395.18125 0 253500 -395.18125 -395.18125 1.5612622e-05 -6.8388908e-05 5.4353514e-05 6.0873261e-05 -395.18125 0 253600 -395.18125 -395.18125 -2.5231549e-07 -3.912876e-07 5.1308101e-08 -4.1696695e-07 -395.18125 0 253700 -395.18125 -395.18125 -1.3572678e-09 4.7609187e-09 1.226853e-08 -2.1101252e-08 -395.18125 0 253800 -395.18125 -395.18125 -2.1310984e-09 -6.1587044e-09 -1.0247812e-08 1.0013221e-08 -395.18125 0 253900 -395.18125 -395.18125 -5.4670738e-09 -5.339187e-09 -4.4979745e-09 -6.5640599e-09 -395.18125 0 253936 -395.18125 -395.18125 4.0518159e-09 7.2391381e-09 4.9777496e-09 -6.144003e-11 -395.18125 0 Loop time of 1.52532 on 1 procs for 1023 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.18113067 -395.18125449 -395.18125449 Force two-norm initial, final = 0.318604 1.07457e-11 Force max component initial, final = 0.297862 8.68554e-12 Final line search alpha, max atom move = 1 8.68554e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 88.92 Neigh | 0.0065939 | 0.0065939 | 0.0065939 | 0.0 | 0.43 Comm | 0.036899 | 0.036899 | 0.036899 | 0.0 | 2.42 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.08 Other | | 0.1241 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 253936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253936 -395.15949 -395.15949 158.29081 333.56002 -53.608286 194.9207 -395.15949 0 254000 -395.16032 -395.16032 20.935185 48.575719 32.959181 -18.729345 -395.16032 0 254100 -395.16034 -395.16034 -0.99225157 0.41210266 1.2012561 -4.5901135 -395.16034 0 254200 -395.16034 -395.16034 -0.056088037 -0.086750513 -0.20873293 0.12721933 -395.16034 0 254300 -395.16034 -395.16034 -0.10738487 -0.15592416 -0.083856573 -0.082373862 -395.16034 0 254400 -395.16034 -395.16034 0.001397859 -0.00018795377 0.0081475394 -0.0037660086 -395.16034 0 254500 -395.16034 -395.16034 -0.041890811 -0.043062224 -0.021169254 -0.061440955 -395.16034 0 254600 -395.16034 -395.16034 -0.00033440849 -0.0030543009 -0.00016986614 0.0022209416 -395.16034 0 254700 -395.16034 -395.16034 -0.002102268 -0.0039922891 -0.0010005379 -0.0013139772 -395.16034 0 254800 -395.16034 -395.16034 1.1719876e-08 7.0137946e-07 -1.7823533e-06 1.1161334e-06 -395.16034 0 254892 -395.16034 -395.16034 1.489698e-08 4.8802783e-09 2.8851734e-08 1.0958927e-08 -395.16034 0 Loop time of 1.68344 on 1 procs for 956 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159488842 -395.160343145 -395.160343145 Force two-norm initial, final = 0.47396 3.93055e-11 Force max component initial, final = 0.40034 3.46457e-11 Final line search alpha, max atom move = 1 3.46457e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 86.85 Neigh | 0.020942 | 0.020942 | 0.020942 | 0.0 | 1.24 Comm | 0.049068 | 0.049068 | 0.049068 | 0.0 | 2.91 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.06 Other | | 0.1501 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 254892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254892 -395.1288 -395.1288 187.09753 316.685 -39.493335 284.10093 -395.1288 0 254900 -395.12995 -395.12995 12.308388 53.895638 23.673965 -40.644441 -395.12995 0 255000 -395.13042 -395.13042 -6.9626869 11.327775 -29.76738 -2.4484557 -395.13042 0 255100 -395.13044 -395.13044 -0.011489422 0.10466366 0.029184866 -0.1683168 -395.13044 0 255200 -395.13044 -395.13044 0.0042418063 0.0047448569 -0.00111832 0.0090988821 -395.13044 0 255300 -395.13044 -395.13044 -0.0014670575 -0.0010292555 -0.0012292973 -0.0021426197 -395.13044 0 255400 -395.13044 -395.13044 -0.00014347119 6.9416583e-05 -0.0001760997 -0.00032373047 -395.13044 0 255500 -395.13044 -395.13044 -3.9200872e-09 -2.6990819e-09 7.0766642e-08 -7.9827822e-08 -395.13044 0 255600 -395.13044 -395.13044 -6.2490843e-09 -1.0926603e-08 5.8710518e-09 -1.3691702e-08 -395.13044 0 255609 -395.13044 -395.13044 6.252681e-09 6.7020245e-09 3.6554804e-09 8.400538e-09 -395.13044 0 Loop time of 0.949476 on 1 procs for 717 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128801191 -395.130435497 -395.130435497 Force two-norm initial, final = 0.524324 1.3843e-11 Force max component initial, final = 0.380189 1.00858e-11 Final line search alpha, max atom move = 1 1.00858e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78368 | 0.78368 | 0.78368 | 0.0 | 82.54 Neigh | 0.050203 | 0.050203 | 0.050203 | 0.0 | 5.29 Comm | 0.040908 | 0.040908 | 0.040908 | 0.0 | 4.31 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.08 Other | | 0.07377 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 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 : 255609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255609 -395.09157 -395.09157 171.35275 240.30369 -25.101613 298.85616 -395.09157 0 255700 -395.09335 -395.09335 -14.861255 -9.659164 -27.271939 -7.652661 -395.09335 0 255800 -395.09337 -395.09337 0.091918979 -0.49662003 0.32409441 0.44828257 -395.09337 0 255900 -395.09337 -395.09337 -0.010280696 -0.084233671 0.033662377 0.019729206 -395.09337 0 256000 -395.09337 -395.09337 0.051372156 0.035338212 0.053544663 0.065233593 -395.09337 0 256100 -395.09337 -395.09337 4.5740266e-06 0.00011516693 1.5173914e-05 -0.00011661877 -395.09337 0 256149 -395.09337 -395.09337 -0.0001597581 -0.00049113073 -6.3276467e-05 7.51329e-05 -395.09337 0 Loop time of 0.783648 on 1 procs for 540 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091573387 -395.093371333 -395.093371333 Force two-norm initial, final = 0.476807 6.04222e-07 Force max component initial, final = 0.358902 5.89876e-07 Final line search alpha, max atom move = 1 5.89876e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64748 | 0.64748 | 0.64748 | 0.0 | 82.62 Neigh | 0.0419 | 0.0419 | 0.0419 | 0.0 | 5.35 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 4.62 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.0574 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256149 -395.04706 -395.04706 106.65159 62.305677 -6.483033 264.13212 -395.04706 0 256200 -395.04857 -395.04857 -1.318962 -0.0087191815 -2.0786255 -1.8695414 -395.04857 0 256300 -395.04861 -395.04861 -0.56241887 0.46578235 -2.2861052 0.13306626 -395.04861 0 256400 -395.04861 -395.04861 -0.061511711 -0.15887782 -0.020040667 -0.0056166432 -395.04861 0 256500 -395.04861 -395.04861 0.0043695488 0.013486738 0.0030475761 -0.0034256678 -395.04861 0 256541 -395.04861 -395.04861 -0.00015620999 -7.4991313e-05 -0.00020738479 -0.00018625386 -395.04861 0 Loop time of 0.623086 on 1 procs for 392 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047064245 -395.048613749 -395.048613749 Force two-norm initial, final = 0.346108 8.49895e-07 Force max component initial, final = 0.317298 2.49189e-07 Final line search alpha, max atom move = 1 2.49189e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46898 | 0.46898 | 0.46898 | 0.0 | 75.27 Neigh | 0.077816 | 0.077816 | 0.077816 | 0.0 | 12.49 Comm | 0.031673 | 0.031673 | 0.031673 | 0.0 | 5.08 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.04407 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 68 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 : 256541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256541 -394.99467 -394.99467 31.695885 -154.30218 10.893572 238.49626 -394.99467 0 256600 -394.99621 -394.99621 -6.0303085 -25.089769 -1.22803 8.2268732 -394.99621 0 256700 -394.99624 -394.99624 0.07062501 -0.060818021 0.23888531 0.033807742 -394.99624 0 256800 -394.99624 -394.99624 0.27243917 0.14803776 0.26501747 0.40426229 -394.99624 0 256900 -394.99624 -394.99624 -0.036085983 0.34852698 -0.56044505 0.10366011 -394.99624 0 257000 -394.99624 -394.99624 0.050059554 0.060171338 0.040565874 0.049441449 -394.99624 0 257100 -394.99624 -394.99624 -0.00083106217 0.002064658 -0.0040859755 -0.00047186901 -394.99624 0 257200 -394.99624 -394.99624 -0.0025893159 0.0082522165 -0.017259647 0.0012394828 -394.99624 0 257300 -394.99624 -394.99624 -0.0061456695 -0.0072643463 -0.013096125 0.0019234629 -394.99624 0 257400 -394.99624 -394.99624 -0.00012138485 -0.00028598079 7.964e-06 -8.6137754e-05 -394.99624 0 257500 -394.99624 -394.99624 -3.8083955e-06 1.7366076e-10 -5.6950727e-06 -5.7302874e-06 -394.99624 0 257600 -394.99624 -394.99624 8.2545541e-09 -8.6806118e-09 1.3169837e-08 2.0274437e-08 -394.99624 0 257700 -394.99624 -394.99624 3.4797802e-09 4.148109e-09 -3.2381485e-09 9.5293799e-09 -394.99624 0 257782 -394.99624 -394.99624 2.0072929e-09 -4.0702021e-09 2.6456298e-09 7.446451e-09 -394.99624 0 Loop time of 1.79853 on 1 procs for 1241 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99467245 -394.996235775 -394.996235775 Force two-norm initial, final = 0.360585 1.17624e-11 Force max component initial, final = 0.286561 8.94533e-12 Final line search alpha, max atom move = 1 8.94533e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 86.13 Neigh | 0.042274 | 0.042274 | 0.042274 | 0.0 | 2.35 Comm | 0.07428 | 0.07428 | 0.07428 | 0.0 | 4.13 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.07 Other | | 0.1314 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257782 -394.93727 -394.93727 32.06037 -233.22524 33.849393 295.55696 -394.93727 0 257800 -394.93951 -394.93951 107.79769 187.21887 34.765768 101.40844 -394.93951 0 257900 -394.93983 -394.93983 9.4592391 5.3643159 13.648378 9.3650232 -394.93983 0 258000 -394.93983 -394.93983 0.55591048 0.32699461 0.90534662 0.4353902 -394.93983 0 258100 -394.93984 -394.93984 0.26143637 -0.057078357 0.66552545 0.17586201 -394.93984 0 258200 -394.93984 -394.93984 0.37228933 -0.15147511 0.50312117 0.76522194 -394.93984 0 258300 -394.93984 -394.93984 -0.0016447201 0.011355716 0.0039498743 -0.02023975 -394.93984 0 258400 -394.93984 -394.93984 -7.3940292e-05 -0.00029874001 0.00018792587 -0.00011100674 -394.93984 0 258500 -394.93984 -394.93984 -1.240658e-06 5.500079e-07 3.1599791e-06 -7.4319609e-06 -394.93984 0 258600 -394.93984 -394.93984 4.5315585e-08 3.5226823e-08 5.5985246e-08 4.4734685e-08 -394.93984 0 258700 -394.93984 -394.93984 -9.2638475e-09 -7.138337e-09 -7.9416813e-09 -1.2711524e-08 -394.93984 0 258741 -394.93984 -394.93984 -8.1561405e-09 -7.6424181e-09 -6.6342017e-09 -1.0191802e-08 -394.93984 0 Loop time of 1.08416 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.937267478 -394.939835489 -394.939835489 Force two-norm initial, final = 0.47561 1.75482e-11 Force max component initial, final = 0.355165 1.22443e-11 Final line search alpha, max atom move = 1 1.22443e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9416 | 0.9416 | 0.9416 | 0.0 | 86.85 Neigh | 0.025942 | 0.025942 | 0.025942 | 0.0 | 2.39 Comm | 0.028989 | 0.028989 | 0.028989 | 0.0 | 2.67 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.08 Other | | 0.08656 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258741 -394.88319 -394.88319 85.942335 -130.75616 42.716113 345.86706 -394.88319 0 258800 -394.88625 -394.88625 9.7358274 19.797674 22.456691 -13.046883 -394.88625 0 258900 -394.88636 -394.88636 4.0746419 5.1450084 1.4279423 5.6509751 -394.88636 0 259000 -394.88636 -394.88636 0.54486223 0.59109964 0.92253974 0.12094732 -394.88636 0 259100 -394.88636 -394.88636 1.0016836 2.1402613 0.5545685 0.31022101 -394.88636 0 259200 -394.88636 -394.88636 0.021927674 0.0080691103 0.053754677 0.0039592342 -394.88636 0 259300 -394.88636 -394.88636 0.015533991 0.018324579 -0.0078080161 0.036085412 -394.88636 0 259400 -394.88636 -394.88636 0.021734652 0.018109703 0.036087239 0.011007014 -394.88636 0 259500 -394.88636 -394.88636 -8.4606458e-05 -4.6153387e-05 -8.6619719e-05 -0.00012104627 -394.88636 0 259600 -394.88636 -394.88636 -6.2785723e-06 -9.2236128e-06 -1.1689663e-05 2.0775586e-06 -394.88636 0 259700 -394.88636 -394.88636 -2.201262e-08 -3.2624891e-08 -2.9691093e-08 -3.721877e-09 -394.88636 0 259779 -394.88636 -394.88636 6.005189e-10 7.1336009e-10 7.7840466e-10 3.0979194e-10 -394.88636 0 Loop time of 1.12422 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.883190274 -394.886357054 -394.886357054 Force two-norm initial, final = 0.474891 1.804e-12 Force max component initial, final = 0.415695 9.3566e-13 Final line search alpha, max atom move = 1 9.3566e-13 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97192 | 0.97192 | 0.97192 | 0.0 | 86.45 Neigh | 0.033567 | 0.033567 | 0.033567 | 0.0 | 2.99 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 2.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.08729 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259779 -394.83569 -394.83569 98.221214 -56.787737 32.33761 319.11377 -394.83569 0 259800 -394.83804 -394.83804 -52.684176 -70.948333 -99.928423 12.824227 -394.83804 0 259900 -394.83829 -394.83829 0.11842411 -0.23219045 -0.57133663 1.1587994 -394.83829 0 260000 -394.8383 -394.8383 -0.12456526 -0.10109917 -0.27425002 0.0016534117 -394.8383 0 260100 -394.8383 -394.8383 0.54503077 0.59226226 0.41694001 0.62589005 -394.8383 0 260200 -394.8383 -394.8383 -5.461037e-05 -7.8692803e-05 -7.5578168e-05 -9.560141e-06 -394.8383 0 260300 -394.8383 -394.8383 -6.7130258e-07 -2.6130052e-06 4.0292524e-07 1.9617219e-07 -394.8383 0 260400 -394.8383 -394.8383 1.6175387e-08 -6.4806969e-07 3.0048516e-07 3.9611069e-07 -394.8383 0 260429 -394.8383 -394.8383 -6.147466e-09 -2.0655703e-09 2.8399057e-09 -1.9216733e-08 -394.8383 0 Loop time of 0.728137 on 1 procs for 650 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 = -394.83569181 -394.83829573 -394.83829573 Force two-norm initial, final = 0.418371 2.5642e-11 Force max component initial, final = 0.383639 2.31005e-11 Final line search alpha, max atom move = 1 2.31005e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61443 | 0.61443 | 0.61443 | 0.0 | 84.38 Neigh | 0.037822 | 0.037822 | 0.037822 | 0.0 | 5.19 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 2.77 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.08 Other | | 0.05498 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 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 : 260429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260429 -394.79379 -394.79379 111.87915 -11.717786 23.031638 324.32359 -394.79379 0 260500 -394.79611 -394.79611 8.8975322 -0.45666377 -3.7332414 30.882502 -394.79611 0 260600 -394.79619 -394.79619 -0.33307297 -0.44606927 0.15874914 -0.71189879 -394.79619 0 260700 -394.79619 -394.79619 -0.67042517 -0.65129456 -0.8000086 -0.55997236 -394.79619 0 260800 -394.79619 -394.79619 -0.0069290601 -0.0050621472 0.012970377 -0.028695411 -394.79619 0 260900 -394.79619 -394.79619 -0.0031797471 -0.0031551856 -0.0032281207 -0.003155935 -394.79619 0 260902 -394.79619 -394.79619 0.0045331287 -0.010196815 0.0092063661 0.014589835 -394.79619 0 Loop time of 0.591324 on 1 procs for 473 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793792216 -394.796186496 -394.796186496 Force two-norm initial, final = 0.415414 2.43144e-05 Force max component initial, final = 0.39 1.75433e-05 Final line search alpha, max atom move = 1 1.75433e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47949 | 0.47949 | 0.47949 | 0.0 | 81.09 Neigh | 0.049661 | 0.049661 | 0.049661 | 0.0 | 8.40 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 2.92 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.07 Other | | 0.04437 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260902 -394.75862 -394.75862 123.7625 18.969813 12.377775 339.93992 -394.75862 0 261000 -394.76083 -394.76083 4.7520861 15.70396 -5.3871896 3.9394877 -394.76083 0 261100 -394.76084 -394.76084 -0.018285553 -0.053320472 0.022921654 -0.024457841 -394.76084 0 261200 -394.76084 -394.76084 0.021858366 -0.10622986 0.20682319 -0.03501823 -394.76084 0 261300 -394.76084 -394.76084 -0.18293831 -0.41748875 0.25083236 -0.38215852 -394.76084 0 261400 -394.76084 -394.76084 -0.0030045509 -0.003394247 -0.0023079127 -0.0033114931 -394.76084 0 261500 -394.76084 -394.76084 -1.8236102e-05 -1.215592e-05 2.4935179e-05 -6.7487564e-05 -394.76084 0 261550 -394.76084 -394.76084 -1.8160236e-07 2.2369322e-06 -1.0512758e-07 -2.6766117e-06 -394.76084 0 Loop time of 0.808086 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.758616833 -394.760844236 -394.760844236 Force two-norm initial, final = 0.430116 4.32108e-09 Force max component initial, final = 0.408885 3.21929e-09 Final line search alpha, max atom move = 1 3.21929e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67548 | 0.67548 | 0.67548 | 0.0 | 83.59 Neigh | 0.044276 | 0.044276 | 0.044276 | 0.0 | 5.48 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06434 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 88 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 : 261550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261550 -394.73114 -394.73114 127.31816 40.541994 -0.2254476 341.63793 -394.73114 0 261600 -394.73293 -394.73293 -2.9334592 -2.0921152 -1.6949659 -5.0132966 -394.73293 0 261700 -394.73303 -394.73303 -1.1484035 -1.1999165 -1.7289479 -0.51634618 -394.73303 0 261800 -394.73303 -394.73303 -0.61178438 -1.4830412 -0.68605233 0.33374043 -394.73303 0 261900 -394.73303 -394.73303 -0.35457062 -0.81522571 -0.32646869 0.077982532 -394.73303 0 262000 -394.73303 -394.73303 -0.00098496902 -0.00066624843 -0.00053369673 -0.0017549619 -394.73303 0 262100 -394.73303 -394.73303 2.8585246e-05 3.376354e-05 2.5139504e-05 2.6852694e-05 -394.73303 0 262200 -394.73303 -394.73303 -3.0886955e-08 -5.0394549e-08 -2.936214e-08 -1.2904177e-08 -394.73303 0 262265 -394.73303 -394.73303 -2.4577405e-10 -4.5328793e-09 -6.7168675e-09 1.0512425e-08 -394.73303 0 Loop time of 0.837511 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731136969 -394.733034669 -394.733034669 Force two-norm initial, final = 0.429836 1.66678e-11 Force max component initial, final = 0.411039 1.26472e-11 Final line search alpha, max atom move = 1 1.26472e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70525 | 0.70525 | 0.70525 | 0.0 | 84.21 Neigh | 0.042442 | 0.042442 | 0.042442 | 0.0 | 5.07 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 2.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.08 Other | | 0.06548 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262265 -394.71149 -394.71149 120.96989 60.836668 -10.86218 312.93519 -394.71149 0 262300 -394.71274 -394.71274 4.3788844 -2.9392793 -3.5634976 19.63943 -394.71274 0 262400 -394.71286 -394.71286 -1.4047358 6.397 -1.2788469 -9.3323604 -394.71286 0 262500 -394.71287 -394.71287 1.403028 0.084938134 2.2316079 1.8925379 -394.71287 0 262600 -394.71287 -394.71287 0.038794259 0.039187071 0.049676466 0.027519239 -394.71287 0 262662 -394.71287 -394.71287 0.012468588 0.011815946 0.013066801 0.012523017 -394.71287 0 Loop time of 0.470772 on 1 procs for 397 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 = -394.711487141 -394.712868665 -394.712868665 Force two-norm initial, final = 0.395424 3.05262e-05 Force max component initial, final = 0.376607 1.57305e-05 Final line search alpha, max atom move = 1 1.57305e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37529 | 0.37529 | 0.37529 | 0.0 | 79.72 Neigh | 0.046683 | 0.046683 | 0.046683 | 0.0 | 9.92 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 3.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.08 Other | | 0.03409 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 98 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 : 262662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262662 -394.69883 -394.69883 103.43722 74.888694 -16.670684 252.09365 -394.69883 0 262700 -394.69957 -394.69957 -5.5335238 1.9428077 -1.9725829 -16.570796 -394.69957 0 262800 -394.69963 -394.69963 1.1908805 0.66757834 2.9847137 -0.079650621 -394.69963 0 262900 -394.69963 -394.69963 0.12503698 0.054268701 0.68852711 -0.36768488 -394.69963 0 263000 -394.69963 -394.69963 0.089251204 0.14181014 -0.0063540904 0.13229756 -394.69963 0 263100 -394.69963 -394.69963 0.00030591167 -0.0048359213 0.008246682 -0.0024930257 -394.69963 0 263200 -394.69963 -394.69963 7.0596907e-05 0.00017474765 0.00010138362 -6.4340543e-05 -394.69963 0 263300 -394.69963 -394.69963 1.1218801e-05 7.2737442e-06 1.2731503e-05 1.3651156e-05 -394.69963 0 263312 -394.69963 -394.69963 3.3203173e-08 -5.4386559e-08 2.4850708e-07 -9.4510998e-08 -394.69963 0 Loop time of 0.725226 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698834445 -394.699634923 -394.699634923 Force two-norm initial, final = 0.324641 8.62195e-10 Force max component initial, final = 0.30346 2.99229e-10 Final line search alpha, max atom move = 1 2.99229e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61822 | 0.61822 | 0.61822 | 0.0 | 85.25 Neigh | 0.028947 | 0.028947 | 0.028947 | 0.0 | 3.99 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 2.78 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.05714 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 60 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 : 263312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263312 -394.69203 -394.69203 70.036652 68.649593 -19.194837 160.6552 -394.69203 0 263400 -394.69232 -394.69232 -0.37076802 -0.18216079 0.14989295 -1.0800362 -394.69232 0 263500 -394.69233 -394.69233 -0.16142446 0.24146938 -0.7075912 -0.018151578 -394.69233 0 263600 -394.69233 -394.69233 -0.31302794 0.80908589 -0.80286885 -0.94530086 -394.69233 0 263700 -394.69233 -394.69233 -0.077052417 -0.029013413 -0.11975035 -0.082393484 -394.69233 0 263800 -394.69233 -394.69233 0.00062431508 0.00050124176 0.00040828204 0.00096342145 -394.69233 0 263900 -394.69233 -394.69233 -3.7275604e-07 6.0818171e-05 3.6964113e-05 -9.8900552e-05 -394.69233 0 264000 -394.69233 -394.69233 -6.1201915e-07 -5.7543343e-07 -6.502918e-07 -6.1033223e-07 -394.69233 0 264100 -394.69233 -394.69233 1.5715252e-08 -3.2329354e-09 5.639004e-08 -6.0113496e-09 -394.69233 0 264200 -394.69233 -394.69233 1.3316772e-08 -5.7898135e-09 3.0585156e-08 1.5154973e-08 -394.69233 0 264300 -394.69233 -394.69233 4.8176276e-09 1.0495917e-09 4.9873142e-09 8.415977e-09 -394.69233 0 264346 -394.69233 -394.69233 3.7232652e-09 7.6387068e-09 5.8195347e-09 -2.2884459e-09 -394.69233 0 Loop time of 1.17532 on 1 procs for 1034 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.692028639 -394.692329934 -394.692329934 Force two-norm initial, final = 0.215391 1.28277e-11 Force max component initial, final = 0.193428 9.19758e-12 Final line search alpha, max atom move = 1 9.19758e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 86.96 Neigh | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.11 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 2.68 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.08 Other | | 0.0958 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 264346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264346 -394.69024 -394.69024 21.287566 37.815491 -22.945538 48.992744 -394.69024 0 264400 -394.69027 -394.69027 2.2281449 -0.49362642 4.2190182 2.9590428 -394.69027 0 264500 -394.69027 -394.69027 1.760787 1.7572123 2.3941969 1.130952 -394.69027 0 264600 -394.69028 -394.69028 0.91696012 0.6020589 1.2839579 0.86486352 -394.69028 0 264700 -394.69028 -394.69028 -1.1972049 -1.2733883 -1.6301142 -0.68811204 -394.69028 0 264800 -394.69028 -394.69028 -0.011737466 -0.18250245 0.058405423 0.088884628 -394.69028 0 264900 -394.69028 -394.69028 0.17494235 0.10941367 0.18959306 0.22582031 -394.69028 0 265000 -394.69028 -394.69028 -0.18953677 0.012891446 -0.48848467 -0.093017084 -394.69028 0 265100 -394.69028 -394.69028 0.00043688467 -0.0064822478 0.0062094226 0.0015834792 -394.69028 0 265200 -394.69028 -394.69028 0.00060586445 -0.0017556411 0.0011114534 0.0024617811 -394.69028 0 265300 -394.69028 -394.69028 -9.8298009e-08 6.3768414e-06 8.7254103e-07 -7.5442764e-06 -394.69028 0 265400 -394.69028 -394.69028 -5.5096019e-10 9.1226694e-08 -6.1972688e-08 -3.0906887e-08 -394.69028 0 265500 -394.69028 -394.69028 1.4289484e-10 -3.7124261e-09 2.350477e-09 1.7906336e-09 -394.69028 0 265547 -394.69028 -394.69028 -1.0418409e-09 2.1057517e-10 -1.3886257e-10 -3.1972354e-09 -394.69028 0 Loop time of 1.37916 on 1 procs for 1201 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 = -394.690240991 -394.690275868 -394.690275868 Force two-norm initial, final = 0.0804009 4.26618e-12 Force max component initial, final = 0.0589946 3.8499e-12 Final line search alpha, max atom move = 1 3.8499e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 88.11 Neigh | 0.0092509 | 0.0092509 | 0.0092509 | 0.0 | 0.67 Comm | 0.036766 | 0.036766 | 0.036766 | 0.0 | 2.67 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.09 Other | | 0.1165 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 265547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265547 -394.69339 -394.69339 -28.582541 2.2124724 -25.517071 -62.443024 -394.69339 0 265600 -394.69348 -394.69348 0.73485565 0.78863861 0.48707633 0.92885199 -394.69348 0 265700 -394.69348 -394.69348 -0.39810722 -0.75421215 -0.33944754 -0.10066198 -394.69348 0 265800 -394.69348 -394.69348 -0.13738277 0.36620508 -0.55538489 -0.22296849 -394.69348 0 265900 -394.69348 -394.69348 0.21281372 -0.66755504 0.59609239 0.70990382 -394.69348 0 266000 -394.69348 -394.69348 0.0056986177 0.006057076 0.0092382917 0.0018004853 -394.69348 0 266100 -394.69348 -394.69348 -0.0073074208 -0.0064850865 -0.00081750814 -0.014619668 -394.69348 0 266200 -394.69348 -394.69348 3.1240843e-06 6.499994e-05 -5.6861211e-06 -4.9941566e-05 -394.69348 0 266300 -394.69348 -394.69348 -9.5852018e-07 -2.8674893e-06 -4.659565e-06 4.6514938e-06 -394.69348 0 266380 -394.69348 -394.69348 1.0730946e-07 1.0448482e-07 9.8906831e-08 1.1853673e-07 -394.69348 0 Loop time of 0.869699 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693388703 -394.693484166 -394.693484166 Force two-norm initial, final = 0.0850758 2.24747e-10 Force max component initial, final = 0.0751934 1.42741e-10 Final line search alpha, max atom move = 1 1.42741e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76741 | 0.76741 | 0.76741 | 0.0 | 88.24 Neigh | 0.0072908 | 0.0072908 | 0.0072908 | 0.0 | 0.84 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.67 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.07096 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266380 -394.70225 -394.70225 -65.483928 -14.769944 -21.421704 -160.26014 -394.70225 0 266400 -394.70264 -394.70264 -2.575658 3.4642466 -4.553775 -6.6374456 -394.70264 0 266500 -394.70269 -394.70269 -3.2148197 -5.1968852 -2.4854927 -1.9620811 -394.70269 0 266600 -394.70269 -394.70269 -0.13373831 -0.19403239 -0.53978618 0.33260365 -394.70269 0 266700 -394.70269 -394.70269 -0.22901576 -0.36301658 -0.19522664 -0.12880406 -394.70269 0 266800 -394.70269 -394.70269 -0.006127177 -0.0052286285 0.011768686 -0.024921589 -394.70269 0 266900 -394.70269 -394.70269 -0.0011035051 -0.00064318781 -0.0049192067 0.0022518791 -394.70269 0 267000 -394.70269 -394.70269 0.0020212618 -0.0006173175 0.003604021 0.003077082 -394.70269 0 267100 -394.70269 -394.70269 1.2945408e-05 -0.00012188538 0.00017762075 -1.6899149e-05 -394.70269 0 267200 -394.70269 -394.70269 -5.9846246e-09 -8.5209755e-08 -2.1524837e-08 8.8780718e-08 -394.70269 0 267256 -394.70269 -394.70269 -1.1343651e-08 -1.1229665e-08 -1.2173082e-08 -1.0628206e-08 -394.70269 0 Loop time of 0.928419 on 1 procs for 876 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.702248889 -394.702694118 -394.702694118 Force two-norm initial, final = 0.202301 2.5891e-11 Force max component initial, final = 0.192972 1.46556e-11 Final line search alpha, max atom move = 1 1.46556e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80782 | 0.80782 | 0.80782 | 0.0 | 87.01 Neigh | 0.020042 | 0.020042 | 0.020042 | 0.0 | 2.16 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 2.70 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.08 Other | | 0.07459 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 40 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 : 267256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267256 -394.71832 -394.71832 -93.205836 -18.567357 -16.781266 -244.26888 -394.71832 0 267300 -394.71928 -394.71928 -14.288232 -18.019079 -9.3569004 -15.488718 -394.71928 0 267400 -394.71933 -394.71933 0.28590684 0.26135762 0.34725781 0.24910508 -394.71933 0 267500 -394.71933 -394.71933 -0.0072251793 -0.043758907 -0.0072365094 0.029319879 -394.71933 0 267600 -394.71933 -394.71933 0.011526748 0.0093449014 0.0077820513 0.017453291 -394.71933 0 267700 -394.71933 -394.71933 0.00035507081 0.00038133047 0.00035611136 0.0003277706 -394.71933 0 267800 -394.71933 -394.71933 8.4608056e-08 3.2561414e-08 1.6499626e-07 5.6266488e-08 -394.71933 0 267900 -394.71933 -394.71933 9.1483809e-09 7.7140467e-09 1.164887e-08 8.0822262e-09 -394.71933 0 267958 -394.71933 -394.71933 5.2056256e-10 -2.2338174e-10 6.4033434e-10 1.1447351e-09 -394.71933 0 Loop time of 0.777338 on 1 procs for 702 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718322021 -394.71933114 -394.71933114 Force two-norm initial, final = 0.305502 2.57834e-12 Force max component initial, final = 0.294087 1.37827e-12 Final line search alpha, max atom move = 1 1.37827e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66419 | 0.66419 | 0.66419 | 0.0 | 85.44 Neigh | 0.029537 | 0.029537 | 0.029537 | 0.0 | 3.80 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 2.80 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.06103 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 66 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 : 267958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267958 -394.74347 -394.74347 -120.43308 -22.804353 -18.87792 -319.61696 -394.74347 0 268000 -394.74511 -394.74511 14.09432 10.283357 20.577383 11.422221 -394.74511 0 268100 -394.74519 -394.74519 6.0590606 9.2810043 -0.96764366 9.8638212 -394.74519 0 268200 -394.74519 -394.74519 -0.043947417 0.095833532 -0.18033181 -0.047343973 -394.74519 0 268300 -394.74519 -394.74519 -0.049255017 -0.20744128 0.26431967 -0.20464345 -394.74519 0 268400 -394.74519 -394.74519 0.007675257 0.0055196082 0.0096940127 0.0078121501 -394.74519 0 268500 -394.74519 -394.74519 0.0019060998 0.0024725787 0.0012687264 0.0019769944 -394.74519 0 268600 -394.74519 -394.74519 3.7227376e-06 -1.0995641e-05 2.2873285e-05 -7.0943099e-07 -394.74519 0 268700 -394.74519 -394.74519 -1.9156022e-08 2.979879e-08 -2.5722087e-08 -6.1544769e-08 -394.74519 0 268800 -394.74519 -394.74519 3.4171994e-09 2.7277706e-09 3.352491e-09 4.1713367e-09 -394.74519 0 268851 -394.74519 -394.74519 1.0763949e-09 8.5296928e-10 6.2183154e-10 1.754384e-09 -394.74519 0 Loop time of 0.942036 on 1 procs for 893 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 = -394.743466081 -394.745193689 -394.745193689 Force two-norm initial, final = 0.399196 2.6366e-12 Force max component initial, final = 0.384721 2.11189e-12 Final line search alpha, max atom move = 1 2.11189e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81394 | 0.81394 | 0.81394 | 0.0 | 86.40 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.60 Comm | 0.026258 | 0.026258 | 0.026258 | 0.0 | 2.79 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.0764 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 50 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 : 268851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268851 -394.77938 -394.77938 -148.96406 -31.048815 -29.574978 -386.26838 -394.77938 0 268900 -394.78173 -394.78173 -1.613157 -9.0192788 -11.325233 15.505041 -394.78173 0 269000 -394.78188 -394.78188 0.22644465 0.098508649 0.25470755 0.32611775 -394.78188 0 269100 -394.78188 -394.78188 -0.010953387 -0.019510398 0.34125178 -0.35460155 -394.78188 0 269200 -394.78188 -394.78188 0.20069947 0.11623928 0.25323662 0.2326225 -394.78188 0 269300 -394.78188 -394.78188 0.00047381029 0.0041559383 -0.00090204476 -0.0018324626 -394.78188 0 269400 -394.78188 -394.78188 5.941763e-06 6.8302481e-06 4.9549364e-06 6.0401046e-06 -394.78188 0 269500 -394.78188 -394.78188 3.4996443e-08 1.7821367e-08 4.9245252e-08 3.7922708e-08 -394.78188 0 269547 -394.78188 -394.78188 -2.5840705e-08 -2.9885474e-08 -2.5296798e-08 -2.2339844e-08 -394.78188 0 Loop time of 0.78877 on 1 procs for 696 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 = -394.779383855 -394.78188053 -394.78188053 Force two-norm initial, final = 0.483132 5.43261e-11 Force max component initial, final = 0.464822 3.59502e-11 Final line search alpha, max atom move = 1 3.59502e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65827 | 0.65827 | 0.65827 | 0.0 | 83.46 Neigh | 0.044854 | 0.044854 | 0.044854 | 0.0 | 5.69 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.08 Other | | 0.06194 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 90 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 : 269547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269547 -394.82723 -394.82723 -168.76885 -25.744826 -43.271072 -437.29065 -394.82723 0 269600 -394.83023 -394.83023 -10.55803 -2.2832747 -28.578353 -0.81246336 -394.83023 0 269700 -394.83035 -394.83035 -0.83416397 1.4624974 -5.1003444 1.1353552 -394.83035 0 269800 -394.83036 -394.83036 1.6148071 1.9229116 1.65627 1.2652398 -394.83036 0 269900 -394.83036 -394.83036 0.27952661 -0.12499897 0.26181192 0.70176687 -394.83036 0 270000 -394.83036 -394.83036 0.0026092253 -0.002701293 0.02284386 -0.012314892 -394.83036 0 270100 -394.83036 -394.83036 0.0021950775 0.0025784519 0.0035866536 0.00042012698 -394.83036 0 270200 -394.83036 -394.83036 0.001089284 0.0010217879 -0.0027240795 0.0049701435 -394.83036 0 270300 -394.83036 -394.83036 0.0013318611 0.0015634593 0.0010417458 0.0013903783 -394.83036 0 270400 -394.83036 -394.83036 -2.6910195e-08 -7.2311164e-08 6.8350693e-08 -7.6770116e-08 -394.83036 0 270496 -394.83036 -394.83036 1.0374127e-09 5.0055087e-09 -3.5873212e-09 1.6940507e-09 -394.83036 0 Loop time of 1.02587 on 1 procs for 949 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827225264 -394.830356525 -394.830356525 Force two-norm initial, final = 0.547062 8.63083e-12 Force max component initial, final = 0.526047 6.01896e-12 Final line search alpha, max atom move = 1 6.01896e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87152 | 0.87152 | 0.87152 | 0.0 | 84.95 Neigh | 0.043443 | 0.043443 | 0.043443 | 0.0 | 4.23 Comm | 0.029076 | 0.029076 | 0.029076 | 0.0 | 2.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.08 Other | | 0.0808 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270496 -394.88708 -394.88708 -172.28619 4.2895081 -53.711885 -467.4362 -394.88708 0 270500 -394.88774 -394.88774 -618.09869 -779.33287 -669.8526 -405.11059 -394.88774 0 270600 -394.89058 -394.89058 -1.2694545 -1.358115 -0.72588853 -1.7243599 -394.89058 0 270700 -394.89064 -394.89064 -0.12938123 2.1628452 0.5628654 -3.1138543 -394.89064 0 270800 -394.89064 -394.89064 -0.070337148 -0.12468264 -0.077543439 -0.008785367 -394.89064 0 270900 -394.89064 -394.89064 0.11791784 0.25005869 0.0080057099 0.095689117 -394.89064 0 271000 -394.89064 -394.89064 0.10487266 0.11701068 0.10082029 0.096787008 -394.89064 0 271034 -394.89064 -394.89064 -0.0065727352 -0.0090417142 -0.0043052964 -0.0063711948 -394.89064 0 Loop time of 0.592128 on 1 procs for 538 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.887082719 -394.89063876 -394.89063876 Force two-norm initial, final = 0.585099 2.24368e-05 Force max component initial, final = 0.562108 1.08678e-05 Final line search alpha, max atom move = 1 1.08678e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49251 | 0.49251 | 0.49251 | 0.0 | 83.18 Neigh | 0.036439 | 0.036439 | 0.036439 | 0.0 | 6.15 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 2.90 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.08 Other | | 0.04541 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24106 ave 24106 max 24106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24106 Ave neighs/atom = 207.81 Neighbor list builds = 79 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 : 271034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271034 -394.95782 -394.95782 -161.2527 67.230089 -60.981575 -490.00663 -394.95782 0 271100 -394.96172 -394.96172 -6.1661469 -4.8982587 -6.5539724 -7.0462097 -394.96172 0 271200 -394.96189 -394.96189 4.8546245 10.177909 5.4665379 -1.0805734 -394.96189 0 271300 -394.96189 -394.96189 0.29417556 0.033364864 0.35788649 0.49127534 -394.96189 0 271400 -394.96189 -394.96189 0.17997369 -0.031660906 1.0580215 -0.48643948 -394.96189 0 271500 -394.96189 -394.96189 0.133412 0.19805991 0.1105999 0.091576184 -394.96189 0 271600 -394.96189 -394.96189 0.10243531 0.1196747 0.058025145 0.12960607 -394.96189 0 271685 -394.96189 -394.96189 -0.0054939502 -0.026646307 0.0084581851 0.0017062718 -394.96189 0 Loop time of 0.727187 on 1 procs for 651 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957824086 -394.961887642 -394.961887642 Force two-norm initial, final = 0.620091 3.39434e-05 Force max component initial, final = 0.589036 3.20135e-05 Final line search alpha, max atom move = 1 3.20135e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60462 | 0.60462 | 0.60462 | 0.0 | 83.15 Neigh | 0.042839 | 0.042839 | 0.042839 | 0.0 | 5.89 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 2.97 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.08 Other | | 0.05744 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 271685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271685 -395.0372 -395.0372 -121.84066 178.13859 -61.181381 -482.47917 -395.0372 0 271700 -395.04044 -395.04044 -22.113474 -13.799725 -20.082577 -32.458121 -395.04044 0 271800 -395.04098 -395.04098 1.3066769 0.085899735 2.1705538 1.6635772 -395.04098 0 271900 -395.041 -395.041 -0.40354279 -1.0687825 -0.35049736 0.20865145 -395.041 0 272000 -395.041 -395.041 -0.2902798 0.078770468 -0.82186591 -0.12774394 -395.041 0 272100 -395.041 -395.041 -0.0035295613 -0.0047252502 -0.019510068 0.013646634 -395.041 0 272200 -395.041 -395.041 -0.015108925 -0.006208189 -0.025424192 -0.013694393 -395.041 0 272300 -395.041 -395.041 -0.0002331689 -0.00013061767 -0.00045022073 -0.00011866829 -395.041 0 272400 -395.041 -395.041 1.6612905e-05 -4.7305292e-05 6.5817031e-06 9.0562305e-05 -395.041 0 272494 -395.041 -395.041 1.9919977e-09 4.4407921e-09 8.4256389e-09 -6.8904381e-09 -395.041 0 Loop time of 0.943725 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037203634 -395.041003469 -395.041003469 Force two-norm initial, final = 0.643017 4.00624e-11 Force max component initial, final = 0.579787 1.01234e-11 Final line search alpha, max atom move = 1 1.01234e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78964 | 0.78964 | 0.78964 | 0.0 | 83.67 Neigh | 0.047354 | 0.047354 | 0.047354 | 0.0 | 5.02 Comm | 0.027671 | 0.027671 | 0.027671 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.09 Other | | 0.07808 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 96 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 : 272494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272494 -395.11666 -395.11666 -78.45039 187.84161 -35.186297 -388.00648 -395.11666 0 272500 -395.11833 -395.11833 -28.411126 -15.86661 -71.257219 1.8904512 -395.11833 0 272600 -395.11888 -395.11888 12.378893 9.401007 9.708535 18.027138 -395.11888 0 272700 -395.11891 -395.11891 1.6606254 -0.32580034 2.2894645 3.0182121 -395.11891 0 272800 -395.11891 -395.11891 -0.014029186 -0.022619586 -0.11234675 0.092878776 -395.11891 0 272900 -395.11891 -395.11891 -0.000502813 0.0021180851 0.0086039496 -0.012230474 -395.11891 0 273000 -395.11891 -395.11891 -2.217171e-05 -3.1524593e-06 -4.408491e-05 -1.9277762e-05 -395.11891 0 273100 -395.11891 -395.11891 -1.1773016e-08 2.1707108e-08 1.3541842e-07 -1.9244458e-07 -395.11891 0 273200 -395.11891 -395.11891 -1.6124808e-09 -6.0633206e-10 -1.7124e-09 -2.5187104e-09 -395.11891 0 273300 -395.11891 -395.11891 -1.5472403e-08 -4.8535613e-09 -1.9968545e-08 -2.1595104e-08 -395.11891 0 273323 -395.11891 -395.11891 -1.0628188e-09 -4.425583e-09 -1.2584893e-09 2.495616e-09 -395.11891 0 Loop time of 0.95498 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116656106 -395.118911635 -395.118911635 Force two-norm initial, final = 0.536044 6.57602e-12 Force max component initial, final = 0.46615 5.31423e-12 Final line search alpha, max atom move = 1 5.31423e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80372 | 0.80372 | 0.80372 | 0.0 | 84.16 Neigh | 0.043108 | 0.043108 | 0.043108 | 0.0 | 4.51 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 2.88 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.08 Other | | 0.07963 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 273323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273323 -395.18764 -395.18764 -122.28726 9.5682726 -14.248952 -362.1811 -395.18764 0 273400 -395.1895 -395.1895 -18.149528 9.184029 -72.844859 9.2122474 -395.1895 0 273500 -395.18954 -395.18954 -1.4485364 -2.539101 0.18491425 -1.9914225 -395.18954 0 273600 -395.18954 -395.18954 -0.39534135 -0.64424349 -0.00543486 -0.53634568 -395.18954 0 273700 -395.18954 -395.18954 -0.010050526 -0.008971659 -0.03600633 0.01482641 -395.18954 0 273800 -395.18954 -395.18954 -0.006156617 -0.037647823 -0.039737082 0.058915054 -395.18954 0 273900 -395.18954 -395.18954 -0.010877826 -0.0037292019 0.033882993 -0.062787268 -395.18954 0 274000 -395.18954 -395.18954 0.001581001 0.0097305845 0.0271617 -0.032149281 -395.18954 0 274100 -395.18954 -395.18954 -0.0010887924 -0.0012050626 -0.00095699054 -0.0011043241 -395.18954 0 274200 -395.18954 -395.18954 -5.1370673e-05 -6.5985372e-05 -3.9202455e-05 -4.8924193e-05 -395.18954 0 274300 -395.18954 -395.18954 -2.2501229e-06 -1.7467731e-06 -2.1830966e-06 -2.820499e-06 -395.18954 0 274400 -395.18954 -395.18954 -4.57281e-09 -5.5733131e-09 -2.2972314e-08 1.4827197e-08 -395.18954 0 274475 -395.18954 -395.18954 -4.2645764e-09 -3.7820151e-09 -3.9513521e-09 -5.0603619e-09 -395.18954 0 Loop time of 1.28957 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187638181 -395.18954094 -395.18954094 Force two-norm initial, final = 0.452536 9.33919e-12 Force max component initial, final = 0.435068 6.07987e-12 Final line search alpha, max atom move = 1 6.07987e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1047 | 1.1047 | 1.1047 | 0.0 | 85.67 Neigh | 0.038253 | 0.038253 | 0.038253 | 0.0 | 2.97 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 2.83 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.09 Other | | 0.1087 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274475 -395.24921 -395.24921 -183.20448 -178.52807 2.4690379 -373.5544 -395.24921 0 274500 -395.25113 -395.25113 -36.384947 -58.381056 -21.887913 -28.885872 -395.25113 0 274600 -395.25131 -395.25131 -2.1971508 -6.7618742 -2.8006456 2.9710675 -395.25131 0 274700 -395.25131 -395.25131 0.018369731 0.10320819 0.0087203295 -0.056819329 -395.25131 0 274800 -395.25131 -395.25131 -0.015768069 0.015104131 -0.080860979 0.018452643 -395.25131 0 274900 -395.25131 -395.25131 -0.038835472 -0.049964321 -0.05502286 -0.011519236 -395.25131 0 275000 -395.25131 -395.25131 -5.5649049e-06 -9.1810062e-05 4.1353157e-05 3.376219e-05 -395.25131 0 275100 -395.25131 -395.25131 -3.0118439e-06 -3.9283086e-06 -2.4720226e-06 -2.6352004e-06 -395.25131 0 275200 -395.25131 -395.25131 4.0225046e-08 -1.246009e-08 4.7873061e-08 8.5262167e-08 -395.25131 0 275281 -395.25131 -395.25131 -3.7568868e-10 -2.4439801e-10 -2.1776242e-10 -6.6490561e-10 -395.25131 0 Loop time of 0.822757 on 1 procs for 806 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.249209931 -395.251313309 -395.251313309 Force two-norm initial, final = 0.512802 2.05263e-12 Force max component initial, final = 0.448652 7.98632e-13 Final line search alpha, max atom move = 1 7.98632e-13 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71156 | 0.71156 | 0.71156 | 0.0 | 86.49 Neigh | 0.018483 | 0.018483 | 0.018483 | 0.0 | 2.25 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 2.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.0681 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 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 : 275281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275281 -395.30174 -395.30174 -206.64628 -275.24385 17.390125 -362.08511 -395.30174 0 275300 -395.3035 -395.3035 -44.537446 54.696625 -177.82547 -10.48349 -395.3035 0 275400 -395.30378 -395.30378 -6.5606892 -13.116183 -4.8695256 -1.6963592 -395.30378 0 275500 -395.30378 -395.30378 -1.1654475 -1.1777895 -2.0594951 -0.25905794 -395.30378 0 275600 -395.30378 -395.30378 -0.13187558 -0.076836057 -0.07864943 -0.24014124 -395.30378 0 275700 -395.30378 -395.30378 -0.034120732 0.16652463 -0.11324475 -0.15564208 -395.30378 0 275800 -395.30378 -395.30378 -0.0057551854 0.068439693 -0.048018869 -0.037686381 -395.30378 0 275900 -395.30378 -395.30378 0.025909473 0.041478592 0.011598365 0.024651463 -395.30378 0 276000 -395.30378 -395.30378 -0.00011799499 0.0019402682 -0.0016331261 -0.00066112709 -395.30378 0 276100 -395.30378 -395.30378 9.0136716e-07 2.3147698e-05 -7.1459682e-06 -1.3297628e-05 -395.30378 0 276200 -395.30378 -395.30378 2.6695515e-07 3.2240639e-07 4.3647487e-07 4.1984205e-08 -395.30378 0 276300 -395.30378 -395.30378 -2.9650037e-09 -1.5044192e-08 6.6413135e-09 -4.9213245e-10 -395.30378 0 276384 -395.30378 -395.30378 -6.6576469e-10 3.2452343e-10 6.6752024e-11 -2.3885695e-09 -395.30378 0 Loop time of 1.13946 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.301738441 -395.303783657 -395.303783657 Force two-norm initial, final = 0.559175 4.59201e-12 Force max component initial, final = 0.434762 2.86804e-12 Final line search alpha, max atom move = 1 2.86804e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98249 | 0.98249 | 0.98249 | 0.0 | 86.22 Neigh | 0.028603 | 0.028603 | 0.028603 | 0.0 | 2.51 Comm | 0.032494 | 0.032494 | 0.032494 | 0.0 | 2.85 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.09 Other | | 0.09465 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276384 -395.34333 -395.34333 -196.42148 -312.36089 23.982531 -300.88607 -395.34333 0 276400 -395.34435 -395.34435 -50.792582 -4.9917555 -32.365521 -115.02047 -395.34435 0 276500 -395.34463 -395.34463 -6.3696025 -9.548651 -4.1778891 -5.3822675 -395.34463 0 276600 -395.34463 -395.34463 0.058699544 -0.23018994 0.31742065 0.088867918 -395.34463 0 276700 -395.34463 -395.34463 0.23369009 0.34879264 0.30036177 0.051915856 -395.34463 0 276800 -395.34463 -395.34463 -0.014988795 -0.017574868 -0.01555616 -0.011835357 -395.34463 0 276900 -395.34463 -395.34463 -0.0099890755 -0.013858009 -0.012965977 -0.0031432404 -395.34463 0 277000 -395.34463 -395.34463 -3.0176379e-05 -2.8815999e-05 -3.4394089e-05 -2.731905e-05 -395.34463 0 277100 -395.34463 -395.34463 1.8579487e-09 3.0681971e-07 -3.5849133e-07 5.7245463e-08 -395.34463 0 277117 -395.34463 -395.34463 4.5436316e-08 1.3109641e-07 -1.0769305e-07 1.1290558e-07 -395.34463 0 Loop time of 0.773359 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 = -395.343325911 -395.344634552 -395.344634552 Force two-norm initial, final = 0.529664 2.88865e-10 Force max component initial, final = 0.374942 1.57364e-10 Final line search alpha, max atom move = 1 1.57364e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65696 | 0.65696 | 0.65696 | 0.0 | 84.95 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 3.81 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 2.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.09 Other | | 0.0636 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24014 ave 24014 max 24014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24014 Ave neighs/atom = 207.017 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277117 -395.36815 -395.36815 -114.72822 -267.47333 57.395928 -134.10725 -395.36815 0 277200 -395.36841 -395.36841 1.3746472 2.407289 0.81942588 0.89722662 -395.36841 0 277300 -395.36841 -395.36841 0.4795073 0.4311238 0.53945857 0.46793952 -395.36841 0 277400 -395.36841 -395.36841 -0.013802856 -0.022138591 -0.027681445 0.0084114687 -395.36841 0 277500 -395.36841 -395.36841 0.015912229 0.01593931 0.016095658 0.015701718 -395.36841 0 277600 -395.36841 -395.36841 -0.00030146932 -0.00043689865 -0.00037763407 -8.9875245e-05 -395.36841 0 277700 -395.36841 -395.36841 -2.2494516e-07 -4.523955e-07 -1.8891349e-07 -3.3526499e-08 -395.36841 0 277800 -395.36841 -395.36841 1.2596352e-09 2.6869014e-09 -4.0095277e-09 5.1015319e-09 -395.36841 0 277900 -395.36841 -395.36841 -2.12841e-09 -2.1536209e-09 -2.3644874e-09 -1.8671218e-09 -395.36841 0 Loop time of 0.8015 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.368147109 -395.368414936 -395.368414936 Force two-norm initial, final = 0.367524 4.74411e-12 Force max component initial, final = 0.320974 2.83637e-12 Final line search alpha, max atom move = 1 2.83637e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69555 | 0.69555 | 0.69555 | 0.0 | 86.78 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 1.81 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 2.85 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.06772 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 277900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277900 -395.37169 -395.37169 25.45363 -98.862408 104.49463 70.728665 -395.37169 0 278000 -395.37187 -395.37187 -0.44335617 -0.33906239 -0.34168617 -0.64931995 -395.37187 0 278100 -395.37187 -395.37187 -0.087351555 -0.090080761 -0.10064567 -0.071328232 -395.37187 0 278200 -395.37187 -395.37187 -0.010656017 -0.022779916 0.034965037 -0.044153173 -395.37187 0 278300 -395.37187 -395.37187 0.0043813916 0.003749325 0.0041840333 0.0052108166 -395.37187 0 278400 -395.37187 -395.37187 0.0012356795 0.001602459 -0.00010740519 0.0022119848 -395.37187 0 278422 -395.37187 -395.37187 2.9336843e-05 0.00036802614 -8.4021515e-05 -0.00019599409 -395.37187 0 Loop time of 0.552852 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.371688375 -395.371873277 -395.371873277 Force two-norm initial, final = 0.196983 5.56519e-07 Force max component initial, final = 0.125378 4.41672e-07 Final line search alpha, max atom move = 1 4.41672e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48268 | 0.48268 | 0.48268 | 0.0 | 87.31 Neigh | 0.0055532 | 0.0055532 | 0.0055532 | 0.0 | 1.00 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.09 Other | | 0.04847 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278422 -395.32762 -395.32762 199.08468 117.34094 168.20179 311.71131 -395.32762 0 278500 -395.3287 -395.3287 -4.4921242 -4.3235988 -5.8400089 -3.3127649 -395.3287 0 278600 -395.32871 -395.32871 -0.1018913 0.034499224 -0.11591461 -0.22425851 -395.32871 0 278700 -395.32871 -395.32871 -0.52314542 -0.90624964 -0.35225827 -0.31092836 -395.32871 0 278800 -395.32871 -395.32871 0.034652156 0.085227946 0.63225671 -0.61352818 -395.32871 0 278900 -395.32871 -395.32871 -0.0018937767 -0.0013128678 -0.00077917159 -0.0035892907 -395.32871 0 279000 -395.32871 -395.32871 -0.00010801887 -0.00033622289 -6.7651411e-05 7.9817699e-05 -395.32871 0 279100 -395.32871 -395.32871 0.00024774348 0.00023170795 0.00011005924 0.00040146324 -395.32871 0 279200 -395.32871 -395.32871 6.4925705e-08 1.682271e-07 -1.1272516e-07 1.3927517e-07 -395.32871 0 279252 -395.32871 -395.32871 1.1038142e-10 2.4106878e-09 -6.4381489e-09 4.3586054e-09 -395.32871 0 Loop time of 0.842978 on 1 procs for 830 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.327617545 -395.328706201 -395.328706201 Force two-norm initial, final = 0.457646 2.78578e-11 Force max component initial, final = 0.374016 7.72629e-12 Final line search alpha, max atom move = 1 7.72629e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72131 | 0.72131 | 0.72131 | 0.0 | 85.57 Neigh | 0.026959 | 0.026959 | 0.026959 | 0.0 | 3.20 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 2.90 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.08 Other | | 0.06939 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 58 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 : 279252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279252 -395.30896 -395.30896 98.622919 15.846697 100.06766 179.9544 -395.30896 0 279300 -395.30945 -395.30945 0.46257943 0.2767061 1.0451295 0.065902651 -395.30945 0 279400 -395.30946 -395.30946 0.25818604 1.2022886 -0.15608443 -0.27164608 -395.30946 0 279500 -395.30946 -395.30946 -0.10212727 -0.13813152 -0.075042673 -0.093207615 -395.30946 0 279600 -395.30946 -395.30946 -0.01657991 -0.055460616 -0.039068723 0.044789609 -395.30946 0 279700 -395.30946 -395.30946 -1.8268308e-05 -1.1026247e-06 -1.8822222e-05 -3.4880077e-05 -395.30946 0 279800 -395.30946 -395.30946 -9.8360882e-08 -4.223568e-06 2.2117577e-06 1.7167277e-06 -395.30946 0 279900 -395.30946 -395.30946 -6.8147206e-09 -7.6257842e-09 -5.5784101e-09 -7.2399673e-09 -395.30946 0 279960 -395.30946 -395.30946 2.0491474e-09 -1.9426919e-09 3.4786888e-09 4.6114452e-09 -395.30946 0 Loop time of 0.714065 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.308957355 -395.309464464 -395.309464464 Force two-norm initial, final = 0.25803 8.04248e-12 Force max component initial, final = 0.215976 5.53447e-12 Final line search alpha, max atom move = 1 5.53447e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61892 | 0.61892 | 0.61892 | 0.0 | 86.67 Neigh | 0.013965 | 0.013965 | 0.013965 | 0.0 | 1.96 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 2.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.09 Other | | 0.06002 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 Neighbor list builds = 27 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 : 279960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279960 -395.27175 -395.27175 128.0759 52.445682 87.792706 243.9893 -395.27175 0 280000 -395.27249 -395.27249 -11.595624 -16.396448 -15.149382 -3.2410422 -395.27249 0 280100 -395.27252 -395.27252 -3.7473251 -1.4640989 -0.31250223 -9.4653742 -395.27252 0 280200 -395.27252 -395.27252 0.028939272 -0.0050935421 0.089522926 0.0023884334 -395.27252 0 280294 -395.27252 -395.27252 0.043173645 0.021818217 0.052999342 0.054703375 -395.27252 0 Loop time of 0.390035 on 1 procs for 334 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271745547 -395.272520724 -395.272520724 Force two-norm initial, final = 0.328999 0.000122545 Force max component initial, final = 0.292863 6.56593e-05 Final line search alpha, max atom move = 1 6.56593e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32028 | 0.32028 | 0.32028 | 0.0 | 82.11 Neigh | 0.025253 | 0.025253 | 0.025253 | 0.0 | 6.47 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 3.07 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.08 Other | | 0.03214 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 52 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 : 280294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280294 -395.2223 -395.2223 168.8209 100.57663 67.541426 338.34466 -395.2223 0 280300 -395.2233 -395.2233 -166.81624 -232.36447 -254.04295 -14.041304 -395.2233 0 280400 -395.22374 -395.22374 1.1274894 1.4996033 0.83842161 1.0444433 -395.22374 0 280500 -395.22375 -395.22375 0.80342049 -0.14961948 1.0500459 1.5098351 -395.22375 0 280600 -395.22375 -395.22375 0.6576305 1.0113986 -0.18115059 1.1426435 -395.22375 0 280700 -395.22375 -395.22375 -0.10539562 -0.094970711 -0.1893219 -0.03189425 -395.22375 0 280800 -395.22375 -395.22375 0.00022433695 0.025164113 0.094590736 -0.11908184 -395.22375 0 280900 -395.22375 -395.22375 0.12196914 0.13420628 0.11292356 0.11877758 -395.22375 0 281000 -395.22375 -395.22375 0.0046889242 0.0058080429 0.0031299339 0.0051287957 -395.22375 0 281082 -395.22375 -395.22375 -0.0012308472 -0.0042900948 0.0070067669 -0.0064092136 -395.22375 0 Loop time of 0.832077 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 = -395.222297628 -395.223746793 -395.223746793 Force two-norm initial, final = 0.445427 1.25966e-05 Force max component initial, final = 0.406179 8.41402e-06 Final line search alpha, max atom move = 1 8.41402e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70617 | 0.70617 | 0.70617 | 0.0 | 84.87 Neigh | 0.032641 | 0.032641 | 0.032641 | 0.0 | 3.92 Comm | 0.024094 | 0.024094 | 0.024094 | 0.0 | 2.90 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.09 Other | | 0.06828 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 Neighbor list builds = 64 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 : 281082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281082 -395.17091 -395.17091 186.00195 135.11564 40.161099 382.7291 -395.17091 0 281100 -395.17247 -395.17247 -6.5408515 -42.764433 27.168285 -4.0264058 -395.17247 0 281200 -395.17268 -395.17268 -0.027647013 -1.485427 0.6208509 0.78163507 -395.17268 0 281300 -395.17269 -395.17269 0.048978176 0.14902381 -0.023983936 0.02189465 -395.17269 0 281400 -395.17269 -395.17269 0.076284104 0.082261171 0.11451431 0.032076828 -395.17269 0 281500 -395.17269 -395.17269 -0.15661009 -0.16861989 -0.24444594 -0.056764441 -395.17269 0 281600 -395.17269 -395.17269 9.1774434e-06 5.0257534e-05 -7.712468e-06 -1.5012736e-05 -395.17269 0 281700 -395.17269 -395.17269 -8.7300308e-05 -9.3081183e-05 -0.00012316794 -4.5651801e-05 -395.17269 0 281800 -395.17269 -395.17269 1.4158017e-06 1.4352241e-06 1.3786051e-06 1.4335757e-06 -395.17269 0 281900 -395.17269 -395.17269 -6.2574916e-09 -1.6785255e-08 -8.2015817e-09 6.2143616e-09 -395.17269 0 281917 -395.17269 -395.17269 1.4305818e-09 1.6254119e-09 -7.1278443e-10 3.3791179e-09 -395.17269 0 Loop time of 0.882441 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170905088 -395.172694551 -395.172694551 Force two-norm initial, final = 0.504334 6.87712e-12 Force max component initial, final = 0.459562 4.05725e-12 Final line search alpha, max atom move = 1 4.05725e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75791 | 0.75791 | 0.75791 | 0.0 | 85.89 Neigh | 0.025508 | 0.025508 | 0.025508 | 0.0 | 2.89 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 2.83 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.07315 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 281917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281917 -395.12244 -395.12244 113.50307 67.260882 2.6014779 270.64684 -395.12244 0 282000 -395.12324 -395.12324 -7.9990609 -1.5319059 -14.158164 -8.3071123 -395.12324 0 282100 -395.12325 -395.12325 -1.3746162 -0.82589782 -0.23139422 -3.0665565 -395.12325 0 282200 -395.12325 -395.12325 -0.3304192 -0.67312962 -0.19402011 -0.12410786 -395.12325 0 282300 -395.12325 -395.12325 -0.00030574504 0.0055851462 -0.033417077 0.026914696 -395.12325 0 282400 -395.12325 -395.12325 0.00048622554 0.0012473115 0.0014126224 -0.0012012573 -395.12325 0 282500 -395.12325 -395.12325 -0.0012060644 -0.0028038125 -0.001246021 0.00043164045 -395.12325 0 282600 -395.12325 -395.12325 0.00039697816 0.00043476043 0.00021148671 0.00054468735 -395.12325 0 282700 -395.12325 -395.12325 1.7965236e-08 2.5990466e-07 -4.1800794e-08 -1.6420816e-07 -395.12325 0 282749 -395.12325 -395.12325 -6.8370367e-08 -4.7916249e-08 -5.1489541e-08 -1.0570531e-07 -395.12325 0 Loop time of 0.880568 on 1 procs for 832 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12244308 -395.123254372 -395.123254372 Force two-norm initial, final = 0.344134 1.53015e-10 Force max component initial, final = 0.325059 1.26947e-10 Final line search alpha, max atom move = 1 1.26947e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76029 | 0.76029 | 0.76029 | 0.0 | 86.34 Neigh | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.61 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 2.79 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.09 Other | | 0.07182 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 50 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 : 282749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282749 -395.07701 -395.07701 56.663513 7.4495384 -29.59297 192.13397 -395.07701 0 282800 -395.07734 -395.07734 -0.88306021 2.36176 -2.6429079 -2.3680327 -395.07734 0 282900 -395.07735 -395.07735 0.55780964 0.77705839 0.40637524 0.48999528 -395.07735 0 283000 -395.07735 -395.07735 0.74306241 0.21250458 1.1481089 0.86857373 -395.07735 0 283100 -395.07735 -395.07735 0.85612245 0.77461901 0.84760915 0.9461392 -395.07735 0 283200 -395.07735 -395.07735 0.02460729 0.048978871 0.12859512 -0.10375212 -395.07735 0 283300 -395.07735 -395.07735 0.049205752 0.060481318 -0.010730321 0.097866258 -395.07735 0 283400 -395.07735 -395.07735 -0.037364826 -0.03528315 -0.06812348 -0.008687848 -395.07735 0 283500 -395.07735 -395.07735 -0.0013507521 -0.0005216522 -0.0022626017 -0.0012680024 -395.07735 0 283600 -395.07735 -395.07735 -0.00026140516 -0.00031414426 -0.00011241304 -0.00035765817 -395.07735 0 283700 -395.07735 -395.07735 -1.0929847e-05 -6.9841147e-06 -1.1044965e-05 -1.4760462e-05 -395.07735 0 283800 -395.07735 -395.07735 -1.4535514e-08 1.3725015e-08 -6.6999581e-08 9.6680238e-09 -395.07735 0 283896 -395.07735 -395.07735 -7.1939712e-09 -9.8246603e-10 -6.102254e-09 -1.4497194e-08 -395.07735 0 Loop time of 1.18774 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.077005642 -395.077354113 -395.077354113 Force two-norm initial, final = 0.238475 1.91245e-11 Force max component initial, final = 0.230796 1.74124e-11 Final line search alpha, max atom move = 1 1.74124e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 86.95 Neigh | 0.02511 | 0.02511 | 0.02511 | 0.0 | 2.11 Comm | 0.032942 | 0.032942 | 0.032942 | 0.0 | 2.77 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.09 Other | | 0.09568 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283896 -395.03866 -395.03866 31.197278 -18.580556 -40.266939 152.43933 -395.03866 0 283900 -395.03869 -395.03869 -25.835107 -58.457581 -52.02228 32.974539 -395.03869 0 284000 -395.03884 -395.03884 0.20596014 0.34692002 -0.30455823 0.57551863 -395.03884 0 284100 -395.03884 -395.03884 0.00644863 -0.006727898 0.0062058892 0.019867899 -395.03884 0 284200 -395.03884 -395.03884 0.00017080368 0.006927454 -0.012730393 0.0063153503 -395.03884 0 284300 -395.03884 -395.03884 -0.00038435224 -0.0046747537 0.0037675277 -0.00024583074 -395.03884 0 284400 -395.03884 -395.03884 -7.1018465e-08 -1.1612214e-07 -2.2921155e-07 1.3227829e-07 -395.03884 0 284500 -395.03884 -395.03884 8.6064095e-08 1.7511297e-07 5.9149654e-08 2.3929658e-08 -395.03884 0 284600 -395.03884 -395.03884 -3.656277e-09 -2.8565275e-09 -2.6742275e-09 -5.4380759e-09 -395.03884 0 284604 -395.03884 -395.03884 -3.414638e-11 1.2679916e-09 5.3512321e-10 -1.9055539e-09 -395.03884 0 Loop time of 0.740254 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038664821 -395.038842237 -395.038842237 Force two-norm initial, final = 0.192903 2.93478e-12 Force max component initial, final = 0.183129 2.28889e-12 Final line search alpha, max atom move = 1 2.28889e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64611 | 0.64611 | 0.64611 | 0.0 | 87.28 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 1.86 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 2.74 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.08 Other | | 0.05933 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284604 -395.01138 -395.01138 35.482526 -12.262013 -19.066026 137.77562 -395.01138 0 284700 -395.01149 -395.01149 0.88667887 0.4329392 2.2121891 0.014908295 -395.01149 0 284800 -395.01149 -395.01149 -0.40353269 -0.52260259 -0.39681951 -0.29117598 -395.01149 0 284900 -395.01149 -395.01149 -0.0015463869 -0.0012897633 -0.0015829411 -0.0017664565 -395.01149 0 284928 -395.01149 -395.01149 -3.0254723e-05 0.00052316019 -0.00087704438 0.00026312002 -395.01149 0 Loop time of 0.351912 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01137516 -395.011493414 -395.011493414 Force two-norm initial, final = 0.168857 1.79404e-06 Force max component initial, final = 0.165521 1.05381e-06 Final line search alpha, max atom move = 1 1.05381e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30152 | 0.30152 | 0.30152 | 0.0 | 85.68 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.52 Comm | 0.0097649 | 0.0097649 | 0.0097649 | 0.0 | 2.77 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.09 Other | | 0.02786 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 284928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284928 -394.9977 -394.9977 62.677828 17.082882 33.107755 137.84285 -394.9977 0 285000 -394.99781 -394.99781 0.073489159 1.0456651 -0.85916248 0.033964908 -394.99781 0 285100 -394.99781 -394.99781 -0.39109882 -0.68013875 -0.39634796 -0.096809758 -394.99781 0 285200 -394.99781 -394.99781 -0.1615139 -0.17483712 0.020084934 -0.32978951 -394.99781 0 285300 -394.99781 -394.99781 0.094357505 0.089288544 0.033501935 0.16028204 -394.99781 0 285400 -394.99781 -394.99781 0.034968825 0.018857546 0.068342701 0.017706229 -394.99781 0 285440 -394.99781 -394.99781 0.0036829131 0.0015465583 0.0026465082 0.0068556727 -394.99781 0 Loop time of 0.573167 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997704764 -394.997811106 -394.997811106 Force two-norm initial, final = 0.172336 1.05064e-05 Force max component initial, final = 0.165611 8.23638e-06 Final line search alpha, max atom move = 1 8.23638e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48675 | 0.48675 | 0.48675 | 0.0 | 84.92 Neigh | 0.02343 | 0.02343 | 0.02343 | 0.0 | 4.09 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 2.81 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.08 Other | | 0.04634 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23881 ave 23881 max 23881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23881 Ave neighs/atom = 205.871 Neighbor list builds = 42 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 : 285440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285440 -394.99831 -394.99831 68.107031 26.446549 65.884175 111.99037 -394.99831 0 285500 -394.99837 -394.99837 -2.4008106 -3.4143895 -0.98316338 -2.804879 -394.99837 0 285600 -394.99838 -394.99838 0.15240507 0.14068034 0.20673675 0.10979813 -394.99838 0 285700 -394.99838 -394.99838 0.19948823 0.12314158 0.26966963 0.20565349 -394.99838 0 285800 -394.99838 -394.99838 -0.024833916 -0.024002126 -0.060091303 0.0095916809 -394.99838 0 285900 -394.99838 -394.99838 -0.00026898446 -3.0811328e-05 0.0002103188 -0.00098646085 -394.99838 0 286000 -394.99838 -394.99838 1.527208e-05 1.7560867e-05 1.398814e-05 1.4267232e-05 -394.99838 0 286008 -394.99838 -394.99838 2.2554538e-08 -1.9345196e-08 -1.4425122e-07 2.3126003e-07 -394.99838 0 Loop time of 0.619912 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99830914 -394.99837607 -394.99837607 Force two-norm initial, final = 0.159958 2.46431e-09 Force max component initial, final = 0.134563 6.55412e-10 Final line search alpha, max atom move = 1 6.55412e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54094 | 0.54094 | 0.54094 | 0.0 | 87.26 Neigh | 0.011372 | 0.011372 | 0.011372 | 0.0 | 1.83 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 2.71 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.09 Other | | 0.0501 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23877 ave 23877 max 23877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23877 Ave neighs/atom = 205.836 Neighbor list builds = 22 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 : 286008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286008 -395.01138 -395.01138 34.715715 -3.3504901 62.668822 44.828813 -395.01138 0 286100 -395.01144 -395.01144 1.0411337 1.9207457 1.1070164 0.095638979 -395.01144 0 286200 -395.01144 -395.01144 0.94624768 0.0064143526 1.0756339 1.7566948 -395.01144 0 286300 -395.01144 -395.01144 0.71715852 1.0480395 1.0917881 0.011647949 -395.01144 0 286400 -395.01144 -395.01144 1.3062694 1.4402217 1.5975063 0.88108003 -395.01144 0 286500 -395.01144 -395.01144 0.10288285 0.12173828 0.084710426 0.10219983 -395.01144 0 286600 -395.01144 -395.01144 0.0059483843 -0.024311327 0.014923633 0.027232847 -395.01144 0 286700 -395.01144 -395.01144 0.0051211164 -0.001797663 0.0076903679 0.0094706444 -395.01144 0 286800 -395.01144 -395.01144 4.220289e-05 0.00010874857 4.6187827e-05 -2.832773e-05 -395.01144 0 286900 -395.01144 -395.01144 7.7141563e-06 9.0307268e-06 6.9155146e-06 7.1962275e-06 -395.01144 0 287000 -395.01144 -395.01144 3.5013302e-09 2.1025436e-08 -2.9819875e-09 -7.5394574e-09 -395.01144 0 Loop time of 1.04371 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01138194 -395.011440106 -395.011440106 Force two-norm initial, final = 0.0958549 3.03e-11 Force max component initial, final = 0.0753078 2.52683e-11 Final line search alpha, max atom move = 1 2.52683e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92278 | 0.92278 | 0.92278 | 0.0 | 88.41 Neigh | 0.0087409 | 0.0087409 | 0.0087409 | 0.0 | 0.84 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 2.63 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.08371 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 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 : 287000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287000 -395.03349 -395.03349 -27.20473 -61.470944 32.728432 -52.871677 -395.03349 0 287100 -395.03374 -395.03374 -0.30835269 -0.54090377 -0.20110229 -0.18305201 -395.03374 0 287200 -395.03374 -395.03374 -0.81031935 -0.56176356 -0.56957059 -1.2996239 -395.03374 0 287300 -395.03374 -395.03374 0.030453537 0.023481151 0.036559747 0.031319714 -395.03374 0 287400 -395.03374 -395.03374 -0.00099380833 -0.001091986 -0.0010586601 -0.0008307789 -395.03374 0 287429 -395.03374 -395.03374 6.0023491e-09 -1.0814452e-08 1.078894e-08 1.8032558e-08 -395.03374 0 Loop time of 0.471933 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033490364 -395.033744949 -395.033744949 Force two-norm initial, final = 0.115417 1.44845e-09 Force max component initial, final = 0.0738711 3.39123e-10 Final line search alpha, max atom move = 1 3.39123e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40575 | 0.40575 | 0.40575 | 0.0 | 85.98 Neigh | 0.014302 | 0.014302 | 0.014302 | 0.0 | 3.03 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 2.77 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.08 Other | | 0.03833 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287429 -395.06163 -395.06163 -106.92637 -130.96104 -9.5419065 -180.27617 -395.06163 0 287500 -395.06259 -395.06259 -0.61660578 -0.37025952 -2.2161065 0.73654874 -395.06259 0 287600 -395.06261 -395.06261 -2.4444914 -2.642287 -2.1268148 -2.5643725 -395.06261 0 287700 -395.06261 -395.06261 0.11117699 0.073238439 0.14787106 0.11242148 -395.06261 0 287800 -395.06261 -395.06261 0.0054892444 -0.021794382 0.032238343 0.0060237726 -395.06261 0 287900 -395.06261 -395.06261 0.0016341515 -0.027004162 -0.00034741138 0.032254028 -395.06261 0 288000 -395.06261 -395.06261 0.00076460074 0.0045291867 -0.0039431934 0.0017078089 -395.06261 0 288100 -395.06261 -395.06261 0.0022767166 0.0029212203 0.0025487006 0.001360229 -395.06261 0 288200 -395.06261 -395.06261 -8.7157638e-09 1.0874515e-07 -1.9885742e-07 6.3964982e-08 -395.06261 0 288207 -395.06261 -395.06261 -3.2418729e-08 3.6126452e-08 -1.2080604e-07 -1.2576594e-08 -395.06261 0 Loop time of 0.868594 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.061626361 -395.062614329 -395.062614329 Force two-norm initial, final = 0.280435 3.95818e-10 Force max component initial, final = 0.216627 1.45113e-10 Final line search alpha, max atom move = 1 1.45113e-10 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75315 | 0.75315 | 0.75315 | 0.0 | 86.71 Neigh | 0.021553 | 0.021553 | 0.021553 | 0.0 | 2.48 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.70 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.08 Other | | 0.06958 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288207 -395.09513 -395.09513 -167.14079 -161.5821 -50.162844 -289.67742 -395.09513 0 288300 -395.0969 -395.0969 -1.0047328 0.85756775 -4.2698929 0.3981268 -395.0969 0 288400 -395.09692 -395.09692 0.10718404 -0.12605463 -0.21004019 0.65764693 -395.09692 0 288500 -395.09692 -395.09692 -0.036364078 -0.017757387 -0.070477172 -0.020857674 -395.09692 0 288600 -395.09692 -395.09692 0.11160598 0.043165381 0.094872042 0.19678053 -395.09692 0 288700 -395.09692 -395.09692 1.0740446e-06 -2.0379595e-06 1.9367255e-07 5.0664206e-06 -395.09692 0 288800 -395.09692 -395.09692 -4.7096177e-09 -4.371828e-08 -3.9679143e-08 6.926857e-08 -395.09692 0 288900 -395.09692 -395.09692 7.6130409e-11 8.0699102e-10 -1.1919057e-09 6.1330588e-10 -395.09692 0 288916 -395.09692 -395.09692 5.0728197e-10 3.067242e-10 7.6670073e-10 4.4842099e-10 -395.09692 0 Loop time of 0.816822 on 1 procs for 709 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095125117 -395.096923222 -395.096923222 Force two-norm initial, final = 0.418179 1.49137e-12 Force max component initial, final = 0.348009 9.20693e-13 Final line search alpha, max atom move = 1 9.20693e-13 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 85.09 Neigh | 0.03464 | 0.03464 | 0.03464 | 0.0 | 4.24 Comm | 0.022832 | 0.022832 | 0.022832 | 0.0 | 2.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.06351 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288916 -395.12875 -395.12875 -133.00881 -84.26973 -82.937776 -231.81892 -395.12875 0 289000 -395.12972 -395.12972 6.4263442 12.876475 3.2637534 3.1388045 -395.12972 0 289100 -395.12973 -395.12973 1.3622221 1.8754304 1.9790346 0.23220116 -395.12973 0 289200 -395.12973 -395.12973 -0.10743136 -0.26700783 0.24381082 -0.29909706 -395.12973 0 289300 -395.12973 -395.12973 0.029990838 0.043481194 0.031023092 0.015468227 -395.12973 0 289400 -395.12973 -395.12973 0.0096258745 0.0096541416 0.0060487627 0.013174719 -395.12973 0 289500 -395.12973 -395.12973 0.0043923447 0.0055931937 0.0043976406 0.0031861996 -395.12973 0 289600 -395.12973 -395.12973 0.0039195011 0.0028611801 0.0012681106 0.0076292128 -395.12973 0 289669 -395.12973 -395.12973 3.1645236e-05 8.1230963e-05 7.4927909e-05 -6.1223163e-05 -395.12973 0 Loop time of 0.848544 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128752698 -395.129729043 -395.129729043 Force two-norm initial, final = 0.324277 3.59706e-07 Force max component initial, final = 0.278413 9.75356e-08 Final line search alpha, max atom move = 1 9.75356e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73394 | 0.73394 | 0.73394 | 0.0 | 86.49 Neigh | 0.023752 | 0.023752 | 0.023752 | 0.0 | 2.80 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 2.71 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.06704 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289669 -395.15234 -395.15234 -96.707228 -18.311527 -103.10364 -168.70652 -395.15234 0 289700 -395.1528 -395.1528 -4.8691046 1.8006257 13.838063 -30.246002 -395.1528 0 289800 -395.15284 -395.15284 -2.3106636 6.4959526 -4.5992142 -8.8287293 -395.15284 0 289900 -395.15284 -395.15284 -0.0017076735 -0.19996295 0.0082173686 0.18662256 -395.15284 0 290000 -395.15284 -395.15284 -0.0022758314 -0.0012445745 -0.0023338013 -0.0032491185 -395.15284 0 290100 -395.15284 -395.15284 4.1341411e-06 4.0898207e-06 4.3010473e-06 4.0115554e-06 -395.15284 0 290200 -395.15284 -395.15284 -9.0525382e-09 -4.0131842e-08 -1.6185914e-08 2.9160141e-08 -395.15284 0 290262 -395.15284 -395.15284 -4.5073572e-09 -7.4708003e-09 -2.6849775e-09 -3.3662938e-09 -395.15284 0 Loop time of 0.647656 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15234146 -395.152842039 -395.152842039 Force two-norm initial, final = 0.246045 1.18944e-11 Force max component initial, final = 0.202571 8.96817e-12 Final line search alpha, max atom move = 1 8.96817e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56006 | 0.56006 | 0.56006 | 0.0 | 86.47 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 2.98 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 2.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.05024 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 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 : 290262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290262 -395.16294 -395.16294 -43.388129 74.313128 -98.853562 -105.62395 -395.16294 0 290300 -395.16314 -395.16314 7.9453033 13.773053 1.8780895 8.184767 -395.16314 0 290400 -395.16316 -395.16316 0.35270337 0.54396458 0.23039442 0.2837511 -395.16316 0 290500 -395.16316 -395.16316 -0.028900023 -0.08565175 -0.16715391 0.16610559 -395.16316 0 290600 -395.16316 -395.16316 -0.034773065 -0.056017063 -0.0047885605 -0.043513571 -395.16316 0 290700 -395.16316 -395.16316 0.00022284097 -0.0045120483 0.00055869627 0.0046218749 -395.16316 0 290800 -395.16316 -395.16316 0.0022843124 0.0029836724 0.0019133206 0.0019559443 -395.16316 0 290887 -395.16316 -395.16316 0.00037469215 0.00096304582 -0.00083614656 0.00099717719 -395.16316 0 Loop time of 0.671381 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162937934 -395.163161229 -395.163161229 Force two-norm initial, final = 0.19876 1.95816e-06 Force max component initial, final = 0.126805 1.19719e-06 Final line search alpha, max atom move = 1 1.19719e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58375 | 0.58375 | 0.58375 | 0.0 | 86.95 Neigh | 0.016252 | 0.016252 | 0.016252 | 0.0 | 2.42 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.08 Other | | 0.05243 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 290887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290887 -395.1604 -395.1604 60.414398 240.60577 -72.379205 13.016625 -395.1604 0 290900 -395.16048 -395.16048 -6.6369205 -4.2848493 -15.099194 -0.52671846 -395.16048 0 291000 -395.16048 -395.16048 -0.033577375 -0.23479788 0.30707207 -0.17300632 -395.16048 0 291100 -395.16049 -395.16049 -0.087792881 -0.17593198 -0.069897359 -0.017549302 -395.16049 0 291200 -395.16049 -395.16049 -0.21708864 -0.032862543 -0.28302711 -0.33537626 -395.16049 0 291300 -395.16049 -395.16049 0.0025999701 0.016251979 -0.0096437811 0.0011917122 -395.16049 0 291320 -395.16049 -395.16049 -0.0011165327 -0.001269496 -0.0010848081 -0.00099529409 -395.16049 0 Loop time of 0.47882 on 1 procs for 433 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16039761 -395.160485156 -395.160485156 Force two-norm initial, final = 0.302411 2.89957e-06 Force max component initial, final = 0.28883 1.52357e-06 Final line search alpha, max atom move = 1 1.52357e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42356 | 0.42356 | 0.42356 | 0.0 | 88.46 Neigh | 0.0034511 | 0.0034511 | 0.0034511 | 0.0 | 0.72 Comm | 0.012573 | 0.012573 | 0.012573 | 0.0 | 2.63 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.08 Other | | 0.03875 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 291320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291320 -395.14581 -395.14581 122.08283 306.98649 -62.466399 121.72841 -395.14581 0 291400 -395.14622 -395.14622 -12.990164 -2.7845667 -13.234968 -22.950958 -395.14622 0 291500 -395.14623 -395.14623 -0.34881598 -0.87003451 -0.077652563 -0.098760868 -395.14623 0 291600 -395.14623 -395.14623 -0.027905155 -0.089391027 0.21584509 -0.21016953 -395.14623 0 291700 -395.14623 -395.14623 -0.021171856 -0.20843644 0.032097927 0.11282294 -395.14623 0 291800 -395.14623 -395.14623 0.0059817865 0.0060868067 0.0051569182 0.0067016347 -395.14623 0 291900 -395.14623 -395.14623 -9.0641681e-06 -9.1612882e-06 -8.6382956e-06 -9.3929204e-06 -395.14623 0 292000 -395.14623 -395.14623 2.6096481e-07 2.5526408e-07 1.8963333e-07 3.3799702e-07 -395.14623 0 292100 -395.14623 -395.14623 1.2849127e-08 7.9389142e-09 2.40581e-08 6.5503657e-09 -395.14623 0 292200 -395.14623 -395.14623 -1.8253677e-09 -3.0305876e-09 -8.0529122e-11 -2.3649863e-09 -395.14623 0 292211 -395.14623 -395.14623 -3.9096178e-10 -1.6247066e-09 -1.2168443e-09 1.6686656e-09 -395.14623 0 Loop time of 1.07119 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145810732 -395.146228399 -395.146228399 Force two-norm initial, final = 0.406535 3.77999e-12 Force max component initial, final = 0.368545 2.00354e-12 Final line search alpha, max atom move = 1 2.00354e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91871 | 0.91871 | 0.91871 | 0.0 | 85.76 Neigh | 0.033894 | 0.033894 | 0.033894 | 0.0 | 3.16 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 2.76 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.08 Other | | 0.08799 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 292211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292211 -395.12258 -395.12258 131.67091 270.07007 -64.906736 189.8494 -395.12258 0 292300 -395.12344 -395.12344 -0.9129284 -1.2068089 -0.79170159 -0.74027475 -395.12344 0 292400 -395.12344 -395.12344 -0.2600567 -0.28428719 -0.13536738 -0.36051553 -395.12344 0 292500 -395.12344 -395.12344 -0.0014439799 0.0027748083 0.029228168 -0.036334915 -395.12344 0 292600 -395.12344 -395.12344 -0.10710299 -0.10654132 -0.10995498 -0.10481266 -395.12344 0 292700 -395.12344 -395.12344 0.00032079646 0.0004080051 0.0003734733 0.00018091098 -395.12344 0 292800 -395.12344 -395.12344 -8.2759184e-07 -1.2591939e-06 -9.0262602e-07 -3.2095564e-07 -395.12344 0 292852 -395.12344 -395.12344 1.7977196e-09 7.6725997e-09 -2.95129e-09 6.71849e-10 -395.12344 0 Loop time of 0.755769 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122578598 -395.123442102 -395.123442102 Force two-norm initial, final = 0.411338 2.06401e-11 Force max component initial, final = 0.324293 9.21257e-12 Final line search alpha, max atom move = 1 9.21257e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64734 | 0.64734 | 0.64734 | 0.0 | 85.65 Neigh | 0.023988 | 0.023988 | 0.023988 | 0.0 | 3.17 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 2.78 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Other | | 0.06268 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 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 : 292852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292852 -395.0929 -395.0929 119.28019 193.99615 -58.159085 222.00349 -395.0929 0 292900 -395.09398 -395.09398 -2.6257517 -2.0931821 -2.9963093 -2.7877638 -395.09398 0 293000 -395.09403 -395.09403 2.2518021 0.10886423 4.6810172 1.965525 -395.09403 0 293100 -395.09403 -395.09403 0.23285715 0.65400795 0.47097119 -0.42640768 -395.09403 0 293200 -395.09403 -395.09403 -0.25125605 -0.27017632 -0.14680285 -0.33678897 -395.09403 0 293300 -395.09403 -395.09403 -0.00026896457 -0.00019999033 0.00035093105 -0.00095783445 -395.09403 0 293400 -395.09403 -395.09403 6.7256944e-05 9.0462812e-05 3.3805831e-05 7.7502189e-05 -395.09403 0 293500 -395.09403 -395.09403 -2.7569033e-06 -2.9488782e-06 -3.0238252e-06 -2.2980065e-06 -395.09403 0 293600 -395.09403 -395.09403 -2.0062619e-08 6.5498659e-09 -4.9093586e-08 -1.7644137e-08 -395.09403 0 293700 -395.09403 -395.09403 -2.5599791e-09 -3.496389e-09 -1.5374604e-09 -2.6460878e-09 -395.09403 0 293738 -395.09403 -395.09403 -2.9314699e-09 -3.9068966e-09 -1.6213925e-09 -3.2661207e-09 -395.09403 0 Loop time of 1.08332 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092900366 -395.094031013 -395.094031013 Force two-norm initial, final = 0.373094 8.42792e-12 Force max component initial, final = 0.26664 4.69265e-12 Final line search alpha, max atom move = 1 4.69265e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92685 | 0.92685 | 0.92685 | 0.0 | 85.56 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 3.30 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 2.80 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.08925 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293738 -395.05592 -395.05592 69.105003 41.87617 -41.857413 207.29625 -395.05592 0 293800 -395.05696 -395.05696 -4.4860266 -16.696827 11.525436 -8.2866892 -395.05696 0 293900 -395.05698 -395.05698 -0.47865806 -0.17559063 -1.026693 -0.23369053 -395.05698 0 294000 -395.05698 -395.05698 -0.20195379 -0.23606098 0.081842451 -0.45164284 -395.05698 0 294100 -395.05698 -395.05698 -0.0014062214 -0.002202061 -0.00059658674 -0.0014200164 -395.05698 0 294200 -395.05698 -395.05698 1.0649585e-06 -2.6836361e-06 4.4067252e-06 1.4717865e-06 -395.05698 0 294300 -395.05698 -395.05698 1.5682108e-08 -6.3012934e-09 -1.0921621e-07 1.6256383e-07 -395.05698 0 294400 -395.05698 -395.05698 5.3998408e-11 -1.0616314e-09 5.078039e-10 7.1582274e-10 -395.05698 0 294421 -395.05698 -395.05698 -1.2649036e-09 -1.8659452e-09 -2.1539206e-09 2.2515505e-10 -395.05698 0 Loop time of 0.821393 on 1 procs for 683 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.055918351 -395.056982895 -395.056982895 Force two-norm initial, final = 0.27662 3.5793e-12 Force max component initial, final = 0.249032 2.58813e-12 Final line search alpha, max atom move = 1 2.58813e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70442 | 0.70442 | 0.70442 | 0.0 | 85.76 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 3.16 Comm | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.79 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.06722 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 49 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 : 294421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294421 -395.00999 -395.00999 1.0825045 -162.10076 -21.132684 186.48095 -395.00999 0 294500 -395.01104 -395.01104 -2.4891118 14.460424 -9.0490738 -12.878685 -395.01104 0 294600 -395.01104 -395.01104 -0.53122048 0.12106219 -1.019183 -0.69554068 -395.01104 0 294700 -395.01104 -395.01104 -0.50655754 -1.1963663 -0.052464018 -0.2708423 -395.01104 0 294800 -395.01105 -395.01105 0.22487202 -0.20432976 0.5054671 0.37347874 -395.01105 0 294900 -395.01105 -395.01105 0.0060443815 0.0058683364 0.0025968714 0.0096679368 -395.01105 0 295000 -395.01105 -395.01105 4.8043752e-07 -3.5288449e-06 -5.1902776e-06 1.0160435e-05 -395.01105 0 295100 -395.01105 -395.01105 3.7432073e-08 -1.9480266e-06 -6.809578e-08 2.1284186e-06 -395.01105 0 295200 -395.01105 -395.01105 -2.3513092e-09 -4.9342538e-09 -4.7780906e-10 -1.6418648e-09 -395.01105 0 295212 -395.01105 -395.01105 -3.2797278e-09 -2.1446458e-09 -1.4977265e-09 -6.196811e-09 -395.01105 0 Loop time of 0.927487 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.009989439 -395.011045219 -395.011045219 Force two-norm initial, final = 0.313508 8.41819e-12 Force max component initial, final = 0.224059 7.44394e-12 Final line search alpha, max atom move = 1 7.44394e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79556 | 0.79556 | 0.79556 | 0.0 | 85.78 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 3.28 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 2.78 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.08 Other | | 0.07482 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 205.966 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295212 -394.9564 -394.9564 3.8836857 -239.03928 3.8420427 246.84829 -394.9564 0 295300 -394.95824 -394.95824 -9.6135711 -4.323671 -13.611762 -10.90528 -394.95824 0 295400 -394.95826 -394.95826 0.3050887 0.53754393 -0.47289396 0.85061613 -394.95826 0 295500 -394.95826 -394.95826 0.063723486 0.1427712 0.013865083 0.034534178 -394.95826 0 295600 -394.95826 -394.95826 -0.049678861 0.53080888 -0.1156018 -0.56424366 -394.95826 0 295700 -394.95826 -394.95826 -0.003506269 0.032804345 -0.068594178 0.025271026 -394.95826 0 295800 -394.95826 -394.95826 -0.0079999696 -0.0052301822 -0.010305572 -0.0084641542 -394.95826 0 295900 -394.95826 -394.95826 7.345009e-06 5.7486354e-05 -5.1192608e-05 1.5741281e-05 -394.95826 0 296000 -394.95826 -394.95826 3.1208767e-07 2.79147e-07 4.4567923e-07 2.1143677e-07 -394.95826 0 296100 -394.95826 -394.95826 -1.8488099e-08 -2.7849045e-08 -1.0427408e-09 -2.6572513e-08 -394.95826 0 296136 -394.95826 -394.95826 -1.7180042e-08 -4.8264291e-10 -3.3349847e-08 -1.7707635e-08 -394.95826 0 Loop time of 1.19331 on 1 procs for 924 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 = -394.956395992 -394.958260344 -394.958260344 Force two-norm initial, final = 0.430774 4.54827e-11 Force max component initial, final = 0.296608 4.00709e-11 Final line search alpha, max atom move = 1 4.00709e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0306 | 1.0306 | 1.0306 | 0.0 | 86.36 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 2.62 Comm | 0.032138 | 0.032138 | 0.032138 | 0.0 | 2.69 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.08 Other | | 0.09817 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296136 -394.90316 -394.90316 87.332499 -118.80103 24.684091 356.11443 -394.90316 0 296200 -394.90629 -394.90629 0.085881269 6.9074247 3.05925 -9.7090308 -394.90629 0 296300 -394.90638 -394.90638 2.4398363 3.5409662 2.0146653 1.7638773 -394.90638 0 296400 -394.90638 -394.90638 0.060902419 0.35172169 -0.53019317 0.36117874 -394.90638 0 296500 -394.90638 -394.90638 0.14616854 0.17429612 0.10735454 0.15685495 -394.90638 0 296600 -394.90638 -394.90638 -0.00016013503 0.00024462262 -0.00021732611 -0.00050770159 -394.90638 0 296700 -394.90638 -394.90638 -1.7169637e-06 5.0065176e-06 -5.2472652e-06 -4.9101434e-06 -394.90638 0 296800 -394.90638 -394.90638 5.4029958e-10 4.4519728e-08 4.6463459e-09 -4.7545175e-08 -394.90638 0 296820 -394.90638 -394.90638 1.6412346e-09 3.2971721e-09 -4.4315563e-09 6.0580882e-09 -394.90638 0 Loop time of 0.781153 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.903158473 -394.906382521 -394.906382521 Force two-norm initial, final = 0.479442 1.67385e-11 Force max component initial, final = 0.427946 7.2789e-12 Final line search alpha, max atom move = 1 7.2789e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66724 | 0.66724 | 0.66724 | 0.0 | 85.42 Neigh | 0.029354 | 0.029354 | 0.029354 | 0.0 | 3.76 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Other | | 0.06199 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 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 : 296820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296820 -394.85693 -394.85693 101.43894 -45.519551 18.831984 331.0044 -394.85693 0 296900 -394.85953 -394.85953 8.6957572 10.314464 9.0328697 6.7399378 -394.85953 0 297000 -394.85956 -394.85956 0.020981958 0.049682269 -0.016804566 0.03006817 -394.85956 0 297100 -394.85956 -394.85956 -0.2146234 -0.38155371 -0.023560756 -0.23875573 -394.85956 0 297200 -394.85956 -394.85956 0.0031106831 0.014208143 0.032331582 -0.037207676 -394.85956 0 297243 -394.85956 -394.85956 -0.0011950047 -0.00064202229 0.0010054579 -0.0039484497 -394.85956 0 Loop time of 0.515224 on 1 procs for 423 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856930547 -394.859562995 -394.859562995 Force two-norm initial, final = 0.428614 8.07873e-06 Force max component initial, final = 0.397874 4.74569e-06 Final line search alpha, max atom move = 1 4.74569e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42376 | 0.42376 | 0.42376 | 0.0 | 82.25 Neigh | 0.036124 | 0.036124 | 0.036124 | 0.0 | 7.01 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 2.91 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.08 Other | | 0.03985 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 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 : 297243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297243 -394.81535 -394.81535 107.03869 -10.354625 10.573565 320.89713 -394.81535 0 297300 -394.81753 -394.81753 17.616309 1.0904914 37.939751 13.818684 -394.81753 0 297400 -394.81759 -394.81759 0.14584148 0.70527398 -0.55272789 0.28497837 -394.81759 0 297500 -394.81759 -394.81759 1.0747956 0.42901511 0.95505079 1.840321 -394.81759 0 297600 -394.81759 -394.81759 -0.43675097 -0.51086918 -0.69563407 -0.10374967 -394.81759 0 297700 -394.81759 -394.81759 0.0013979298 -0.0035423243 0.0019468429 0.0057892708 -394.81759 0 297800 -394.81759 -394.81759 0.0002951251 0.00056877138 0.00023000264 8.6601269e-05 -394.81759 0 297900 -394.81759 -394.81759 1.1266547e-05 1.9988511e-05 1.1784123e-05 2.0270055e-06 -394.81759 0 298000 -394.81759 -394.81759 -3.406634e-07 -6.2220833e-07 -7.8804277e-08 -3.2097761e-07 -394.81759 0 298100 -394.81759 -394.81759 -1.4044944e-09 -4.8529026e-09 -3.8895717e-09 4.528991e-09 -394.81759 0 298144 -394.81759 -394.81759 1.9638753e-09 2.7630576e-09 -2.1562583e-09 5.2848266e-09 -394.81759 0 Loop time of 1.10883 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 = -394.815345326 -394.817586755 -394.817586755 Force two-norm initial, final = 0.409422 8.30055e-12 Force max component initial, final = 0.38582 6.35361e-12 Final line search alpha, max atom move = 1 6.35361e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94905 | 0.94905 | 0.94905 | 0.0 | 85.59 Neigh | 0.034776 | 0.034776 | 0.034776 | 0.0 | 3.14 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 2.78 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.09 Other | | 0.09296 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 63 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 : 298144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298144 -394.77905 -394.77905 116.43328 14.93046 2.7508051 331.61858 -394.77905 0 298200 -394.78103 -394.78103 8.2833624 14.268314 6.7140985 3.867675 -394.78103 0 298300 -394.7811 -394.7811 1.1438257 4.7495221 -3.7331733 2.4151283 -394.7811 0 298400 -394.7811 -394.7811 -0.57170089 -0.85662229 -0.19089487 -0.66758549 -394.7811 0 298500 -394.7811 -394.7811 -0.80333306 0.20048025 -2.8555563 0.24507684 -394.7811 0 298600 -394.7811 -394.7811 -0.14783424 -0.14461612 -0.080172687 -0.21871392 -394.7811 0 298700 -394.7811 -394.7811 -0.018210155 -0.0037136883 0.012000428 -0.062917204 -394.7811 0 298800 -394.7811 -394.7811 -0.086305179 -0.0077520445 -0.11686394 -0.13429955 -394.7811 0 298900 -394.7811 -394.7811 0.00017056954 0.00031546994 0.00025760447 -6.1365803e-05 -394.7811 0 299000 -394.7811 -394.7811 1.8656833e-07 -8.7055696e-07 -5.1011263e-07 1.9403746e-06 -394.7811 0 299100 -394.7811 -394.7811 -1.1501232e-08 -1.2187099e-09 -3.2717471e-08 -5.6751588e-10 -394.7811 0 299200 -394.7811 -394.7811 2.7491489e-09 3.2738198e-09 1.1646637e-08 -6.6730099e-09 -394.7811 0 299253 -394.7811 -394.7811 -6.3369035e-10 -1.0955776e-09 3.1935112e-10 -1.1248445e-09 -394.7811 0 Loop time of 1.26096 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779048657 -394.781099389 -394.781099389 Force two-norm initial, final = 0.418709 2.14783e-12 Force max component initial, final = 0.398807 1.35266e-12 Final line search alpha, max atom move = 1 1.35266e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 86.96 Neigh | 0.025607 | 0.025607 | 0.025607 | 0.0 | 2.03 Comm | 0.034303 | 0.034303 | 0.034303 | 0.0 | 2.72 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.08 Other | | 0.1033 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 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 : 299253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299253 -394.74941 -394.74941 122.85152 39.121009 -4.9569841 334.39053 -394.74941 0 299300 -394.75111 -394.75111 9.204378 28.477219 -26.48445 25.620364 -394.75111 0 299400 -394.75119 -394.75119 0.52731116 0.097340371 1.1904189 0.29417419 -394.75119 0 299500 -394.75119 -394.75119 -0.044740544 -0.035027697 -0.046301246 -0.052892687 -394.75119 0 299600 -394.75119 -394.75119 -0.050073752 -0.065612 -0.044120802 -0.040488455 -394.75119 0 299700 -394.75119 -394.75119 -0.00031141747 -0.00029560142 -0.00032492334 -0.00031372764 -394.75119 0 299800 -394.75119 -394.75119 -9.7945713e-07 -1.4604317e-06 -7.8020666e-07 -6.97733e-07 -394.75119 0 299900 -394.75119 -394.75119 -4.3066583e-09 -9.4774683e-09 -3.1921993e-09 -2.5030727e-10 -394.75119 0 300000 -394.75119 -394.75119 -2.7032629e-10 -6.9611645e-10 -2.6851098e-09 2.5702474e-09 -394.75119 0 300100 -394.75119 -394.75119 -8.3764333e-10 -9.898277e-10 -1.6192897e-09 9.6187417e-11 -394.75119 0 300145 -394.75119 -394.75119 3.2302254e-09 3.5992649e-09 5.9997811e-09 9.1630203e-11 -394.75119 0 Loop time of 1.04536 on 1 procs for 892 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.749413632 -394.751194684 -394.751194684 Force two-norm initial, final = 0.420528 8.49414e-12 Force max component initial, final = 0.402241 7.21933e-12 Final line search alpha, max atom move = 1 7.21933e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88869 | 0.88869 | 0.88869 | 0.0 | 85.01 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 3.87 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 2.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.08 Other | | 0.08534 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300145 -394.72714 -394.72714 122.8361 67.281338 -9.9703275 311.19728 -394.72714 0 300200 -394.72842 -394.72842 -12.244952 -6.6638078 -18.931363 -11.139684 -394.72842 0 300300 -394.72849 -394.72849 -0.85280524 -4.68616 2.5835325 -0.45578827 -394.72849 0 300400 -394.72849 -394.72849 0.068445321 0.081188593 0.071524418 0.052622951 -394.72849 0 300500 -394.72849 -394.72849 -0.029113299 -0.028731284 -0.029216206 -0.029392408 -394.72849 0 300600 -394.72849 -394.72849 -1.7754473e-05 -0.00092727319 0.00021903064 0.00065497913 -394.72849 0 300700 -394.72849 -394.72849 -2.9188406e-07 1.2668413e-05 -8.5162473e-06 -5.0278182e-06 -394.72849 0 300800 -394.72849 -394.72849 -4.3666396e-09 -2.8143287e-08 -6.5363473e-09 2.1579716e-08 -394.72849 0 300872 -394.72849 -394.72849 -2.7410796e-09 1.1257327e-08 4.6152796e-09 -2.4095845e-08 -394.72849 0 Loop time of 0.8727 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.727137685 -394.728492918 -394.728492918 Force two-norm initial, final = 0.394763 4.71338e-11 Force max component initial, final = 0.374437 2.89909e-11 Final line search alpha, max atom move = 1 2.89909e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72699 | 0.72699 | 0.72699 | 0.0 | 83.30 Neigh | 0.049958 | 0.049958 | 0.049958 | 0.0 | 5.72 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 2.92 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.08 Other | | 0.06942 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300872 -394.71207 -394.71207 111.07653 86.376518 -11.817879 258.67095 -394.71207 0 300900 -394.71283 -394.71283 1.2663628 -5.5929635 5.2616771 4.1303748 -394.71283 0 301000 -394.71291 -394.71291 0.72101118 1.897243 1.3820082 -1.1162177 -394.71291 0 301100 -394.71291 -394.71291 -0.69638697 -0.84758873 -0.98492062 -0.25665155 -394.71291 0 301200 -394.71291 -394.71291 0.46813886 0.80225908 0.31648265 0.28567486 -394.71291 0 301300 -394.71291 -394.71291 -0.00012839822 0.0048954742 -0.00035576065 -0.0049249082 -394.71291 0 301392 -394.71291 -394.71291 -0.00011164082 -7.4099029e-05 1.746261e-05 -0.00027828604 -394.71291 0 Loop time of 0.617975 on 1 procs for 520 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.71207234 -394.712908466 -394.712908466 Force two-norm initial, final = 0.336011 1.18484e-06 Force max component initial, final = 0.311311 3.34908e-07 Final line search alpha, max atom move = 1 3.34908e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51531 | 0.51531 | 0.51531 | 0.0 | 83.39 Neigh | 0.034853 | 0.034853 | 0.034853 | 0.0 | 5.64 Comm | 0.017915 | 0.017915 | 0.017915 | 0.0 | 2.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.04928 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301392 -394.70365 -394.70365 79.996367 79.296074 -12.689955 173.38298 -394.70365 0 301400 -394.70386 -394.70386 -4.5185864 -2.2368107 -8.8777347 -2.4412137 -394.70386 0 301500 -394.70399 -394.70399 0.71469234 0.81657121 0.78567081 0.54183501 -394.70399 0 301600 -394.70399 -394.70399 -0.71022127 -1.9976811 -0.082936415 -0.05004631 -394.70399 0 301700 -394.70399 -394.70399 -0.17105004 -0.21852343 -0.012259921 -0.28236678 -394.70399 0 301800 -394.70399 -394.70399 0.00044331733 -0.00032824067 9.1476739e-05 0.0015667159 -394.70399 0 301849 -394.70399 -394.70399 -0.00075566608 -0.0021239982 1.1637021e-05 -0.00015463703 -394.70399 0 Loop time of 0.55189 on 1 procs for 457 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 = -394.703649173 -394.703989801 -394.703989801 Force two-norm initial, final = 0.233842 2.58542e-06 Force max component initial, final = 0.208711 2.55696e-06 Final line search alpha, max atom move = 1 2.55696e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 84.56 Neigh | 0.025373 | 0.025373 | 0.025373 | 0.0 | 4.60 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 2.81 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.08 Other | | 0.04382 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 301849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301849 -394.7012 -394.7012 28.220334 38.932332 -17.161068 62.889738 -394.7012 0 301900 -394.70124 -394.70124 -0.30174808 -0.13588197 -1.1742495 0.40488725 -394.70124 0 302000 -394.70125 -394.70125 -0.49066454 -1.0654747 0.34832085 -0.75483975 -394.70125 0 302100 -394.70125 -394.70125 -0.28228076 -0.39947662 -0.053895784 -0.39346988 -394.70125 0 302200 -394.70125 -394.70125 -0.10881239 -0.087092909 -0.15301621 -0.086328058 -394.70125 0 302300 -394.70125 -394.70125 -0.018514405 -0.026244027 -0.0059700492 -0.023329138 -394.70125 0 302400 -394.70125 -394.70125 -0.00036298877 -0.00063018927 1.7392626e-06 -0.0004605163 -394.70125 0 302500 -394.70125 -394.70125 -0.00013501842 -0.00042193568 8.2920239e-05 -6.6039809e-05 -394.70125 0 302600 -394.70125 -394.70125 -9.8572391e-06 -3.8682978e-05 7.6607927e-05 -6.7496666e-05 -394.70125 0 302700 -394.70125 -394.70125 -4.4853709e-08 2.4028759e-08 -5.4393829e-08 -1.0419606e-07 -394.70125 0 302752 -394.70125 -394.70125 -1.0598605e-08 1.44921e-08 -2.0877098e-08 -2.5410819e-08 -394.70125 0 Loop time of 1.01043 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701202355 -394.701247037 -394.701247037 Force two-norm initial, final = 0.092381 3.7606e-10 Force max component initial, final = 0.0757148 8.83972e-11 Final line search alpha, max atom move = 1 8.83972e-11 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8862 | 0.8862 | 0.8862 | 0.0 | 87.70 Neigh | 0.0099444 | 0.0099444 | 0.0099444 | 0.0 | 0.98 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 2.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.08588 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 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 : 302752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302752 -394.70453 -394.70453 -24.647984 -7.3666037 -19.992441 -46.584906 -394.70453 0 302800 -394.7046 -394.7046 -2.1729925 -1.2699504 -4.8591669 -0.38985999 -394.7046 0 302900 -394.70461 -394.70461 0.067852086 -0.099691946 0.64488787 -0.34163967 -394.70461 0 303000 -394.70461 -394.70461 -0.13676408 -0.20859431 -0.11356376 -0.088134157 -394.70461 0 303100 -394.70461 -394.70461 -0.11678934 -0.14636154 0.051031591 -0.25503806 -394.70461 0 303200 -394.70461 -394.70461 -0.0052181774 -0.0061952764 -0.0046894847 -0.004769771 -394.70461 0 303300 -394.70461 -394.70461 -6.1001685e-06 -6.5133019e-05 0.00013530741 -8.8474895e-05 -394.70461 0 303352 -394.70461 -394.70461 -3.7457362e-07 1.0274783e-05 6.1039866e-06 -1.750249e-05 -394.70461 0 Loop time of 0.707085 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.704525103 -394.704608388 -394.704608388 Force two-norm initial, final = 0.066558 2.55685e-08 Force max component initial, final = 0.0560875 2.10724e-08 Final line search alpha, max atom move = 1 2.10724e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61514 | 0.61514 | 0.61514 | 0.0 | 87.00 Neigh | 0.011606 | 0.011606 | 0.011606 | 0.0 | 1.64 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.73 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.06025 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303352 -394.71421 -394.71421 -60.563234 -28.706915 -13.825277 -139.15751 -394.71421 0 303400 -394.7146 -394.7146 2.2914568 2.8810456 1.2150603 2.7782645 -394.7146 0 303500 -394.71462 -394.71462 0.050720017 0.12784442 -0.13369585 0.15801148 -394.71462 0 303600 -394.71462 -394.71462 -0.21186733 -0.26581383 -0.42843712 0.05864895 -394.71462 0 303700 -394.71462 -394.71462 -0.040844002 -0.090375786 -0.028240687 -0.0039155327 -394.71462 0 303800 -394.71462 -394.71462 -0.0084643049 -0.013488755 -0.0096377494 -0.0022664105 -394.71462 0 303900 -394.71462 -394.71462 -0.00010414162 0.00072114326 -0.00030239488 -0.00073117325 -394.71462 0 304000 -394.71462 -394.71462 8.9883196e-06 9.7364354e-06 1.2779463e-05 4.4490606e-06 -394.71462 0 304100 -394.71462 -394.71462 2.0264127e-07 -1.6042073e-06 8.4818528e-07 1.3639459e-06 -394.71462 0 304200 -394.71462 -394.71462 2.4789722e-08 3.6539196e-08 1.2528451e-08 2.5301518e-08 -394.71462 0 304300 -394.71462 -394.71462 2.5370764e-09 4.2619058e-10 -5.4367171e-10 7.7287103e-09 -394.71462 0 304339 -394.71462 -394.71462 -3.3933803e-09 -7.4541364e-09 -3.4183669e-09 6.9236225e-10 -394.71462 0 Loop time of 1.13772 on 1 procs for 987 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.714214471 -394.714619815 -394.714619815 Force two-norm initial, final = 0.179473 1.01185e-11 Force max component initial, final = 0.167534 8.97308e-12 Final line search alpha, max atom move = 1 8.97308e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98272 | 0.98272 | 0.98272 | 0.0 | 86.38 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.48 Comm | 0.031384 | 0.031384 | 0.031384 | 0.0 | 2.76 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.09431 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304339 -394.73138 -394.73138 -84.599335 -30.366424 -5.7030561 -217.72852 -394.73138 0 304400 -394.73226 -394.73226 -18.04472 -13.27578 -28.63562 -12.222762 -394.73226 0 304500 -394.73229 -394.73229 6.0922508 5.5047037 5.2249924 7.5470565 -394.73229 0 304600 -394.73229 -394.73229 0.25554091 0.42851031 0.18342699 0.15468542 -394.73229 0 304700 -394.73229 -394.73229 2.9595389e-05 -3.6978426e-05 -8.9118544e-05 0.00021488314 -394.73229 0 304800 -394.73229 -394.73229 -9.1480876e-09 -1.1466265e-07 6.4573958e-08 2.2644434e-08 -394.73229 0 304900 -394.73229 -394.73229 -1.6765709e-09 -1.4511099e-10 -9.4096316e-10 -3.9436385e-09 -394.73229 0 304913 -394.73229 -394.73229 7.1105389e-09 9.1333993e-09 8.9663023e-09 3.2319153e-09 -394.73229 0 Loop time of 0.679614 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73138047 -394.732289837 -394.732289837 Force two-norm initial, final = 0.275276 1.68078e-11 Force max component initial, final = 0.262092 1.09923e-11 Final line search alpha, max atom move = 1 1.09923e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57067 | 0.57067 | 0.57067 | 0.0 | 83.97 Neigh | 0.032863 | 0.032863 | 0.032863 | 0.0 | 4.84 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 2.90 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.08 Other | | 0.05567 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 304913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304913 -394.75735 -394.75735 -105.09775 -25.530378 -3.1307488 -286.63213 -394.75735 0 305000 -394.75884 -394.75884 2.1450884 0.80320011 0.45998479 5.1720802 -394.75884 0 305100 -394.75886 -394.75886 -0.1617705 -0.1843932 -0.25399072 -0.046927583 -394.75886 0 305200 -394.75886 -394.75886 -0.17767988 -0.38196698 -0.079280193 -0.071792459 -394.75886 0 305300 -394.75886 -394.75886 0.016744805 -0.07527885 0.028402869 0.097110395 -394.75886 0 305400 -394.75886 -394.75886 -0.0018242261 0.02163404 -0.0037571845 -0.023349534 -394.75886 0 305500 -394.75886 -394.75886 -8.8713757e-06 -0.00027149213 -4.5563773e-06 0.00024943438 -394.75886 0 305600 -394.75886 -394.75886 -3.6079392e-08 2.4112254e-07 -5.8371185e-07 2.3435114e-07 -394.75886 0 305700 -394.75886 -394.75886 -4.1384118e-08 -1.6921103e-08 -6.3227687e-08 -4.4003564e-08 -394.75886 0 305800 -394.75886 -394.75886 -1.2649996e-08 -1.9537956e-08 4.3703087e-09 -2.2782339e-08 -394.75886 0 305844 -394.75886 -394.75886 1.0485388e-08 2.6223155e-09 8.3003438e-09 2.0533504e-08 -394.75886 0 Loop time of 0.987421 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.757346722 -394.758864791 -394.758864791 Force two-norm initial, final = 0.359534 2.77009e-11 Force max component initial, final = 0.344968 2.47141e-11 Final line search alpha, max atom move = 1 2.47141e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83841 | 0.83841 | 0.83841 | 0.0 | 84.91 Neigh | 0.042243 | 0.042243 | 0.042243 | 0.0 | 4.28 Comm | 0.028224 | 0.028224 | 0.028224 | 0.0 | 2.86 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.08 Other | | 0.07757 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24047 ave 24047 max 24047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24047 Ave neighs/atom = 207.302 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305844 -394.79321 -394.79321 -127.99078 -26.156957 -9.8633723 -347.952 -394.79321 0 305900 -394.79529 -394.79529 3.6626587 3.0592892 8.4805496 -0.55186278 -394.79529 0 306000 -394.79537 -394.79537 -0.16346792 -0.90210354 0.22768571 0.18401408 -394.79537 0 306100 -394.79537 -394.79537 -0.6096251 -0.2942404 -0.91588999 -0.61874491 -394.79537 0 306200 -394.79537 -394.79537 -0.083427062 -0.45233633 0.12913964 0.072915504 -394.79537 0 306300 -394.79537 -394.79537 -0.050555503 -0.13144903 0.092592555 -0.11281003 -394.79537 0 306400 -394.79537 -394.79537 -0.1606841 -0.074729355 -0.25056894 -0.15675401 -394.79537 0 306500 -394.79537 -394.79537 -0.015678508 -0.025911552 -0.0087727681 -0.012351204 -394.79537 0 306600 -394.79537 -394.79537 0.00095002984 0.0090190729 -0.010452624 0.0042836407 -394.79537 0 306700 -394.79537 -394.79537 0.00062141053 0.00098677965 0.0007468771 0.00013057485 -394.79537 0 306776 -394.79537 -394.79537 -4.0715477e-06 6.699859e-06 -1.4293726e-06 -1.7485129e-05 -394.79537 0 Loop time of 1.04134 on 1 procs for 932 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.79320595 -394.795367326 -394.795367326 Force two-norm initial, final = 0.435392 2.43627e-08 Force max component initial, final = 0.418665 2.10402e-08 Final line search alpha, max atom move = 1 2.10402e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88582 | 0.88582 | 0.88582 | 0.0 | 85.07 Neigh | 0.03997 | 0.03997 | 0.03997 | 0.0 | 3.84 Comm | 0.03022 | 0.03022 | 0.03022 | 0.0 | 2.90 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.08426 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306776 -394.83955 -394.83955 -147.68341 -21.130691 -22.305571 -399.61396 -394.83955 0 306800 -394.84198 -394.84198 24.531398 33.263394 30.637158 9.6936444 -394.84198 0 306900 -394.8423 -394.8423 -13.663918 -13.431362 -14.194904 -13.365487 -394.8423 0 307000 -394.84231 -394.84231 -0.30939322 -0.29655446 -0.3072438 -0.32438141 -394.84231 0 307100 -394.84231 -394.84231 -0.057039741 -0.40082767 0.22718879 0.0025196588 -394.84231 0 307200 -394.84231 -394.84231 -0.017586156 -0.026654638 -0.0054694803 -0.020634349 -394.84231 0 307300 -394.84231 -394.84231 -0.0052838153 -0.0044362241 -0.006400692 -0.0050145298 -394.84231 0 307400 -394.84231 -394.84231 -0.00067682543 -0.0012264952 -0.00053400376 -0.00026997735 -394.84231 0 307500 -394.84231 -394.84231 -1.1098491e-07 -5.1168966e-07 -4.5058805e-07 6.29323e-07 -394.84231 0 307600 -394.84231 -394.84231 6.5726845e-09 -1.1870456e-08 1.3891339e-08 1.7697171e-08 -394.84231 0 307678 -394.84231 -394.84231 1.0737999e-09 7.0591076e-09 9.8482424e-10 -4.8225321e-09 -394.84231 0 Loop time of 1.04818 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839552849 -394.842311001 -394.842311001 Force two-norm initial, final = 0.499225 1.09232e-11 Force max component initial, final = 0.480684 8.48794e-12 Final line search alpha, max atom move = 1 8.48794e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88857 | 0.88857 | 0.88857 | 0.0 | 84.77 Neigh | 0.040783 | 0.040783 | 0.040783 | 0.0 | 3.89 Comm | 0.030286 | 0.030286 | 0.030286 | 0.0 | 2.89 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.08742 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 82 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 : 307678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307678 -394.89651 -394.89651 -157.5277 3.0952972 -34.281612 -441.39679 -394.89651 0 307700 -394.89935 -394.89935 25.240975 50.820995 3.0493117 21.85262 -394.89935 0 307800 -394.89983 -394.89983 -4.1433209 -5.5382946 -2.6803022 -4.211366 -394.89983 0 307900 -394.89985 -394.89985 -4.3073633 -2.4509672 -3.4151273 -7.0559953 -394.89985 0 308000 -394.89985 -394.89985 -0.55622611 -0.57247785 -0.40901969 -0.68718078 -394.89985 0 308100 -394.89985 -394.89985 0.0030295216 0.0058500063 -0.0070180734 0.010256632 -394.89985 0 308200 -394.89985 -394.89985 0.00079882771 0.0031608118 0.00034856425 -0.0011128929 -394.89985 0 308300 -394.89985 -394.89985 -0.00163282 -0.010395434 0.00060319675 0.0048937774 -394.89985 0 308400 -394.89985 -394.89985 -0.0001773753 0.003117449 -0.0048513442 0.0012017693 -394.89985 0 308500 -394.89985 -394.89985 1.329632e-07 -1.2181414e-07 -7.6502983e-09 5.2835404e-07 -394.89985 0 308600 -394.89985 -394.89985 -1.3033041e-10 4.6125177e-09 7.0622827e-09 -1.2065792e-08 -394.89985 0 308606 -394.89985 -394.89985 4.777465e-09 3.8688729e-09 1.6408819e-09 8.8226401e-09 -394.89985 0 Loop time of 1.08392 on 1 procs for 928 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.896512389 -394.899854854 -394.899854854 Force two-norm initial, final = 0.551195 1.51467e-11 Force max component initial, final = 0.530767 1.06103e-11 Final line search alpha, max atom move = 1 1.06103e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92109 | 0.92109 | 0.92109 | 0.0 | 84.98 Neigh | 0.038943 | 0.038943 | 0.038943 | 0.0 | 3.59 Comm | 0.030991 | 0.030991 | 0.030991 | 0.0 | 2.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.0918 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308606 -394.96395 -394.96395 -157.40331 56.994356 -43.394972 -485.8093 -394.96395 0 308700 -394.96808 -394.96808 -4.5252276 -30.9195 41.240675 -23.896857 -394.96808 0 308800 -394.96812 -394.96812 0.2724244 0.86795746 0.19985984 -0.25054408 -394.96812 0 308900 -394.96812 -394.96812 0.4528302 1.314525 0.76608737 -0.72212173 -394.96812 0 309000 -394.96812 -394.96812 0.14311522 0.31211823 0.17472807 -0.057500646 -394.96812 0 309100 -394.96812 -394.96812 0.024313537 0.060760605 -0.046777715 0.058957722 -394.96812 0 309200 -394.96812 -394.96812 0.018097594 -0.00025632126 0.046390164 0.0081589392 -394.96812 0 309300 -394.96812 -394.96812 -0.0013324615 0.0028386345 -0.015883557 0.0090475382 -394.96812 0 309400 -394.96812 -394.96812 -1.0706764e-05 0.00021657791 7.4389766e-05 -0.00032308797 -394.96812 0 309500 -394.96812 -394.96812 -3.997881e-09 -1.6445232e-08 5.4571062e-09 -1.005517e-09 -394.96812 0 309600 -394.96812 -394.96812 -6.0292028e-09 -6.5084438e-09 -9.9180173e-10 -1.0587363e-08 -394.96812 0 309700 -394.96812 -394.96812 -1.292623e-09 -6.6285896e-10 5.8051472e-09 -9.0201572e-09 -394.96812 0 309734 -394.96812 -394.96812 -6.9341045e-09 -3.9096806e-09 -1.2288818e-08 -4.6038148e-09 -394.96812 0 Loop time of 1.32051 on 1 procs for 1128 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.963951043 -394.968117003 -394.968117003 Force two-norm initial, final = 0.611491 1.82281e-11 Force max component initial, final = 0.583965 1.47665e-11 Final line search alpha, max atom move = 1 1.47665e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 85.12 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 3.31 Comm | 0.037879 | 0.037879 | 0.037879 | 0.0 | 2.87 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.09 Other | | 0.1135 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 85 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 : 309734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309734 -395.03989 -395.03989 -96.247083 184.09615 -33.047695 -439.7897 -395.03989 0 309800 -395.04297 -395.04297 -1.4994537 -6.3976986 -3.6945319 5.5938695 -395.04297 0 309900 -395.04304 -395.04304 0.40779296 -0.16519945 0.55318098 0.83539734 -395.04304 0 310000 -395.04304 -395.04304 -0.57590599 0.23908583 -1.6806888 -0.28611502 -395.04304 0 310100 -395.04304 -395.04304 2.1181607 3.7736274 0.4733876 2.107467 -395.04304 0 310200 -395.04304 -395.04304 0.083858076 0.34716501 -0.031501005 -0.064089779 -395.04304 0 310300 -395.04304 -395.04304 0.043663924 0.24844652 -0.17273602 0.055281273 -395.04304 0 310400 -395.04304 -395.04304 -0.0041419727 0.078873495 0.10404486 -0.19534427 -395.04304 0 310500 -395.04304 -395.04304 -0.005489484 0.023281619 -0.065904712 0.026154641 -395.04304 0 310600 -395.04304 -395.04304 -0.011259192 -0.011636823 -0.013208963 -0.0089317898 -395.04304 0 310700 -395.04304 -395.04304 -0.0022415549 -0.0027210833 0.00064139502 -0.0046449763 -395.04304 0 310800 -395.04304 -395.04304 -2.7468308e-05 -1.0868432e-05 -2.353046e-05 -4.8006033e-05 -395.04304 0 310900 -395.04304 -395.04304 -4.1557876e-09 -9.8057697e-09 4.8839688e-09 -7.545562e-09 -395.04304 0 311000 -395.04304 -395.04304 -4.1373247e-08 -1.0158302e-07 2.9471621e-09 -2.5483887e-08 -395.04304 0 311100 -395.04304 -395.04304 -6.0897889e-10 1.0142798e-08 1.708073e-08 -2.9050465e-08 -395.04304 0 311158 -395.04304 -395.04304 4.2030615e-10 -4.0972387e-10 1.2592822e-09 4.1136012e-10 -395.04304 0 Loop time of 1.65949 on 1 procs for 1424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039888419 -395.043043079 -395.043043079 Force two-norm initial, final = 0.593003 2.25093e-12 Force max component initial, final = 0.528458 1.51297e-12 Final line search alpha, max atom move = 1 1.51297e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 85.62 Neigh | 0.045097 | 0.045097 | 0.045097 | 0.0 | 2.72 Comm | 0.047544 | 0.047544 | 0.047544 | 0.0 | 2.86 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.02 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.08 Other | | 0.1443 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 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 : 311158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311158 -395.11253 -395.11253 -44.522376 196.80236 -1.7948424 -328.57464 -395.11253 0 311200 -395.11414 -395.11414 -11.624159 -18.563981 1.998224 -18.30672 -395.11414 0 311300 -395.11418 -395.11418 0.44192331 -0.87377997 0.48940852 1.7101414 -395.11418 0 311400 -395.11419 -395.11419 -0.086789617 -0.10457941 -0.0356724 -0.12011704 -395.11419 0 311500 -395.11419 -395.11419 -0.11827004 0.070281011 -0.19392651 -0.23116462 -395.11419 0 311600 -395.11419 -395.11419 -0.0060655507 0.033794301 0.00071324644 -0.0527042 -395.11419 0 311700 -395.11419 -395.11419 -0.0021227955 0.0091177975 -0.012132312 -0.0033538725 -395.11419 0 311715 -395.11419 -395.11419 0.004812678 0.041054202 -0.010633689 -0.015982478 -395.11419 0 Loop time of 0.686279 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 = -395.112534653 -395.114185332 -395.114185332 Force two-norm initial, final = 0.473473 5.51164e-05 Force max component initial, final = 0.394742 4.92999e-05 Final line search alpha, max atom move = 1 4.92999e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5748 | 0.5748 | 0.5748 | 0.0 | 83.76 Neigh | 0.031458 | 0.031458 | 0.031458 | 0.0 | 4.58 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.09 Other | | 0.05892 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 311715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311715 -395.17541 -395.17541 -87.25093 24.091075 22.27577 -308.11963 -395.17541 0 311800 -395.17682 -395.17682 -4.8345536 -6.7913596 -5.185129 -2.5271722 -395.17682 0 311900 -395.17684 -395.17684 -0.089668593 0.056946012 -0.21573872 -0.11021307 -395.17684 0 312000 -395.17684 -395.17684 -0.27237486 -0.1753827 -0.22840661 -0.41333525 -395.17684 0 312100 -395.17684 -395.17684 0.0063406308 0.045198485 -0.048312746 0.022136154 -395.17684 0 312200 -395.17684 -395.17684 -0.00454058 -0.0048087224 -0.0041361667 -0.0046768509 -395.17684 0 312300 -395.17684 -395.17684 4.2702982e-05 9.0634201e-05 6.0424686e-05 -2.2949939e-05 -395.17684 0 312306 -395.17684 -395.17684 1.2224893e-05 1.2826977e-05 1.3075365e-05 1.0772337e-05 -395.17684 0 Loop time of 0.721589 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175407446 -395.176839602 -395.176839602 Force two-norm initial, final = 0.38661 3.1592e-08 Force max component initial, final = 0.370137 1.57037e-08 Final line search alpha, max atom move = 1 1.57037e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59792 | 0.59792 | 0.59792 | 0.0 | 82.86 Neigh | 0.040017 | 0.040017 | 0.040017 | 0.0 | 5.55 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 2.99 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.06129 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 78 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 : 312306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312306 -395.2292 -395.2292 -135.99697 -139.18599 39.998302 -308.80322 -395.2292 0 312400 -395.23068 -395.23068 -0.58685257 -1.9003771 3.4617244 -3.321905 -395.23068 0 312500 -395.23069 -395.23069 1.0521913 1.8189545 0.44613329 0.89148603 -395.23069 0 312600 -395.23069 -395.23069 0.40949081 1.3512175 -0.44523425 0.32248923 -395.23069 0 312700 -395.23069 -395.23069 0.0079343992 0.00065473556 0.025715834 -0.0025673723 -395.23069 0 312800 -395.23069 -395.23069 0.006889191 -0.0091202006 0.039919593 -0.010131819 -395.23069 0 312900 -395.23069 -395.23069 -2.3116993e-05 0.03166193 -0.010573492 -0.021157789 -395.23069 0 313000 -395.23069 -395.23069 -0.0029319304 -0.0032329681 -0.0039234517 -0.0016393713 -395.23069 0 313031 -395.23069 -395.23069 0.0061466969 0.005920211 0.0065509473 0.0059689323 -395.23069 0 Loop time of 0.878697 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.229197595 -395.230689667 -395.230689667 Force two-norm initial, final = 0.422418 1.28413e-05 Force max component initial, final = 0.370907 7.86527e-06 Final line search alpha, max atom move = 1 7.86527e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74925 | 0.74925 | 0.74925 | 0.0 | 85.27 Neigh | 0.025172 | 0.025172 | 0.025172 | 0.0 | 2.86 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07799 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313031 -395.27464 -395.27464 -153.97601 -227.00695 47.167599 -282.08867 -395.27464 0 313100 -395.27582 -395.27582 -0.86739153 -2.1819037 -12.790642 12.370371 -395.27582 0 313200 -395.27588 -395.27588 -0.52289669 -0.56185599 -0.55480346 -0.45203063 -395.27588 0 313300 -395.27588 -395.27588 -0.1134867 -0.42264068 0.07626711 0.0059134805 -395.27588 0 313400 -395.27588 -395.27588 -0.085715965 -0.14242484 -0.085388607 -0.02933445 -395.27588 0 313415 -395.27588 -395.27588 -0.0067911038 -0.013567848 -0.014140664 0.0073352009 -395.27588 0 Loop time of 0.466847 on 1 procs for 384 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274641618 -395.275878659 -395.275878659 Force two-norm initial, final = 0.447684 6.35645e-05 Force max component initial, final = 0.338748 1.6973e-05 Final line search alpha, max atom move = 1 1.6973e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37814 | 0.37814 | 0.37814 | 0.0 | 81.00 Neigh | 0.035689 | 0.035689 | 0.035689 | 0.0 | 7.64 Comm | 0.014385 | 0.014385 | 0.014385 | 0.0 | 3.08 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.08 Other | | 0.03814 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 67 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 : 313415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313415 -395.30931 -395.30931 -154.68746 -280.0579 41.013849 -225.01832 -395.30931 0 313500 -395.31001 -395.31001 2.2226494 1.1385899 14.636245 -9.1068868 -395.31001 0 313600 -395.31003 -395.31003 -0.35589462 -1.5887978 -0.21187681 0.73299077 -395.31003 0 313700 -395.31003 -395.31003 0.36002378 0.2702602 0.40904314 0.400768 -395.31003 0 313800 -395.31003 -395.31003 0.33889232 0.16781434 0.39397067 0.45489195 -395.31003 0 313900 -395.31003 -395.31003 0.016518674 0.018181606 0.0088669285 0.022507486 -395.31003 0 314000 -395.31003 -395.31003 0.00035222522 0.0011708699 0.00014739648 -0.00026159074 -395.31003 0 314100 -395.31003 -395.31003 6.896788e-05 -0.00019491415 0.00029818004 0.00010363775 -395.31003 0 314200 -395.31003 -395.31003 -1.5495452e-07 -1.2490004e-07 -1.6049015e-07 -1.7947337e-07 -395.31003 0 314289 -395.31003 -395.31003 1.3843026e-10 2.6204631e-09 3.6341024e-10 -2.5685826e-09 -395.31003 0 Loop time of 1.06217 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309308369 -395.310030089 -395.310030089 Force two-norm initial, final = 0.439092 7.35591e-12 Force max component initial, final = 0.33623 3.14624e-12 Final line search alpha, max atom move = 1 3.14624e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90336 | 0.90336 | 0.90336 | 0.0 | 85.05 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 3.08 Comm | 0.031021 | 0.031021 | 0.031021 | 0.0 | 2.92 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.09401 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 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 : 314289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314289 -395.32853 -395.32853 -104.62926 -253.66155 48.1111 -108.33735 -395.32853 0 314300 -395.32866 -395.32866 7.4161101 8.9483568 5.3587312 7.9412423 -395.32866 0 314400 -395.32871 -395.32871 3.3914438 1.7571056 4.3740154 4.0432104 -395.32871 0 314500 -395.32871 -395.32871 1.394495 1.0637236 1.0457807 2.0739808 -395.32871 0 314600 -395.32871 -395.32871 0.30007436 0.43219278 0.19623044 0.27179986 -395.32871 0 314700 -395.32871 -395.32871 0.012666297 -0.069678876 0.071506244 0.036171523 -395.32871 0 314800 -395.32871 -395.32871 6.1198328e-05 -0.00077620106 5.357396e-06 0.00095443865 -395.32871 0 314900 -395.32871 -395.32871 3.6724166e-07 -3.2250986e-06 5.8859293e-06 -1.5591057e-06 -395.32871 0 315000 -395.32871 -395.32871 5.6704303e-07 5.337441e-07 5.6348169e-07 6.039033e-07 -395.32871 0 315100 -395.32871 -395.32871 1.6008431e-09 4.7519337e-09 5.5742863e-10 -5.0683314e-10 -395.32871 0 315139 -395.32871 -395.32871 -9.7868235e-10 -2.45499e-09 8.1021155e-10 -1.2912686e-09 -395.32871 0 Loop time of 0.979623 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.328530505 -395.32871022 -395.32871022 Force two-norm initial, final = 0.337205 6.08951e-12 Force max component initial, final = 0.304472 2.94721e-12 Final line search alpha, max atom move = 1 2.94721e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85546 | 0.85546 | 0.85546 | 0.0 | 87.33 Neigh | 0.0073915 | 0.0073915 | 0.0073915 | 0.0 | 0.75 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 2.82 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.08813 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23995 ave 23995 max 23995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23995 Ave neighs/atom = 206.853 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315139 -395.32842 -395.32842 20.987749 -91.621514 85.334105 69.250655 -395.32842 0 315200 -395.3286 -395.3286 0.16542267 0.95711525 -1.4168552 0.95600797 -395.3286 0 315300 -395.3286 -395.3286 -0.9157426 -1.3375336 -1.7627592 0.35306501 -395.3286 0 315400 -395.3286 -395.3286 -0.12178976 -0.077149452 0.026140421 -0.31436026 -395.3286 0 315500 -395.3286 -395.3286 -0.05531458 0.27028609 -0.08420987 -0.35201996 -395.3286 0 315600 -395.3286 -395.3286 -0.19638309 -0.15444366 -0.28562498 -0.14908062 -395.3286 0 315700 -395.3286 -395.3286 -0.019610243 -0.01200656 -0.027694694 -0.019129476 -395.3286 0 315800 -395.3286 -395.3286 -0.023162898 -0.022563581 -0.02728213 -0.019642985 -395.3286 0 315900 -395.3286 -395.3286 0.0035363 0.0042231341 0.00030304683 0.0060827191 -395.3286 0 316000 -395.3286 -395.3286 8.0430837e-05 0.00029679179 1.810868e-05 -7.3607954e-05 -395.3286 0 316100 -395.3286 -395.3286 1.7009863e-07 1.0367818e-06 -9.2572419e-09 -5.1722869e-07 -395.3286 0 316200 -395.3286 -395.3286 9.7952277e-08 -1.5792673e-08 9.7285852e-08 2.1236365e-07 -395.3286 0 316295 -395.3286 -395.3286 7.6364677e-10 4.737759e-09 4.3267803e-10 -2.8794967e-09 -395.3286 0 Loop time of 1.32366 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.3284191 -395.328600141 -395.328600141 Force two-norm initial, final = 0.176742 6.93811e-12 Force max component initial, final = 0.109959 5.68714e-12 Final line search alpha, max atom move = 1 5.68714e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 87.44 Neigh | 0.0067983 | 0.0067983 | 0.0067983 | 0.0 | 0.51 Comm | 0.037192 | 0.037192 | 0.037192 | 0.0 | 2.81 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.09 Other | | 0.1208 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316295 -395.28254 -395.28254 204.10092 118.78353 151.44981 342.06943 -395.28254 0 316300 -395.28343 -395.28343 183.46021 22.844828 76.003005 451.53279 -395.28343 0 316400 -395.28396 -395.28396 2.1048142 2.2436889 2.785586 1.2851677 -395.28396 0 316500 -395.28396 -395.28396 -0.055499545 -0.075614979 -0.026465315 -0.064418342 -395.28396 0 316600 -395.28396 -395.28396 0.019536745 0.017409388 0.01012137 0.031079476 -395.28396 0 316700 -395.28396 -395.28396 0.00021240223 0.00029017186 2.8257336e-05 0.00031877748 -395.28396 0 316800 -395.28396 -395.28396 2.519579e-07 1.0587451e-06 1.0839235e-07 -4.1126372e-07 -395.28396 0 316900 -395.28396 -395.28396 -3.8922942e-09 -2.0221838e-09 -4.00011e-09 -5.6545888e-09 -395.28396 0 317000 -395.28396 -395.28396 -4.6476099e-09 -4.3478542e-09 -2.6687144e-09 -6.926261e-09 -395.28396 0 317010 -395.28396 -395.28396 8.6866246e-10 7.5126637e-10 5.7715138e-10 1.2775696e-09 -395.28396 0 Loop time of 0.887962 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.282535022 -395.283962902 -395.283962902 Force two-norm initial, final = 0.483107 2.32518e-12 Force max component initial, final = 0.410543 1.53333e-12 Final line search alpha, max atom move = 1 1.53333e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74547 | 0.74547 | 0.74547 | 0.0 | 83.95 Neigh | 0.036128 | 0.036128 | 0.036128 | 0.0 | 4.07 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.00 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.09 Other | | 0.0787 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317010 -395.26107 -395.26107 70.444147 -3.0661209 58.825362 155.5732 -395.26107 0 317100 -395.2615 -395.2615 -0.79294058 -2.1866878 2.5269484 -2.7190823 -395.2615 0 317200 -395.2615 -395.2615 0.3979973 0.59383563 0.31721346 0.2829428 -395.2615 0 317300 -395.2615 -395.2615 0.039126953 0.067949699 0.0090393702 0.040391791 -395.2615 0 317400 -395.2615 -395.2615 0.045279277 0.058278517 0.042708209 0.034851107 -395.2615 0 317500 -395.2615 -395.2615 0.013465233 0.0028565359 0.015537458 0.022001705 -395.2615 0 317600 -395.2615 -395.2615 0.0079264559 0.00554352 0.0076529365 0.010582911 -395.2615 0 317621 -395.2615 -395.2615 0.00017108284 -0.00096497179 0.0072728775 -0.0057946572 -395.2615 0 Loop time of 0.714207 on 1 procs for 611 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.261065902 -395.261497014 -395.261497014 Force two-norm initial, final = 0.209889 1.13842e-05 Force max component initial, final = 0.186764 8.73137e-06 Final line search alpha, max atom move = 1 8.73137e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6066 | 0.6066 | 0.6066 | 0.0 | 84.93 Neigh | 0.02329 | 0.02329 | 0.02329 | 0.0 | 3.26 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.93 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.09 Other | | 0.06267 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 44 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 : 317621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317621 -395.22253 -395.22253 97.766654 32.898443 35.267968 225.13355 -395.22253 0 317700 -395.22328 -395.22328 4.3154358 -1.5625419 11.423524 3.0853255 -395.22328 0 317800 -395.22329 -395.22329 -0.53603364 0.047347806 -1.539063 -0.11638573 -395.22329 0 317900 -395.22329 -395.22329 -0.10895037 -0.22497272 -0.098516287 -0.0033621063 -395.22329 0 318000 -395.22329 -395.22329 0.27391409 0.2226082 0.32789484 0.27123922 -395.22329 0 318100 -395.22329 -395.22329 0.020832651 0.021377556 0.013347359 0.027773038 -395.22329 0 318178 -395.22329 -395.22329 2.4540485e-05 0.00019375526 6.4786014e-05 -0.00018491982 -395.22329 0 Loop time of 0.700856 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222527989 -395.223289924 -395.223289924 Force two-norm initial, final = 0.288434 3.79092e-07 Force max component initial, final = 0.270295 2.32662e-07 Final line search alpha, max atom move = 1 2.32662e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5806 | 0.5806 | 0.5806 | 0.0 | 82.84 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 5.30 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.03 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.09 Other | | 0.0611 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23915 ave 23915 max 23915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23915 Ave neighs/atom = 206.164 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318178 -395.17458 -395.17458 144.2491 93.457782 10.021471 329.26805 -395.17458 0 318200 -395.17596 -395.17596 1.4823208 -14.908334 6.5389135 12.816383 -395.17596 0 318300 -395.17614 -395.17614 -0.50191523 -3.7749936 -0.26447407 2.533722 -395.17614 0 318400 -395.17615 -395.17615 -0.22935784 0.21891058 -0.33562964 -0.57135445 -395.17615 0 318500 -395.17615 -395.17615 -0.39436203 -0.21691508 -0.1121613 -0.85400971 -395.17615 0 318600 -395.17615 -395.17615 -0.12184152 -0.21270624 -0.0069750935 -0.14584322 -395.17615 0 318700 -395.17615 -395.17615 -0.0004174917 -0.00035652339 -0.0005323222 -0.00036362952 -395.17615 0 318800 -395.17615 -395.17615 -7.3171009e-06 -1.0707913e-05 3.5330188e-06 -1.4776409e-05 -395.17615 0 318900 -395.17615 -395.17615 4.8357229e-08 3.3139084e-08 3.9379538e-08 7.2553066e-08 -395.17615 0 318954 -395.17615 -395.17615 -3.2136187e-08 -7.5373888e-08 8.5838037e-08 -1.0687271e-07 -395.17615 0 Loop time of 0.940412 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174582264 -395.176148248 -395.176148248 Force two-norm initial, final = 0.425957 1.90641e-10 Force max component initial, final = 0.39537 1.28317e-10 Final line search alpha, max atom move = 1 1.28317e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80397 | 0.80397 | 0.80397 | 0.0 | 85.49 Neigh | 0.02586 | 0.02586 | 0.02586 | 0.0 | 2.75 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 2.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08239 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 44 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 : 318954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318954 -395.12649 -395.12649 138.08083 107.295 -20.567437 327.51492 -395.12649 0 319000 -395.12784 -395.12784 -76.914618 -46.434382 -92.627419 -91.682053 -395.12784 0 319100 -395.12792 -395.12792 2.1484441 2.6117407 1.8916447 1.9419469 -395.12792 0 319200 -395.12792 -395.12792 -0.0065078337 0.039292189 -0.084974463 0.026158773 -395.12792 0 319300 -395.12792 -395.12792 0.0027330644 0.0029943258 0.0030034248 0.0022014427 -395.12792 0 319400 -395.12792 -395.12792 -4.7521152e-07 -7.4240606e-06 -7.9679291e-06 1.3966355e-05 -395.12792 0 319500 -395.12792 -395.12792 -1.0750646e-06 -1.1059333e-06 -1.195658e-06 -9.2360245e-07 -395.12792 0 319600 -395.12792 -395.12792 -1.1500936e-08 -3.1236971e-09 -1.6770566e-08 -1.4608547e-08 -395.12792 0 319664 -395.12792 -395.12792 1.2591575e-09 6.1459317e-09 -1.9443061e-09 -4.2415321e-10 -395.12792 0 Loop time of 0.839111 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126489121 -395.127917183 -395.127917183 Force two-norm initial, final = 0.427773 7.88327e-12 Force max component initial, final = 0.393347 7.38213e-12 Final line search alpha, max atom move = 1 7.38213e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70921 | 0.70921 | 0.70921 | 0.0 | 84.52 Neigh | 0.032361 | 0.032361 | 0.032361 | 0.0 | 3.86 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07206 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 64 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 : 319664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319664 -395.07978 -395.07978 73.267889 47.91585 -52.19722 224.08504 -395.07978 0 319700 -395.08033 -395.08033 -13.834935 -0.92966584 -32.112182 -8.4629576 -395.08033 0 319800 -395.08037 -395.08037 -0.39843112 4.4689165 -2.1094253 -3.5547846 -395.08037 0 319900 -395.08037 -395.08037 0.14189035 -0.057676831 0.17422733 0.30912054 -395.08037 0 320000 -395.08037 -395.08037 0.074618053 0.057458292 0.08659534 0.079800526 -395.08037 0 320100 -395.08037 -395.08037 0.065602971 0.090633205 0.072446916 0.03372879 -395.08037 0 320200 -395.08037 -395.08037 0.00019496554 -0.00085221702 -7.1918885e-05 0.0015090325 -395.08037 0 320300 -395.08037 -395.08037 -1.3657435e-05 -2.0462097e-05 -1.1330924e-05 -9.1792848e-06 -395.08037 0 320400 -395.08037 -395.08037 2.8792465e-07 3.2933962e-07 2.6229455e-07 2.7213977e-07 -395.08037 0 320500 -395.08037 -395.08037 -2.8939811e-09 -1.1590534e-08 2.2345072e-09 6.7408389e-10 -395.08037 0 Loop time of 0.997025 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07977918 -395.080371431 -395.080371431 Force two-norm initial, final = 0.289699 1.60005e-11 Force max component initial, final = 0.26918 1.39238e-11 Final line search alpha, max atom move = 1 1.39238e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85463 | 0.85463 | 0.85463 | 0.0 | 85.72 Neigh | 0.026556 | 0.026556 | 0.026556 | 0.0 | 2.66 Comm | 0.028482 | 0.028482 | 0.028482 | 0.0 | 2.86 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.10 Other | | 0.08622 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 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 : 320500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320500 -395.0356 -395.0356 33.546467 3.6467231 -71.638015 168.63069 -395.0356 0 320600 -395.03588 -395.03588 -5.1688832 -6.9508434 -7.4876712 -1.0681349 -395.03588 0 320700 -395.03588 -395.03588 -0.056253686 -0.068319614 -0.025462911 -0.074978532 -395.03588 0 320800 -395.03588 -395.03588 -0.046193742 -0.075715625 -0.018572912 -0.044292688 -395.03588 0 320900 -395.03588 -395.03588 0.0050464576 0.19331371 -0.067041054 -0.11113328 -395.03588 0 320982 -395.03588 -395.03588 -0.0033486475 0.0057633518 -0.018265091 0.0024557966 -395.03588 0 Loop time of 0.582992 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035596739 -395.035878102 -395.035878102 Force two-norm initial, final = 0.22384 2.32487e-05 Force max component initial, final = 0.202588 2.19477e-05 Final line search alpha, max atom move = 1 2.19477e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49377 | 0.49377 | 0.49377 | 0.0 | 84.70 Neigh | 0.023291 | 0.023291 | 0.023291 | 0.0 | 4.00 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.85 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.04873 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 48 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 : 320982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320982 -394.99834 -394.99834 22.191487 -14.195257 -64.784596 145.55431 -394.99834 0 321000 -394.99848 -394.99848 -21.399244 -14.897964 -28.032444 -21.267325 -394.99848 0 321100 -394.99851 -394.99851 -0.14153905 -1.3956499 0.4693744 0.50165832 -394.99851 0 321200 -394.99851 -394.99851 0.0190354 0.028962745 0.037393023 -0.0092495676 -394.99851 0 321300 -394.99851 -394.99851 -3.4011336e-05 -0.0053717107 0.00073081681 0.0045388599 -394.99851 0 321400 -394.99851 -394.99851 -0.0012149471 -0.0012602334 -0.0012112858 -0.0011733222 -394.99851 0 321450 -394.99851 -394.99851 -4.5591396e-07 -9.866569e-07 -8.5273438e-06 8.1462588e-06 -394.99851 0 Loop time of 0.578456 on 1 procs for 468 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998344739 -394.998512541 -394.998512541 Force two-norm initial, final = 0.19396 1.90972e-08 Force max component initial, final = 0.174874 1.02468e-08 Final line search alpha, max atom move = 1 1.02468e-08 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 85.43 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 2.98 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 2.83 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.05005 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321450 -394.97234 -394.97234 40.575883 -1.5450686 -21.658475 144.93119 -394.97234 0 321500 -394.97245 -394.97245 11.135037 13.624917 18.005282 1.7749121 -394.97245 0 321600 -394.97247 -394.97247 0.18048365 -0.014633825 0.45802215 0.098062615 -394.97247 0 321700 -394.97247 -394.97247 0.061278498 0.1424234 0.088742785 -0.047330691 -394.97247 0 321800 -394.97247 -394.97247 -0.0061438989 0.0045537009 0.05308817 -0.076073567 -394.97247 0 321900 -394.97247 -394.97247 -0.10672988 -0.11816348 -0.2079368 0.0059106294 -394.97247 0 322000 -394.97247 -394.97247 0.0096709424 0.012559292 0.0016588653 0.01479467 -394.97247 0 322100 -394.97247 -394.97247 0.0031261132 -0.0045895825 0.038610645 -0.024642722 -394.97247 0 322114 -394.97247 -394.97247 0.0073943041 0.0052578921 -0.0031336834 0.020058704 -394.97247 0 Loop time of 0.825923 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.972335164 -394.972473642 -394.972473642 Force two-norm initial, final = 0.177234 3.02946e-05 Force max component initial, final = 0.174133 2.40979e-05 Final line search alpha, max atom move = 1 2.40979e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70641 | 0.70641 | 0.70641 | 0.0 | 85.53 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 2.82 Comm | 0.023649 | 0.023649 | 0.023649 | 0.0 | 2.86 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.09 Other | | 0.07167 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 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 : 322114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322114 -394.96052 -394.96052 68.162255 22.798285 35.904187 145.78429 -394.96052 0 322200 -394.96064 -394.96064 0.42029333 0.76017346 0.22108149 0.27962505 -394.96064 0 322300 -394.96064 -394.96064 -0.16874064 0.14448343 -0.26421902 -0.38648634 -394.96064 0 322400 -394.96064 -394.96064 -0.23967995 -0.18979337 -0.21949418 -0.30975231 -394.96064 0 322497 -394.96064 -394.96064 0.0076781338 0.010550391 0.014615761 -0.00213175 -394.96064 0 Loop time of 0.493211 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960516139 -394.960639543 -394.960639543 Force two-norm initial, final = 0.18328 3.51128e-05 Force max component initial, final = 0.175171 1.75643e-05 Final line search alpha, max atom move = 1 1.75643e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4116 | 0.4116 | 0.4116 | 0.0 | 83.45 Neigh | 0.025863 | 0.025863 | 0.025863 | 0.0 | 5.24 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 2.89 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.09 Other | | 0.04097 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23877 ave 23877 max 23877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23877 Ave neighs/atom = 205.836 Neighbor list builds = 46 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 : 322497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322497 -394.96309 -394.96309 79.401656 29.29266 84.976128 123.93618 -394.96309 0 322500 -394.96309 -394.96309 5.0918329 5.2834628 6.209353 3.7826828 -394.96309 0 322600 -394.96317 -394.96317 -0.14738562 -0.19568631 -0.065291066 -0.18117948 -394.96317 0 322700 -394.96317 -394.96317 0.014608877 -0.057643226 -0.011091618 0.11256148 -394.96317 0 322800 -394.96317 -394.96317 0.00025429013 0.00017319687 0.00018511317 0.00040456036 -394.96317 0 322900 -394.96317 -394.96317 5.4916357e-07 2.6862796e-05 -1.2042395e-05 -1.3172911e-05 -394.96317 0 323000 -394.96317 -394.96317 3.1233342e-08 3.060128e-08 4.0602204e-08 2.2496542e-08 -394.96317 0 323100 -394.96317 -394.96317 5.1508762e-09 6.1020527e-09 4.3468905e-09 5.0036854e-09 -394.96317 0 323149 -394.96317 -394.96317 3.8017261e-09 4.0943102e-09 1.1998633e-09 6.1110048e-09 -394.96317 0 Loop time of 0.807536 on 1 procs for 652 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.963085135 -394.963168746 -394.963168746 Force two-norm initial, final = 0.184577 9.28852e-12 Force max component initial, final = 0.148934 7.34368e-12 Final line search alpha, max atom move = 1 7.34368e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69967 | 0.69967 | 0.69967 | 0.0 | 86.64 Neigh | 0.014385 | 0.014385 | 0.014385 | 0.0 | 1.78 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.06999 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 Neighbor list builds = 28 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 : 323149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323149 -394.97764 -394.97764 56.742013 1.1867468 102.5084 66.530891 -394.97764 0 323200 -394.97769 -394.97769 -2.3515846 -1.0143058 -4.0701019 -1.9703462 -394.97769 0 323300 -394.97769 -394.97769 -0.19989031 -0.21544104 -0.02765026 -0.35657963 -394.97769 0 323400 -394.9777 -394.9777 0.24353766 0.52500994 0.10478972 0.10081332 -394.9777 0 323500 -394.9777 -394.9777 0.13361599 0.12446863 0.18547281 0.090906518 -394.9777 0 323600 -394.9777 -394.9777 -0.059248681 -0.10516001 -0.021274255 -0.051311772 -394.9777 0 323700 -394.9777 -394.9777 -0.00010767305 -0.0046056447 0.0022698137 0.0020128118 -394.9777 0 323800 -394.9777 -394.9777 0.00029230994 0.0010503268 -0.0006841983 0.00051080134 -394.9777 0 323900 -394.9777 -394.9777 -4.3765103e-06 2.6251897e-05 -2.0225661e-05 -1.9155767e-05 -394.9777 0 324000 -394.9777 -394.9777 -1.7122853e-09 -1.054871e-09 -3.3885915e-09 -6.9339357e-10 -394.9777 0 324004 -394.9777 -394.9777 2.5002635e-09 -3.7663126e-08 2.6055423e-08 1.9108493e-08 -394.9777 0 Loop time of 1.06952 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977640452 -394.977695445 -394.977695445 Force two-norm initial, final = 0.148358 6.04331e-11 Force max component initial, final = 0.123199 4.52716e-11 Final line search alpha, max atom move = 1 4.52716e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93088 | 0.93088 | 0.93088 | 0.0 | 87.04 Neigh | 0.015208 | 0.015208 | 0.015208 | 0.0 | 1.42 Comm | 0.029232 | 0.029232 | 0.029232 | 0.0 | 2.73 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.09 Other | | 0.09303 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23881 ave 23881 max 23881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23881 Ave neighs/atom = 205.871 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 : 324004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324004 -395.00054 -395.00054 6.9093323 -49.167709 87.695624 -17.799918 -395.00054 0 324100 -395.00071 -395.00071 -0.49759152 -0.26862616 -0.47800824 -0.74614017 -395.00071 0 324200 -395.00071 -395.00071 -1.0295286 -0.62321435 -0.64623195 -1.8191394 -395.00071 0 324300 -395.00071 -395.00071 -0.45573358 0.019929971 -1.1747671 -0.21236363 -395.00071 0 324400 -395.00071 -395.00071 -0.15670563 -0.35227275 -0.10372058 -0.01412357 -395.00071 0 324500 -395.00071 -395.00071 0.030733279 -0.13397837 0.13221136 0.093966841 -395.00071 0 324600 -395.00071 -395.00071 0.026759023 0.06315918 0.03015098 -0.013033089 -395.00071 0 324700 -395.00071 -395.00071 -0.0097482236 -0.0097234151 -0.0090201168 -0.010501139 -395.00071 0 324784 -395.00071 -395.00071 -3.1151997e-06 -1.0743112e-05 6.4846443e-06 -5.0871311e-06 -395.00071 0 Loop time of 0.910855 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.000541837 -395.000710616 -395.000710616 Force two-norm initial, final = 0.128774 3.15047e-08 Force max component initial, final = 0.105404 1.29136e-08 Final line search alpha, max atom move = 1 1.29136e-08 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79948 | 0.79948 | 0.79948 | 0.0 | 87.77 Neigh | 0.00826 | 0.00826 | 0.00826 | 0.0 | 0.91 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 2.71 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Other | | 0.07744 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23885 ave 23885 max 23885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23885 Ave neighs/atom = 205.905 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324784 -395.02851 -395.02851 -57.331714 -101.28609 54.495264 -125.20432 -395.02851 0 324800 -395.02905 -395.02905 -95.924432 -96.482909 -102.12823 -89.162153 -395.02905 0 324900 -395.02915 -395.02915 -3.2289751 1.3533157 -4.4468588 -6.5933823 -395.02915 0 325000 -395.02915 -395.02915 0.95252452 3.2280847 0.37020412 -0.7407153 -395.02915 0 325100 -395.02915 -395.02915 0.3664858 1.0424514 -0.094529546 0.15153557 -395.02915 0 325200 -395.02915 -395.02915 -0.047137932 -0.058953302 0.018690852 -0.10115135 -395.02915 0 325300 -395.02915 -395.02915 -0.0076332892 -0.0094347141 -0.027344317 0.013879163 -395.02915 0 325400 -395.02915 -395.02915 -0.0014735406 -0.00077464361 0.00022976535 -0.0038757436 -395.02915 0 325500 -395.02915 -395.02915 -3.2074084e-06 2.7432611e-06 5.2882182e-05 -6.5247668e-05 -395.02915 0 325600 -395.02915 -395.02915 -2.6362415e-09 -8.2596548e-09 -5.3468985e-09 5.6978288e-09 -395.02915 0 325700 -395.02915 -395.02915 3.0431039e-10 -8.2085827e-10 1.5578526e-09 1.7593685e-10 -395.02915 0 325800 -395.02915 -395.02915 2.5011306e-10 7.8788563e-10 5.5974917e-10 -5.9729562e-10 -395.02915 0 325808 -395.02915 -395.02915 4.626706e-10 3.8129325e-10 -3.8573575e-11 1.0452921e-09 -395.02915 0 Loop time of 1.27983 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.028505431 -395.029149533 -395.029149533 Force two-norm initial, final = 0.214866 1.55432e-12 Force max component initial, final = 0.150483 1.25638e-12 Final line search alpha, max atom move = 1 1.25638e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 85.89 Neigh | 0.035276 | 0.035276 | 0.035276 | 0.0 | 2.76 Comm | 0.035554 | 0.035554 | 0.035554 | 0.0 | 2.78 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.09 Other | | 0.1085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325808 -395.06051 -395.06051 -128.03446 -141.99706 13.603353 -255.70967 -395.06051 0 325900 -395.06217 -395.06217 -4.7132082 -9.2056144 0.23193785 -5.165948 -395.06217 0 326000 -395.06221 -395.06221 1.6308045 2.9100806 1.917849 0.064483863 -395.06221 0 326100 -395.06221 -395.06221 0.86683372 1.4525572 -0.50983978 1.6577837 -395.06221 0 326200 -395.06221 -395.06221 0.38118045 0.58076224 0.12544406 0.43733503 -395.06221 0 326300 -395.06221 -395.06221 -0.066074659 0.023421465 0.1117237 -0.33336914 -395.06221 0 326400 -395.06221 -395.06221 -0.022611281 -0.27573328 0.1380554 0.069844035 -395.06221 0 326500 -395.06221 -395.06221 0.17935613 0.18979232 0.18407458 0.16420148 -395.06221 0 326600 -395.06221 -395.06221 0.0013233302 -0.00088355078 0.00089732065 0.0039562207 -395.06221 0 326700 -395.06221 -395.06221 0.0015334395 0.001641571 0.0015362176 0.0014225299 -395.06221 0 326800 -395.06221 -395.06221 6.3115199e-07 7.1032968e-07 1.1929162e-06 -9.7899355e-09 -395.06221 0 326900 -395.06221 -395.06221 7.9717806e-08 1.8208822e-08 1.4768677e-07 7.3257824e-08 -395.06221 0 327000 -395.06221 -395.06221 1.9833106e-09 1.4696973e-08 -1.8192107e-08 9.4450657e-09 -395.06221 0 327100 -395.06221 -395.06221 -5.6037603e-10 4.7551313e-10 1.8008362e-09 -3.9574775e-09 -395.06221 0 327200 -395.06221 -395.06221 -1.20246e-09 -2.6406723e-09 -1.8270504e-09 8.6034273e-10 -395.06221 0 327294 -395.06221 -395.06221 7.5619454e-09 7.1016062e-09 7.9250425e-09 7.6591875e-09 -395.06221 0 Loop time of 1.84438 on 1 procs for 1486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060513595 -395.06221472 -395.06221472 Force two-norm initial, final = 0.366397 1.58137e-11 Force max component initial, final = 0.30729 9.51919e-12 Final line search alpha, max atom move = 1 9.51919e-12 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 86.47 Neigh | 0.04258 | 0.04258 | 0.04258 | 0.0 | 2.31 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 2.75 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.08 Other | | 0.1543 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 79 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 : 327294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327294 -395.09507 -395.09507 -116.69685 -82.88891 -26.285198 -240.91643 -395.09507 0 327300 -395.09584 -395.09584 113.87933 144.39839 27.317154 169.92246 -395.09584 0 327400 -395.09626 -395.09626 -3.1558572 6.1345886 -6.2231735 -9.3789868 -395.09626 0 327500 -395.09627 -395.09627 0.30094056 1.109622 -1.0944777 0.88767734 -395.09627 0 327600 -395.09627 -395.09627 1.2701481 1.4821579 0.6499349 1.6783514 -395.09627 0 327700 -395.09627 -395.09627 -0.034999437 -0.16647462 0.053909217 0.0075670922 -395.09627 0 327800 -395.09627 -395.09627 5.4795299e-05 0.0001757723 -0.00013222853 0.00012084213 -395.09627 0 327900 -395.09627 -395.09627 4.8178284e-07 -3.1606571e-07 -3.2938291e-06 5.0552433e-06 -395.09627 0 328000 -395.09627 -395.09627 -5.7702014e-07 -5.8945535e-07 -5.9175553e-07 -5.4984955e-07 -395.09627 0 328100 -395.09627 -395.09627 2.4654938e-08 1.4474016e-08 2.6207057e-08 3.3283742e-08 -395.09627 0 328118 -395.09627 -395.09627 -1.0162605e-08 -4.6247959e-08 -5.2856574e-09 2.10458e-08 -395.09627 0 Loop time of 1.05104 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095067916 -395.096267355 -395.096267355 Force two-norm initial, final = 0.320772 6.14312e-11 Force max component initial, final = 0.289427 5.55478e-11 Final line search alpha, max atom move = 1 5.55478e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91039 | 0.91039 | 0.91039 | 0.0 | 86.62 Neigh | 0.021395 | 0.021395 | 0.021395 | 0.0 | 2.04 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 2.74 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.09 Other | | 0.0893 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328118 -395.12256 -395.12256 -79.79574 -8.6702221 -61.091972 -169.62503 -395.12256 0 328200 -395.12309 -395.12309 -4.3418114 -2.6968952 -2.3039873 -8.0245516 -395.12309 0 328300 -395.1231 -395.1231 -1.2236072 -0.24754751 -1.7925263 -1.6307478 -395.1231 0 328400 -395.1231 -395.1231 -0.90682847 -1.6871873 -0.55649151 -0.47680658 -395.1231 0 328500 -395.1231 -395.1231 0.26626338 0.15174242 0.2262081 0.42083962 -395.1231 0 328600 -395.1231 -395.1231 0.40058739 0.077431558 0.452803 0.67152762 -395.1231 0 328700 -395.1231 -395.1231 0.073299645 0.092690117 0.012130632 0.11507819 -395.1231 0 328800 -395.1231 -395.1231 0.046319133 0.088527974 0.035436561 0.014992866 -395.1231 0 328900 -395.1231 -395.1231 0.063036497 0.038537786 0.022140542 0.12843116 -395.1231 0 328918 -395.1231 -395.1231 0.0023515227 0.0034652494 0.0042442617 -0.00065494297 -395.1231 0 Loop time of 1.04147 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122563334 -395.123098807 -395.123098807 Force two-norm initial, final = 0.225273 9.69786e-06 Force max component initial, final = 0.203733 5.09715e-06 Final line search alpha, max atom move = 1 5.09715e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8878 | 0.8878 | 0.8878 | 0.0 | 85.24 Neigh | 0.03508 | 0.03508 | 0.03508 | 0.0 | 3.37 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 2.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.08 Other | | 0.08784 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 60 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 : 328918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328918 -395.13814 -395.13814 -43.575461 74.215022 -81.984351 -122.95705 -395.13814 0 329000 -395.13842 -395.13842 -1.5242534 -1.9789622 -0.45877807 -2.1350199 -395.13842 0 329100 -395.13842 -395.13842 -0.25940051 -0.3453913 -0.22362079 -0.20918945 -395.13842 0 329200 -395.13842 -395.13842 -0.12965725 -0.11884612 -0.21527624 -0.054849387 -395.13842 0 329300 -395.13843 -395.13843 -0.0026055863 -0.019747633 -0.01701638 0.028947253 -395.13843 0 329400 -395.13843 -395.13843 -0.0003265045 -0.0014235787 0.00017165184 0.0002724134 -395.13843 0 329500 -395.13843 -395.13843 1.6894964e-07 8.866687e-07 -1.4344568e-06 1.054637e-06 -395.13843 0 329600 -395.13843 -395.13843 3.8554168e-09 4.0321959e-08 -6.261607e-08 3.3860361e-08 -395.13843 0 329700 -395.13843 -395.13843 1.2745144e-08 4.5211287e-09 2.4048826e-08 9.6654769e-09 -395.13843 0 329731 -395.13843 -395.13843 1.9743933e-09 2.8397049e-09 3.6956619e-09 -6.1218686e-10 -395.13843 0 Loop time of 1.01118 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.138139104 -395.138425063 -395.138425063 Force two-norm initial, final = 0.202973 6.17054e-12 Force max component initial, final = 0.147659 4.43821e-12 Final line search alpha, max atom move = 1 4.43821e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8827 | 0.8827 | 0.8827 | 0.0 | 87.29 Neigh | 0.013998 | 0.013998 | 0.013998 | 0.0 | 1.38 Comm | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.68 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.08632 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 329731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329731 -395.14126 -395.14126 37.400578 228.39921 -76.954085 -39.243394 -395.14126 0 329800 -395.14135 -395.14135 -1.3139032 -3.4129641 0.51371388 -1.0424595 -395.14135 0 329900 -395.14135 -395.14135 -0.031703803 -0.10587685 -0.097549421 0.10831486 -395.14135 0 330000 -395.14135 -395.14135 0.067139843 0.079193357 0.042867093 0.079359078 -395.14135 0 330100 -395.14135 -395.14135 0.0028417817 0.0029835103 0.0029357688 0.0026060659 -395.14135 0 330200 -395.14135 -395.14135 7.1184783e-07 7.3263728e-07 7.2680833e-07 6.7609788e-07 -395.14135 0 330296 -395.14135 -395.14135 -2.089561e-08 -7.0691348e-09 -4.0151916e-08 -1.546578e-08 -395.14135 0 Loop time of 0.698399 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.141257178 -395.141346981 -395.141346981 Force two-norm initial, final = 0.293539 5.24919e-11 Force max component initial, final = 0.274258 4.82247e-11 Final line search alpha, max atom move = 1 4.82247e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61429 | 0.61429 | 0.61429 | 0.0 | 87.96 Neigh | 0.0049362 | 0.0049362 | 0.0049362 | 0.0 | 0.71 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 2.68 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.09 Other | | 0.05975 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 330296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330296 -395.13307 -395.13307 84.987608 280.39573 -72.200986 46.768084 -395.13307 0 330300 -395.13315 -395.13315 -11.488789 40.257881 -34.945558 -39.778689 -395.13315 0 330400 -395.13323 -395.13323 -0.62667143 -0.51262948 -0.87864781 -0.488737 -395.13323 0 330500 -395.13323 -395.13323 -0.46265778 -0.32648647 -0.64792064 -0.41356622 -395.13323 0 330600 -395.13323 -395.13323 -0.24276506 -0.29490786 -0.257858 -0.17552933 -395.13323 0 330700 -395.13323 -395.13323 -0.036123226 0.0059731895 0.089890174 -0.20423304 -395.13323 0 330774 -395.13323 -395.13323 0.024572306 0.021509552 0.031324789 0.020882577 -395.13323 0 Loop time of 0.562965 on 1 procs for 478 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133074495 -395.133227524 -395.133227524 Force two-norm initial, final = 0.353116 5.53377e-05 Force max component initial, final = 0.336705 3.76288e-05 Final line search alpha, max atom move = 1 3.76288e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49369 | 0.49369 | 0.49369 | 0.0 | 87.69 Neigh | 0.0073471 | 0.0073471 | 0.0073471 | 0.0 | 1.31 Comm | 0.014871 | 0.014871 | 0.014871 | 0.0 | 2.64 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.09 Other | | 0.04644 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4742 ave 4742 max 4742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 330774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330774 -395.11692 -395.11692 90.629882 230.53398 -72.741787 114.09745 -395.11692 0 330800 -395.11729 -395.11729 9.2163732 6.1267573 -5.7668522 27.289214 -395.11729 0 330900 -395.11734 -395.11734 -1.9157538 -2.54157 -2.5114995 -0.69419178 -395.11734 0 331000 -395.11734 -395.11734 0.019029983 -0.030011867 0.42157406 -0.33447224 -395.11734 0 331100 -395.11734 -395.11734 -0.0028666254 -0.012064506 -0.0060648621 0.0095294922 -395.11734 0 331200 -395.11734 -395.11734 -5.4712989e-06 0.00038728697 -0.00017486973 -0.00022883114 -395.11734 0 331300 -395.11734 -395.11734 -1.3023488e-06 -1.1919792e-06 -1.1807997e-06 -1.5342675e-06 -395.11734 0 331400 -395.11734 -395.11734 1.1159022e-08 2.1065458e-08 1.8829995e-08 -6.4183861e-09 -395.11734 0 331469 -395.11734 -395.11734 -1.7203212e-09 -1.8880105e-09 4.8250113e-09 -8.0979645e-09 -395.11734 0 Loop time of 0.870532 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116923123 -395.117339692 -395.117339692 Force two-norm initial, final = 0.325316 1.15989e-11 Force max component initial, final = 0.276867 9.72626e-12 Final line search alpha, max atom move = 1 9.72626e-12 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74635 | 0.74635 | 0.74635 | 0.0 | 85.73 Neigh | 0.026336 | 0.026336 | 0.026336 | 0.0 | 3.03 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 2.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.07268 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 331469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331469 -395.09512 -395.09512 78.887031 149.39369 -69.066348 156.33375 -395.09512 0 331500 -395.09574 -395.09574 -20.775557 -1.0682003 -13.707201 -47.55127 -395.09574 0 331600 -395.09579 -395.09579 4.0385777 7.8701397 -1.1656089 5.4112023 -395.09579 0 331700 -395.09579 -395.09579 0.066622298 -0.1359205 0.18901883 0.14676856 -395.09579 0 331800 -395.09579 -395.09579 0.0040114381 0.010897787 -0.0030852514 0.0042217789 -395.09579 0 331834 -395.09579 -395.09579 4.8798292e-05 2.6985903e-05 2.6230176e-05 9.3178795e-05 -395.09579 0 Loop time of 0.471262 on 1 procs for 365 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095119452 -395.09579454 -395.09579454 Force two-norm initial, final = 0.282202 3.86576e-07 Force max component initial, final = 0.187787 1.11925e-07 Final line search alpha, max atom move = 1 1.11925e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38393 | 0.38393 | 0.38393 | 0.0 | 81.47 Neigh | 0.036132 | 0.036132 | 0.036132 | 0.0 | 7.67 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 2.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.08 Other | | 0.03668 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331834 -395.06652 -395.06652 39.271338 19.269756 -59.920261 158.46452 -395.06652 0 331900 -395.06723 -395.06723 -1.972201 -1.6710977 -2.1102082 -2.1352971 -395.06723 0 332000 -395.06724 -395.06724 -0.63258888 -0.58746302 0.27526955 -1.5855732 -395.06724 0 332100 -395.06724 -395.06724 -0.73896395 0.0067176317 -0.50506048 -1.718549 -395.06724 0 332200 -395.06724 -395.06724 0.0065701045 0.0074676557 0.015480149 -0.0032374908 -395.06724 0 332300 -395.06724 -395.06724 -0.0090747417 0.032351337 -0.07692433 0.017348768 -395.06724 0 332318 -395.06724 -395.06724 -0.0022014686 -0.00039314306 -0.013885281 0.0076740185 -395.06724 0 Loop time of 0.620141 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066523914 -395.067239511 -395.067239511 Force two-norm initial, final = 0.220025 3.27722e-05 Force max component initial, final = 0.190377 1.66845e-05 Final line search alpha, max atom move = 1 1.66845e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52993 | 0.52993 | 0.52993 | 0.0 | 85.45 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 3.41 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 2.75 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.05123 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 332318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332318 -395.0283 -395.0283 -25.804517 -167.60373 -50.623429 140.81361 -395.0283 0 332400 -395.02899 -395.02899 -2.5666184 2.3511212 -1.5130777 -8.5378987 -395.02899 0 332500 -395.029 -395.029 -0.33612326 -0.38594773 -0.32834962 -0.29407244 -395.029 0 332600 -395.029 -395.029 0.083254108 0.30739792 0.077319086 -0.13495468 -395.029 0 332700 -395.029 -395.029 -0.06059588 -0.067980687 -0.06235532 -0.051451633 -395.029 0 332800 -395.029 -395.029 -0.00073082959 -0.00090169472 -0.00027539956 -0.0010153945 -395.029 0 332900 -395.029 -395.029 5.8467287e-07 1.3107986e-06 2.5102826e-06 -2.0670626e-06 -395.029 0 332952 -395.029 -395.029 5.5906664e-08 -5.2501296e-08 2.027148e-07 1.7506487e-08 -395.029 0 Loop time of 0.801542 on 1 procs for 634 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.028304265 -395.028996639 -395.028996639 Force two-norm initial, final = 0.28177 2.94671e-10 Force max component initial, final = 0.201377 2.43556e-10 Final line search alpha, max atom move = 1 2.43556e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68638 | 0.68638 | 0.68638 | 0.0 | 85.63 Neigh | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 2.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.06764 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 45 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 : 332952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332952 -394.98009 -394.98009 -24.293806 -242.0337 -28.329623 197.4819 -394.98009 0 333000 -394.98131 -394.98131 -8.777771 -38.676411 16.581606 -4.2385082 -394.98131 0 333100 -394.98134 -394.98134 1.1534024 1.5062616 2.3187302 -0.36478457 -394.98134 0 333200 -394.98135 -394.98135 -0.079936529 -0.08413307 -0.087831104 -0.067845413 -394.98135 0 333300 -394.98135 -394.98135 -0.0061585319 -0.0099352019 0.0022757299 -0.010816124 -394.98135 0 333400 -394.98135 -394.98135 -0.00028642519 -0.0021830481 0.0025492227 -0.0012254502 -394.98135 0 333500 -394.98135 -394.98135 -6.3927875e-05 -0.00010188191 -7.8422132e-05 -1.1479581e-05 -394.98135 0 333534 -394.98135 -394.98135 2.216883e-09 6.4078822e-08 7.6929966e-08 -1.3435814e-07 -394.98135 0 Loop time of 0.746183 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980091356 -394.981345038 -394.981345038 Force two-norm initial, final = 0.390859 1.19486e-09 Force max component initial, final = 0.290806 3.07284e-10 Final line search alpha, max atom move = 1 3.07284e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62822 | 0.62822 | 0.62822 | 0.0 | 84.19 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 4.61 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 2.84 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.08 Other | | 0.06163 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 333534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333534 -394.92853 -394.92853 75.099946 -115.21512 -0.11555276 340.63051 -394.92853 0 333600 -394.93132 -394.93132 -3.5975681 -4.7822476 -0.24925208 -5.7612047 -394.93132 0 333700 -394.9314 -394.9314 3.3951081 2.734983 5.0450205 2.4053207 -394.9314 0 333800 -394.9314 -394.9314 0.47766325 0.37986786 -0.006106733 1.0592286 -394.9314 0 333900 -394.9314 -394.9314 -0.10829153 -0.35989033 0.2510749 -0.21605916 -394.9314 0 334000 -394.9314 -394.9314 0.0011110151 0.014028604 -0.011619462 0.0009239037 -394.9314 0 334100 -394.9314 -394.9314 -0.0026969667 -0.0028050809 -0.0021733365 -0.0031124827 -394.9314 0 334200 -394.9314 -394.9314 0.00036784784 -0.0056502175 0.0063005934 0.00045316762 -394.9314 0 334300 -394.9314 -394.9314 5.2165424e-06 -0.00022512803 -2.6990874e-05 0.00026776853 -394.9314 0 334400 -394.9314 -394.9314 8.3805935e-07 8.1172378e-07 8.5050983e-07 8.5194443e-07 -394.9314 0 334490 -394.9314 -394.9314 -2.3382667e-09 -9.1387919e-09 4.2576994e-09 -2.1337077e-09 -394.9314 0 Loop time of 1.22265 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928532643 -394.93140322 -394.93140322 Force two-norm initial, final = 0.457707 1.24917e-11 Force max component initial, final = 0.409286 1.09861e-11 Final line search alpha, max atom move = 1 1.09861e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 84.54 Neigh | 0.050366 | 0.050366 | 0.050366 | 0.0 | 4.12 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 2.86 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.08 Other | | 0.1024 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334490 -394.88291 -394.88291 108.87414 -30.623551 4.3218382 352.92413 -394.88291 0 334500 -394.885 -394.885 -20.448157 -40.106126 -47.544993 26.306647 -394.885 0 334600 -394.88566 -394.88566 -0.80898655 -1.2748014 -5.149612 3.9974538 -394.88566 0 334700 -394.88567 -394.88567 0.087146991 0.12004377 0.017769246 0.12362795 -394.88567 0 334800 -394.88567 -394.88567 0.011229125 0.0010036802 0.02354925 0.0091344453 -394.88567 0 334900 -394.88567 -394.88567 0.0035694578 0.0074529317 0.011007653 -0.0077522113 -394.88567 0 335000 -394.88567 -394.88567 -1.1114003e-05 5.0320074e-06 -3.8331078e-05 -4.2939189e-08 -394.88567 0 335100 -394.88567 -394.88567 2.4615358e-08 6.2326481e-08 -5.9443979e-08 7.0963573e-08 -394.88567 0 335200 -394.88567 -394.88567 9.4390418e-11 -2.7893188e-09 2.0524656e-09 1.0200245e-09 -394.88567 0 335202 -394.88567 -394.88567 -1.2706787e-10 7.4571037e-10 -2.2908328e-10 -8.978307e-10 -394.88567 0 Loop time of 0.912114 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.88290542 -394.885668003 -394.885668003 Force two-norm initial, final = 0.451875 1.55145e-12 Force max component initial, final = 0.424153 1.07892e-12 Final line search alpha, max atom move = 1 1.07892e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77848 | 0.77848 | 0.77848 | 0.0 | 85.35 Neigh | 0.030543 | 0.030543 | 0.030543 | 0.0 | 3.35 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 2.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.07677 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 58 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 : 335202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335202 -394.84166 -394.84166 103.76145 -8.0868121 -2.390111 321.76129 -394.84166 0 335300 -394.84377 -394.84377 -4.9673085 -4.1370395 -4.4784847 -6.2864012 -394.84377 0 335400 -394.84377 -394.84377 0.2077282 0.20052931 -0.25224693 0.67490223 -394.84377 0 335500 -394.84377 -394.84377 0.047689347 0.028210307 0.068619998 0.046237735 -394.84377 0 335600 -394.84377 -394.84377 -0.0034018556 -0.0079110846 0.00065967283 -0.0029541551 -394.84377 0 335700 -394.84377 -394.84377 -0.0034992047 -0.0032600293 -0.0035144571 -0.0037231277 -394.84377 0 335800 -394.84377 -394.84377 4.7645258e-06 -2.6180621e-05 7.3552566e-06 3.3118942e-05 -394.84377 0 335900 -394.84377 -394.84377 -9.1464819e-09 -4.2444794e-07 8.6803674e-07 -4.7102824e-07 -394.84377 0 336000 -394.84377 -394.84377 7.2666994e-09 8.4027143e-08 -4.4041896e-08 -1.8185149e-08 -394.84377 0 336100 -394.84377 -394.84377 1.4202913e-08 7.5533904e-09 1.782717e-08 1.722818e-08 -394.84377 0 336200 -394.84377 -394.84377 -1.2893479e-09 2.259873e-09 6.8590169e-09 -1.2986934e-08 -394.84377 0 336300 -394.84377 -394.84377 -2.5776926e-10 -4.303212e-11 -2.6000598e-10 -4.7026969e-10 -394.84377 0 336320 -394.84377 -394.84377 -7.8616567e-10 -3.7535685e-10 -1.155835e-09 -8.2730515e-10 -394.84377 0 Loop time of 1.43808 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841655649 -394.843774371 -394.843774371 Force two-norm initial, final = 0.409072 2.38779e-12 Force max component initial, final = 0.386797 1.38975e-12 Final line search alpha, max atom move = 1 1.38975e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 85.93 Neigh | 0.038916 | 0.038916 | 0.038916 | 0.0 | 2.71 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 2.78 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.09 Other | | 0.122 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 68 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 : 336320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336320 -394.80419 -394.80419 109.50851 10.815029 -6.6775361 324.38804 -394.80419 0 336400 -394.80603 -394.80603 -2.2944985 0.10091189 -4.8772135 -2.1071939 -394.80603 0 336500 -394.80606 -394.80606 -0.080305337 -0.0050277795 -0.085276988 -0.15061124 -394.80606 0 336600 -394.80606 -394.80606 -0.30744256 -0.3569102 -0.5884655 0.023048009 -394.80606 0 336700 -394.80606 -394.80606 -0.40101344 -0.096747684 -0.41206321 -0.69422942 -394.80606 0 336800 -394.80606 -394.80606 0.001344234 0.0024377597 0.00026580642 0.001329136 -394.80606 0 336900 -394.80606 -394.80606 5.0737637e-06 2.0649602e-05 5.1863454e-05 -5.7291764e-05 -394.80606 0 337000 -394.80606 -394.80606 9.5415139e-08 2.4154353e-08 -6.5422857e-08 3.2751392e-07 -394.80606 0 337100 -394.80606 -394.80606 5.1660721e-09 1.3400107e-08 1.9779301e-09 1.2017925e-10 -394.80606 0 337182 -394.80606 -394.80606 -4.4387392e-10 1.5128775e-09 2.9072927e-09 -5.7517919e-09 -394.80606 0 Loop time of 1.0805 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804186732 -394.806060528 -394.806060528 Force two-norm initial, final = 0.408847 8.29885e-12 Force max component initial, final = 0.390042 6.91537e-12 Final line search alpha, max atom move = 1 6.91537e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93472 | 0.93472 | 0.93472 | 0.0 | 86.51 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 1.96 Comm | 0.030404 | 0.030404 | 0.030404 | 0.0 | 2.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.09 Other | | 0.09304 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24106 ave 24106 max 24106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24106 Ave neighs/atom = 207.81 Neighbor list builds = 37 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 : 337182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337182 -394.77221 -394.77221 118.90586 38.661506 -8.6668432 326.72293 -394.77221 0 337200 -394.7736 -394.7736 -57.646873 -128.31934 -120.88593 76.264644 -394.7736 0 337300 -394.77386 -394.77386 2.0000353 2.3593879 3.0522965 0.5884213 -394.77386 0 337400 -394.77386 -394.77386 0.6877515 0.21441522 0.95345864 0.89538063 -394.77386 0 337500 -394.77386 -394.77386 0.16118463 0.36137742 0.034899522 0.08727695 -394.77386 0 337600 -394.77386 -394.77386 0.14517889 -0.1696261 0.28377546 0.32138731 -394.77386 0 337700 -394.77386 -394.77386 0.00057238632 -0.00054533756 0.0033359511 -0.0010734546 -394.77386 0 337800 -394.77386 -394.77386 0.00025570552 0.0016679215 -0.0011015737 0.00020076879 -394.77386 0 337900 -394.77386 -394.77386 7.938188e-05 7.9047239e-05 7.8772871e-05 8.032553e-05 -394.77386 0 337913 -394.77386 -394.77386 1.2826626e-08 4.9085514e-06 -3.9480483e-06 -9.2202329e-07 -394.77386 0 Loop time of 0.929175 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772214607 -394.773863936 -394.773863936 Force two-norm initial, final = 0.410774 9.82275e-09 Force max component initial, final = 0.392938 5.90483e-09 Final line search alpha, max atom move = 1 5.90483e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78226 | 0.78226 | 0.78226 | 0.0 | 84.19 Neigh | 0.04234 | 0.04234 | 0.04234 | 0.0 | 4.56 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 2.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.08 Other | | 0.07677 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337913 -394.74701 -394.74701 123.63544 71.885508 -8.2946024 307.31543 -394.74701 0 338000 -394.74829 -394.74829 -1.2459231 1.586315 -4.293487 -1.0305973 -394.74829 0 338100 -394.74831 -394.74831 0.098669793 -0.22321569 -0.13097174 0.65019681 -394.74831 0 338200 -394.74831 -394.74831 -0.06162249 -8.6693834e-05 0.092073831 -0.27685461 -394.74831 0 338300 -394.74831 -394.74831 0.072444141 -0.29224114 0.25597668 0.25359688 -394.74831 0 338400 -394.74831 -394.74831 0.0060385616 0.028490343 -0.054362569 0.043987912 -394.74831 0 338500 -394.74831 -394.74831 -0.0032074848 0.078237094 -0.103926 0.016066454 -394.74831 0 338600 -394.74831 -394.74831 -0.033186743 -0.048545338 -0.013708898 -0.037305993 -394.74831 0 338700 -394.74831 -394.74831 -0.00020585599 0.00064720023 -0.0015053901 0.0002406219 -394.74831 0 338800 -394.74831 -394.74831 -8.1797429e-06 -1.8744187e-05 -1.3793663e-05 7.9986215e-06 -394.74831 0 338900 -394.74831 -394.74831 -5.385067e-07 -6.4810139e-07 -3.4692649e-07 -6.2049222e-07 -394.74831 0 339000 -394.74831 -394.74831 -9.2773151e-08 -7.0612052e-08 -1.6241235e-07 -4.529505e-08 -394.74831 0 339100 -394.74831 -394.74831 2.6050368e-09 1.2555344e-09 4.4853274e-09 2.0742487e-09 -394.74831 0 339135 -394.74831 -394.74831 -2.2300242e-09 -3.8759527e-10 -2.6270557e-09 -3.6754218e-09 -394.74831 0 Loop time of 1.54744 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747011589 -394.748313335 -394.748313335 Force two-norm initial, final = 0.391118 6.56535e-12 Force max component initial, final = 0.369685 4.42114e-12 Final line search alpha, max atom move = 1 4.42114e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 86.44 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 1.96 Comm | 0.04336 | 0.04336 | 0.04336 | 0.0 | 2.80 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.09 Other | | 0.1344 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 50 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 : 339135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339135 -394.72918 -394.72918 116.18256 93.565547 -6.5917161 261.57385 -394.72918 0 339200 -394.73 -394.73 3.8425993 4.5570068 5.8937575 1.0770337 -394.73 0 339300 -394.73003 -394.73003 0.32579593 -0.20591288 0.83000454 0.35329614 -394.73003 0 339400 -394.73003 -394.73003 0.2565048 0.52686132 0.27038191 -0.027728829 -394.73003 0 339500 -394.73003 -394.73003 1.5544329 1.6913168 1.240514 1.7314678 -394.73003 0 339600 -394.73003 -394.73003 -0.0091662316 0.00065451422 -0.015459939 -0.01269327 -394.73003 0 339653 -394.73003 -394.73003 0.0028574465 0.013707041 -0.0034574613 -0.0016772402 -394.73003 0 Loop time of 0.669612 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.729179529 -394.730025509 -394.730025509 Force two-norm initial, final = 0.341853 1.92434e-05 Force max component initial, final = 0.314734 1.64951e-05 Final line search alpha, max atom move = 1 1.64951e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55569 | 0.55569 | 0.55569 | 0.0 | 82.99 Neigh | 0.038109 | 0.038109 | 0.038109 | 0.0 | 5.69 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 2.92 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05557 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 66 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 : 339653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339653 -394.71882 -394.71882 88.063403 85.826384 -6.1293373 184.49316 -394.71882 0 339700 -394.71917 -394.71917 -10.321121 8.9164947 -20.265392 -19.614465 -394.71917 0 339800 -394.71919 -394.71919 -0.0048771545 0.086792811 -0.27343601 0.17201174 -394.71919 0 339900 -394.71919 -394.71919 -0.1989072 -0.050081176 0.14214011 -0.68878052 -394.71919 0 340000 -394.71919 -394.71919 -0.054130617 -0.037414731 -0.14656962 0.021592501 -394.71919 0 340100 -394.71919 -394.71919 -0.12917232 0.11208121 -0.39973302 -0.09986515 -394.71919 0 340200 -394.71919 -394.71919 -0.093000836 -0.17134 -0.16522158 0.05755907 -394.71919 0 340300 -394.71919 -394.71919 -0.038383311 -0.049970014 -0.019119193 -0.046060725 -394.71919 0 340400 -394.71919 -394.71919 1.5101799e-05 -0.00036578372 -2.6435528e-05 0.00043752465 -394.71919 0 340500 -394.71919 -394.71919 5.1974765e-05 -1.851453e-05 -2.0601293e-06 0.00017649896 -394.71919 0 340600 -394.71919 -394.71919 1.4212513e-08 6.6010109e-07 5.6989849e-08 -6.744534e-07 -394.71919 0 340665 -394.71919 -394.71919 1.158944e-09 3.4133089e-10 6.1758075e-09 -3.0403064e-09 -394.71919 0 Loop time of 1.25818 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718816836 -394.719188042 -394.719188042 Force two-norm initial, final = 0.248848 9.52015e-12 Force max component initial, final = 0.222036 7.43433e-12 Final line search alpha, max atom move = 1 7.43433e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 85.81 Neigh | 0.034485 | 0.034485 | 0.034485 | 0.0 | 2.74 Comm | 0.035446 | 0.035446 | 0.035446 | 0.0 | 2.82 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.09 Other | | 0.1072 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340665 -394.71549 -394.71549 36.71846 40.101377 -10.380378 80.434381 -394.71549 0 340700 -394.71554 -394.71554 -3.3743041 -13.069123 5.8672511 -2.92104 -394.71554 0 340800 -394.71555 -394.71555 -0.3583231 -1.2798947 -0.084086273 0.28901169 -394.71555 0 340900 -394.71555 -394.71555 -0.89504225 -0.46790573 -1.0762099 -1.1410112 -394.71555 0 341000 -394.71555 -394.71555 -0.1380657 -0.19315763 -0.34371013 0.12267066 -394.71555 0 341100 -394.71555 -394.71555 -0.44890875 -0.37630879 -0.66837251 -0.30204495 -394.71555 0 341200 -394.71555 -394.71555 0.079029375 0.065074526 0.091901847 0.080111751 -394.71555 0 341300 -394.71555 -394.71555 0.032946467 0.031180779 0.047160155 0.020498467 -394.71555 0 341400 -394.71555 -394.71555 0.008689399 -0.033594994 -0.082250917 0.14191411 -394.71555 0 341500 -394.71555 -394.71555 0.00017744472 0.000344189 -0.00037352115 0.00056166633 -394.71555 0 341600 -394.71555 -394.71555 3.0988254e-06 -5.2875124e-06 1.7018769e-05 -2.4347799e-06 -394.71555 0 341700 -394.71555 -394.71555 2.9491678e-07 2.8093032e-07 2.6284811e-07 3.4097189e-07 -394.71555 0 341773 -394.71555 -394.71555 -5.138465e-08 -4.4861152e-08 -5.8745579e-08 -5.054722e-08 -394.71555 0 Loop time of 1.335 on 1 procs for 1108 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.715494139 -394.715552006 -394.715552006 Force two-norm initial, final = 0.109883 1.11945e-10 Force max component initial, final = 0.0968172 7.07187e-11 Final line search alpha, max atom move = 1 7.07187e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 86.94 Neigh | 0.019596 | 0.019596 | 0.019596 | 0.0 | 1.47 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 2.80 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.09 Other | | 0.1159 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341773 -394.71889 -394.71889 -16.724503 -13.033427 -12.493213 -24.646868 -394.71889 0 341800 -394.71895 -394.71895 6.5587742 5.3133542 14.176723 0.18624517 -394.71895 0 341900 -394.71896 -394.71896 -0.067037394 0.59049 -0.51834933 -0.27325285 -394.71896 0 342000 -394.71896 -394.71896 -0.34637074 -0.37865848 -0.30181922 -0.35863452 -394.71896 0 342100 -394.71896 -394.71896 0.066683669 0.26201774 -0.14470099 0.082734255 -394.71896 0 342200 -394.71896 -394.71896 7.2445934e-05 0.0011076735 -0.00032329983 -0.00056703588 -394.71896 0 342300 -394.71896 -394.71896 0.00056743627 0.00057193675 0.00061870045 0.00051167161 -394.71896 0 342400 -394.71896 -394.71896 1.5957531e-06 -6.3882053e-05 5.9972334e-05 8.6969787e-06 -394.71896 0 342500 -394.71896 -394.71896 -6.6706071e-09 -4.9110799e-08 -3.6951361e-08 6.6050338e-08 -394.71896 0 342539 -394.71896 -394.71896 5.3832655e-09 3.8045802e-08 -3.8963636e-08 1.706763e-08 -394.71896 0 Loop time of 0.932132 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 = -394.718889221 -394.718957525 -394.718957525 Force two-norm initial, final = 0.0441686 1.27644e-10 Force max component initial, final = 0.0296687 4.6901e-11 Final line search alpha, max atom move = 1 4.6901e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81266 | 0.81266 | 0.81266 | 0.0 | 87.18 Neigh | 0.01139 | 0.01139 | 0.01139 | 0.0 | 1.22 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.08151 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 18 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 : 342539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342539 -394.72937 -394.72937 -53.283032 -40.110662 -5.4943472 -114.24409 -394.72937 0 342600 -394.72972 -394.72972 -3.1860925 -2.6587839 -3.7455389 -3.1539548 -394.72972 0 342700 -394.72972 -394.72972 -0.11793445 -0.48920408 -0.0096540167 0.14505474 -394.72972 0 342800 -394.72972 -394.72972 0.067449424 0.11013404 0.04636285 0.045851382 -394.72972 0 342900 -394.72972 -394.72972 0.0046982859 0.033289964 -0.064429038 0.045233932 -394.72972 0 343000 -394.72972 -394.72972 0.00068474665 0.0029587995 -0.0029386063 0.0020340467 -394.72972 0 343097 -394.72972 -394.72972 -0.00035620368 -0.0031228408 -0.0054257921 0.0074800219 -394.72972 0 Loop time of 0.679311 on 1 procs for 558 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.729366064 -394.729723586 -394.729723586 Force two-norm initial, final = 0.154506 1.1874e-05 Force max component initial, final = 0.137515 9.00357e-06 Final line search alpha, max atom move = 1 9.00357e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57949 | 0.57949 | 0.57949 | 0.0 | 85.31 Neigh | 0.022602 | 0.022602 | 0.022602 | 0.0 | 3.33 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 2.84 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05727 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 40 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 : 343097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343097 -394.74761 -394.74761 -75.293414 -41.56733 5.146437 -189.45935 -394.74761 0 343100 -394.74766 -394.74766 62.654613 39.311452 -0.6443613 149.29675 -394.74766 0 343200 -394.74841 -394.74841 0.2440768 0.016659556 0.99575716 -0.2801863 -394.74841 0 343300 -394.74842 -394.74842 -0.22487653 -0.33980632 -0.53920751 0.20438424 -394.74842 0 343400 -394.74842 -394.74842 -0.12651717 -0.12770021 -0.10678152 -0.14506979 -394.74842 0 343500 -394.74842 -394.74842 -0.030254718 -0.15487502 0.023957358 0.04015351 -394.74842 0 343600 -394.74842 -394.74842 0.00016577064 -0.00083849599 0.00054651883 0.00078928909 -394.74842 0 343700 -394.74842 -394.74842 8.2057598e-08 -7.4579205e-07 2.0057339e-06 -1.013769e-06 -394.74842 0 343800 -394.74842 -394.74842 -3.2236734e-07 -3.0636305e-07 -3.5999265e-07 -3.0074631e-07 -394.74842 0 343888 -394.74842 -394.74842 1.5343082e-08 1.7868106e-08 1.2165955e-08 1.5995186e-08 -394.74842 0 Loop time of 0.990662 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747612024 -394.748416834 -394.748416834 Force two-norm initial, final = 0.244839 3.29553e-11 Force max component initial, final = 0.228024 2.15021e-11 Final line search alpha, max atom move = 1 2.15021e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84915 | 0.84915 | 0.84915 | 0.0 | 85.72 Neigh | 0.026747 | 0.026747 | 0.026747 | 0.0 | 2.70 Comm | 0.028036 | 0.028036 | 0.028036 | 0.0 | 2.83 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.09 Other | | 0.08566 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343888 -394.77436 -394.77436 -90.502026 -29.897733 11.892418 -253.50076 -394.77436 0 343900 -394.77543 -394.77543 -11.086318 9.9375679 -7.4177545 -35.778768 -394.77543 0 344000 -394.77567 -394.77567 -3.1051619 1.4163825 -1.3303528 -9.4015155 -394.77567 0 344100 -394.77568 -394.77568 0.15285585 -0.22946885 -0.087568612 0.77560502 -394.77568 0 344200 -394.77568 -394.77568 0.18436213 0.88047833 -0.54562762 0.21823566 -394.77568 0 344300 -394.77568 -394.77568 -0.006599402 -0.022237619 -0.041236651 0.043676064 -394.77568 0 344400 -394.77568 -394.77568 -0.00091220124 -0.0011409261 -0.00074487177 -0.00085080581 -394.77568 0 344500 -394.77568 -394.77568 -6.7745676e-06 -2.182268e-05 -2.5592499e-08 1.5245691e-06 -394.77568 0 344600 -394.77568 -394.77568 1.0315209e-06 1.0489509e-06 1.0688242e-06 9.7678763e-07 -394.77568 0 344700 -394.77568 -394.77568 -2.8418296e-10 -3.8129079e-09 -3.4978433e-09 6.4582023e-09 -394.77568 0 344800 -394.77568 -394.77568 -1.1169125e-09 -7.1927029e-10 -1.9532072e-09 -6.7826011e-10 -394.77568 0 344839 -394.77568 -394.77568 -4.825052e-10 -3.0711639e-10 -6.1544435e-10 -5.2495485e-10 -394.77568 0 Loop time of 1.19218 on 1 procs for 951 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.774360184 -394.775676652 -394.775676652 Force two-norm initial, final = 0.321036 1.58644e-12 Force max component initial, final = 0.305047 7.40374e-13 Final line search alpha, max atom move = 1 7.40374e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0177 | 1.0177 | 1.0177 | 0.0 | 85.36 Neigh | 0.03539 | 0.03539 | 0.03539 | 0.0 | 2.97 Comm | 0.034097 | 0.034097 | 0.034097 | 0.0 | 2.86 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.09 Other | | 0.1037 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 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 : 344839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344839 -394.81008 -394.81008 -107.35048 -21.818123 9.8793961 -310.11271 -394.81008 0 344900 -394.81189 -394.81189 1.9316929 3.2757227 3.2036588 -0.68430282 -394.81189 0 345000 -394.81193 -394.81193 -1.1060036 -0.84879415 -1.3960404 -1.0731764 -394.81193 0 345100 -394.81193 -394.81193 -0.0093860873 -0.022940312 -0.013319441 0.0081014912 -394.81193 0 345200 -394.81193 -394.81193 5.4381783e-05 4.1859344e-05 3.0456838e-05 9.0829166e-05 -394.81193 0 345300 -394.81193 -394.81193 -1.5727542e-05 -1.5070031e-05 -3.1209211e-05 -9.033851e-07 -394.81193 0 345400 -394.81193 -394.81193 1.6569909e-09 2.2212602e-09 2.1182941e-09 6.3141846e-10 -394.81193 0 345427 -394.81193 -394.81193 1.0958938e-08 6.6929996e-09 4.9327708e-09 2.1251044e-08 -394.81193 0 Loop time of 0.730986 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810083413 -394.811930494 -394.811930494 Force two-norm initial, final = 0.389465 2.75124e-11 Force max component initial, final = 0.373088 2.55687e-11 Final line search alpha, max atom move = 1 2.55687e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61647 | 0.61647 | 0.61647 | 0.0 | 84.33 Neigh | 0.029945 | 0.029945 | 0.029945 | 0.0 | 4.10 Comm | 0.021247 | 0.021247 | 0.021247 | 0.0 | 2.91 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.08 Other | | 0.0626 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345427 -394.85486 -394.85486 -126.40002 -16.886091 0.20028017 -362.51424 -394.85486 0 345500 -394.85721 -394.85721 -1.9457018 0.20167501 -2.7548243 -3.2839561 -394.85721 0 345600 -394.85727 -394.85727 -1.419794 -0.71098956 -2.3544349 -1.1939574 -394.85727 0 345700 -394.85727 -394.85727 -1.3388543 -2.0554797 -0.32651165 -1.6345714 -394.85727 0 345800 -394.85727 -394.85727 -2.6739638 -5.0015457 -1.6226229 -1.3977228 -394.85727 0 345900 -394.85727 -394.85727 -0.39758791 -0.3938486 -0.23090315 -0.56801197 -394.85727 0 346000 -394.85727 -394.85727 -0.064577598 0.086238914 -0.16892401 -0.1110477 -394.85727 0 346100 -394.85727 -394.85727 -0.11967643 -0.18573655 -0.11418882 -0.059103913 -394.85727 0 346200 -394.85727 -394.85727 -0.06411352 -0.08455755 -0.048032506 -0.059750506 -394.85727 0 346300 -394.85727 -394.85727 -0.00010171601 0.0016416327 -0.0020455026 9.8721897e-05 -394.85727 0 346400 -394.85727 -394.85727 -3.6982141e-05 -0.0018798875 -0.0018859247 0.0036548658 -394.85727 0 346450 -394.85727 -394.85727 1.297321e-05 0.00015968061 0.00020290333 -0.00032366431 -394.85727 0 Loop time of 1.22762 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.854860104 -394.857271184 -394.857271184 Force two-norm initial, final = 0.453207 1.19837e-06 Force max component initial, final = 0.436018 3.89332e-07 Final line search alpha, max atom move = 1 3.89332e-07 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 85.96 Neigh | 0.030103 | 0.030103 | 0.030103 | 0.0 | 2.45 Comm | 0.034914 | 0.034914 | 0.034914 | 0.0 | 2.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.09 Other | | 0.106 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 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 : 346450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346450 -394.90885 -394.90885 -142.90651 0.35235369 -11.889549 -417.18233 -394.90885 0 346500 -394.91187 -394.91187 -3.9209066 -4.972106 -2.5110219 -4.279592 -394.91187 0 346600 -394.91203 -394.91203 1.7124286 -2.0902383 0.55737757 6.6701465 -394.91203 0 346700 -394.91203 -394.91203 0.86472802 0.61363402 1.8390007 0.14154935 -394.91203 0 346800 -394.91203 -394.91203 0.72176366 -0.048388117 1.3514042 0.86227495 -394.91203 0 346900 -394.91203 -394.91203 0.13410887 -0.016937323 0.35778741 0.061476515 -394.91203 0 347000 -394.91203 -394.91203 0.08195563 0.029390932 0.1314849 0.084991062 -394.91203 0 347064 -394.91203 -394.91203 0.02810384 0.061507735 -0.019636007 0.042439791 -394.91203 0 Loop time of 0.753553 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908850807 -394.912028596 -394.912028596 Force two-norm initial, final = 0.520332 0.000102841 Force max component initial, final = 0.50162 7.39244e-05 Final line search alpha, max atom move = 1 7.39244e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63438 | 0.63438 | 0.63438 | 0.0 | 84.18 Neigh | 0.031832 | 0.031832 | 0.031832 | 0.0 | 4.22 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 2.95 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.06434 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 Neighbor list builds = 58 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 : 347064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347064 -394.97296 -394.97296 -148.86103 48.77471 -20.335034 -475.02277 -394.97296 0 347100 -394.97685 -394.97685 -34.184892 -57.100482 -29.124552 -16.329643 -394.97685 0 347200 -394.97703 -394.97703 -0.37886212 4.9214956 -2.2719845 -3.7860975 -394.97703 0 347300 -394.97703 -394.97703 -0.25261418 -1.2712703 -1.0444921 1.5579199 -394.97703 0 347400 -394.97703 -394.97703 -0.021141195 -0.12593941 0.26558828 -0.20307246 -394.97703 0 347500 -394.97703 -394.97703 -0.0053355219 -0.0044779167 -0.005178756 -0.006349893 -394.97703 0 347594 -394.97703 -394.97703 -0.0004081805 -0.00026674344 -0.00018749859 -0.00077029947 -394.97703 0 Loop time of 0.656231 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 = -394.972962695 -394.977031869 -394.977031869 Force two-norm initial, final = 0.595558 1.01222e-06 Force max component initial, final = 0.570969 9.26081e-07 Final line search alpha, max atom move = 1 9.26081e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53632 | 0.53632 | 0.53632 | 0.0 | 81.73 Neigh | 0.044618 | 0.044618 | 0.044618 | 0.0 | 6.80 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.07 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.0545 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4748 ave 4748 max 4748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23902 ave 23902 max 23902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23902 Ave neighs/atom = 206.052 Neighbor list builds = 85 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 : 347594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347594 -395.04395 -395.04395 -61.399133 193.96039 1.3031583 -379.46094 -395.04395 0 347600 -395.04562 -395.04562 -161.31611 -80.670008 -205.89995 -197.37838 -395.04562 0 347700 -395.04629 -395.04629 -0.25295727 -0.39002532 -0.3719718 0.0031253021 -395.04629 0 347800 -395.0463 -395.0463 -0.20439768 0.0097509907 -0.47450495 -0.14843909 -395.0463 0 347900 -395.0463 -395.0463 0.011034074 0.060361913 -0.15138113 0.12412144 -395.0463 0 348000 -395.0463 -395.0463 -0.013043569 -0.0071781853 -0.017934161 -0.01401836 -395.0463 0 348100 -395.0463 -395.0463 -2.2947918e-05 8.9969446e-05 5.7809567e-05 -0.00021662277 -395.0463 0 348200 -395.0463 -395.0463 7.179438e-05 9.4988646e-05 8.5096549e-05 3.5297946e-05 -395.0463 0 348223 -395.0463 -395.0463 -4.6052575e-05 -5.6790637e-05 -4.1611749e-05 -3.9755339e-05 -395.0463 0 Loop time of 0.758611 on 1 procs for 629 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043952358 -395.046299838 -395.046299838 Force two-norm initial, final = 0.527823 9.71705e-08 Force max component initial, final = 0.455944 6.82025e-08 Final line search alpha, max atom move = 1 6.82025e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63964 | 0.63964 | 0.63964 | 0.0 | 84.32 Neigh | 0.030977 | 0.030977 | 0.030977 | 0.0 | 4.08 Comm | 0.022304 | 0.022304 | 0.022304 | 0.0 | 2.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.09 Other | | 0.06486 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348223 -395.10815 -395.10815 -12.290941 202.47341 32.834505 -272.18074 -395.10815 0 348300 -395.1093 -395.1093 -2.0096871 -6.1018363 2.8698131 -2.797038 -395.1093 0 348400 -395.10931 -395.10931 -0.82948405 -1.0493766 -0.54526098 -0.89381452 -395.10931 0 348500 -395.10931 -395.10931 -1.7074813 -1.0255798 -1.7207773 -2.3760868 -395.10931 0 348600 -395.10932 -395.10932 -2.9839521 -5.4622041 -3.2679739 -0.22167837 -395.10932 0 348700 -395.10932 -395.10932 -0.090769452 -0.15911367 -0.067994914 -0.045199775 -395.10932 0 348800 -395.10932 -395.10932 -0.1162655 -0.11819909 -0.19714057 -0.033456841 -395.10932 0 348900 -395.10932 -395.10932 -0.11478026 -0.014393707 -0.3179318 -0.012015265 -395.10932 0 349000 -395.10932 -395.10932 0.016208099 0.016995032 0.011891325 0.019737941 -395.10932 0 349100 -395.10932 -395.10932 0.00032921738 0.00038638856 0.00014717773 0.00045408586 -395.10932 0 349200 -395.10932 -395.10932 2.8282201e-06 1.5344472e-06 -7.7790431e-06 1.4729256e-05 -395.10932 0 349300 -395.10932 -395.10932 -4.379333e-08 -7.8435068e-08 3.7631842e-08 -9.0576764e-08 -395.10932 0 349400 -395.10932 -395.10932 9.9160452e-10 1.3577655e-10 -4.6670232e-10 3.3057393e-09 -395.10932 0 349500 -395.10932 -395.10932 1.5933189e-09 3.3254178e-09 4.6227828e-10 9.9226049e-10 -395.10932 0 349516 -395.10932 -395.10932 1.3989712e-10 -1.6202915e-10 1.4186789e-09 -8.3695844e-10 -395.10932 0 Loop time of 1.53854 on 1 procs for 1293 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108146061 -395.109316442 -395.109316442 Force two-norm initial, final = 0.419694 2.1293e-12 Force max component initial, final = 0.326995 1.70432e-12 Final line search alpha, max atom move = 1 1.70432e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3306 | 1.3306 | 1.3306 | 0.0 | 86.48 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 1.77 Comm | 0.043248 | 0.043248 | 0.043248 | 0.0 | 2.81 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.09 Other | | 0.1358 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 349516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349516 -395.16204 -395.16204 -57.758845 39.544766 46.659944 -259.48124 -395.16204 0 349600 -395.1631 -395.1631 8.0255636 11.174137 8.0947078 4.807846 -395.1631 0 349700 -395.16311 -395.16311 -0.46379251 -0.089100262 -0.033405381 -1.2688719 -395.16311 0 349800 -395.16311 -395.16311 0.21276257 0.21308584 0.22134476 0.20385712 -395.16311 0 349900 -395.16311 -395.16311 -0.00052899411 -0.00046903331 -0.00036658715 -0.00075136186 -395.16311 0 350000 -395.16311 -395.16311 -3.8788395e-06 1.2156328e-05 -2.0915979e-05 -2.8768683e-06 -395.16311 0 350100 -395.16311 -395.16311 1.6892211e-08 1.4720974e-08 1.595069e-08 2.0004969e-08 -395.16311 0 350200 -395.16311 -395.16311 -2.3626971e-10 -1.1177035e-09 1.5973026e-10 2.4916412e-10 -395.16311 0 350287 -395.16311 -395.16311 -4.577409e-10 -6.590869e-10 -6.1658248e-10 -9.755332e-11 -395.16311 0 Loop time of 0.981924 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162043126 -395.163110561 -395.163110561 Force two-norm initial, final = 0.331963 1.36597e-12 Force max component initial, final = 0.311724 7.91606e-13 Final line search alpha, max atom move = 1 7.91606e-13 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83377 | 0.83377 | 0.83377 | 0.0 | 84.91 Neigh | 0.031133 | 0.031133 | 0.031133 | 0.0 | 3.17 Comm | 0.028428 | 0.028428 | 0.028428 | 0.0 | 2.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.09 Other | | 0.08755 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 58 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 : 350287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350287 -395.20779 -395.20779 -99.301243 -99.296113 54.327412 -252.93503 -395.20779 0 350300 -395.20865 -395.20865 -57.548847 -30.969192 -112.53375 -29.143596 -395.20865 0 350400 -395.20882 -395.20882 -5.8919615 -8.0365527 -3.6863845 -5.9529473 -395.20882 0 350500 -395.20882 -395.20882 -0.38980253 -1.6864573 0.10687364 0.41017605 -395.20882 0 350600 -395.20882 -395.20882 -0.12747801 -0.089968344 -0.17972763 -0.11273806 -395.20882 0 350700 -395.20882 -395.20882 0.071004466 -0.0047944262 0.16389462 0.053913202 -395.20882 0 350800 -395.20882 -395.20882 0.0031464815 0.0024501483 0.0064224333 0.00056686277 -395.20882 0 350900 -395.20882 -395.20882 0.0026602161 0.00071320419 0.0045689311 0.0026985128 -395.20882 0 351000 -395.20882 -395.20882 -0.00040651208 -0.00055429012 -0.00027530467 -0.00038994145 -395.20882 0 351100 -395.20882 -395.20882 5.8984661e-09 1.6411834e-08 6.87362e-08 -6.7452636e-08 -395.20882 0 351200 -395.20882 -395.20882 6.5366652e-08 1.0275502e-07 4.6105783e-08 4.7239154e-08 -395.20882 0 351300 -395.20882 -395.20882 1.0148778e-09 1.9761711e-10 -3.8713885e-10 3.2341552e-09 -395.20882 0 351332 -395.20882 -395.20882 -2.2769983e-09 -3.3749373e-09 -2.1536015e-09 -1.3024561e-09 -395.20882 0 Loop time of 1.21375 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 = -395.207787014 -395.2088214 -395.2088214 Force two-norm initial, final = 0.343025 5.18278e-12 Force max component initial, final = 0.303826 4.05356e-12 Final line search alpha, max atom move = 1 4.05356e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 85.63 Neigh | 0.030747 | 0.030747 | 0.030747 | 0.0 | 2.53 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 2.91 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.09 Other | | 0.1071 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 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 : 351332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351332 -395.24634 -395.24634 -115.67979 -186.75675 56.341932 -216.62456 -395.24634 0 351400 -395.24704 -395.24704 -1.1632691 -1.2659735 1.6975724 -3.9214063 -395.24704 0 351500 -395.24706 -395.24706 1.3782706 1.569465 0.47590283 2.089444 -395.24706 0 351600 -395.24706 -395.24706 0.17055109 0.50129894 -0.082902782 0.093257104 -395.24706 0 351700 -395.24706 -395.24706 -0.00054386525 -0.0035804164 0.0057360681 -0.0037872475 -395.24706 0 351800 -395.24706 -395.24706 3.7819676e-05 8.5185486e-05 8.7035077e-05 -5.8761536e-05 -395.24706 0 351812 -395.24706 -395.24706 1.1073034e-06 5.90992e-05 7.1522433e-06 -6.2929533e-05 -395.24706 0 Loop time of 0.59409 on 1 procs for 480 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246342396 -395.247060328 -395.247060328 Force two-norm initial, final = 0.356374 1.37679e-07 Force max component initial, final = 0.260164 7.55792e-08 Final line search alpha, max atom move = 1 7.55792e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49976 | 0.49976 | 0.49976 | 0.0 | 84.12 Neigh | 0.02397 | 0.02397 | 0.02397 | 0.0 | 4.03 Comm | 0.017789 | 0.017789 | 0.017789 | 0.0 | 2.99 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.05192 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 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 : 351812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351812 -395.27479 -395.27479 -115.17354 -248.9827 53.63557 -150.17351 -395.27479 0 351900 -395.2751 -395.2751 -6.9386717 -7.0067751 -6.9980866 -6.8111534 -395.2751 0 352000 -395.2751 -395.2751 -0.034121369 -0.04673449 -0.05084122 -0.0047883987 -395.2751 0 352100 -395.2751 -395.2751 0.15200513 -0.036710572 0.20363001 0.28909595 -395.2751 0 352174 -395.2751 -395.2751 0.014739417 0.0060380765 0.027934677 0.010245498 -395.2751 0 Loop time of 0.446706 on 1 procs for 362 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 = -395.274790553 -395.275096168 -395.275096168 Force two-norm initial, final = 0.357208 4.5332e-05 Force max component initial, final = 0.298971 3.35305e-05 Final line search alpha, max atom move = 1 3.35305e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38095 | 0.38095 | 0.38095 | 0.0 | 85.28 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 2.87 Comm | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.90 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.09 Other | | 0.03949 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 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 : 352174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352174 -395.2883 -395.2883 -76.154877 -234.91086 56.810424 -50.364195 -395.2883 0 352200 -395.28837 -395.28837 -0.74303414 -2.7810964 -0.80655679 1.3585507 -395.28837 0 352300 -395.28838 -395.28838 0.28545987 0.099001866 0.60885408 0.14852366 -395.28838 0 352400 -395.28838 -395.28838 0.3474958 0.047126483 0.49064969 0.50471121 -395.28838 0 352500 -395.28838 -395.28838 0.091674986 -0.10140683 0.32196011 0.054471677 -395.28838 0 352600 -395.28838 -395.28838 0.066588778 0.042507897 0.084030612 0.073227825 -395.28838 0 352632 -395.28838 -395.28838 -0.00010857473 -0.00096924392 -0.00013420806 0.0007777278 -395.28838 0 Loop time of 0.538614 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.288303105 -395.288379951 -395.288379951 Force two-norm initial, final = 0.296684 4.62579e-06 Force max component initial, final = 0.282028 1.16389e-06 Final line search alpha, max atom move = 1 1.16389e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46619 | 0.46619 | 0.46619 | 0.0 | 86.55 Neigh | 0.0081363 | 0.0081363 | 0.0081363 | 0.0 | 1.51 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 2.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.04823 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 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 : 352632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352632 -395.2836 -395.2836 17.070474 -91.141735 67.609921 74.743237 -395.2836 0 352700 -395.28379 -395.28379 -0.35650641 -0.61310078 0.24722347 -0.70364191 -395.28379 0 352800 -395.28379 -395.28379 0.082878553 0.08535621 0.17297401 -0.0096945617 -395.28379 0 352900 -395.28379 -395.28379 -0.17872227 -0.21988294 -0.22869085 -0.087593033 -395.28379 0 353000 -395.28379 -395.28379 -0.0053003459 -0.0048998852 -0.0003388595 -0.010662293 -395.28379 0 353100 -395.28379 -395.28379 -0.030138108 -0.022735301 -0.057482494 -0.010196529 -395.28379 0 353200 -395.28379 -395.28379 -6.693096e-05 -0.00038276152 -0.00015427487 0.00033624351 -395.28379 0 353300 -395.28379 -395.28379 -5.8336304e-05 -0.00010447242 0.00043295893 -0.00050349542 -395.28379 0 353400 -395.28379 -395.28379 -5.221974e-07 -3.9363571e-07 -4.2612556e-07 -7.4683093e-07 -395.28379 0 353500 -395.28379 -395.28379 -2.1005706e-08 -3.2475276e-08 -2.4603529e-09 -2.808149e-08 -395.28379 0 353598 -395.28379 -395.28379 -5.0181861e-09 -3.6221238e-09 -4.6613497e-09 -6.771085e-09 -395.28379 0 Loop time of 1.13261 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.283598043 -395.283792119 -395.283792119 Force two-norm initial, final = 0.168664 1.15045e-11 Force max component initial, final = 0.109412 8.12797e-12 Final line search alpha, max atom move = 1 8.12797e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98457 | 0.98457 | 0.98457 | 0.0 | 86.93 Neigh | 0.010811 | 0.010811 | 0.010811 | 0.0 | 0.95 Comm | 0.032694 | 0.032694 | 0.032694 | 0.0 | 2.89 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.10 Other | | 0.1032 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 353598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353598 -395.2386 -395.2386 184.52764 110.43241 114.45022 328.70028 -395.2386 0 353600 -395.23868 -395.23868 -16.635126 7.7367557 5.8027637 -63.444897 -395.23868 0 353700 -395.23992 -395.23992 -16.281023 -15.367463 -19.203299 -14.272308 -395.23992 0 353800 -395.23992 -395.23992 0.1936249 0.16604598 0.25773941 0.1570893 -395.23992 0 353900 -395.23992 -395.23992 0.04661156 0.05430164 0.0093009282 0.076232111 -395.23992 0 354000 -395.23992 -395.23992 -0.0077661413 -0.10758831 0.20873573 -0.12444584 -395.23992 0 354100 -395.23992 -395.23992 0.0016313408 0.0023846943 8.7897452e-05 0.0024214306 -395.23992 0 354200 -395.23992 -395.23992 -0.00015804826 -0.00089642186 1.2010827e-05 0.00041026624 -395.23992 0 354300 -395.23992 -395.23992 1.0351237e-05 1.0608759e-05 1.0106971e-05 1.0337982e-05 -395.23992 0 354400 -395.23992 -395.23992 -2.8075592e-08 -9.5248446e-08 3.5122761e-08 -2.4101091e-08 -395.23992 0 354500 -395.23992 -395.23992 1.4498719e-09 -2.169558e-09 2.9716371e-10 6.22201e-09 -395.23992 0 354600 -395.23992 -395.23992 -8.5022243e-09 -1.2457867e-08 -9.3050731e-09 -3.743733e-09 -395.23992 0 354637 -395.23992 -395.23992 -1.9981134e-09 7.1898185e-09 4.3098378e-09 -1.7493997e-08 -395.23992 0 Loop time of 1.25835 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238603222 -395.239920199 -395.239920199 Force two-norm initial, final = 0.45055 2.39919e-11 Force max component initial, final = 0.394602 2.10014e-11 Final line search alpha, max atom move = 1 2.10014e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 84.75 Neigh | 0.037222 | 0.037222 | 0.037222 | 0.0 | 2.96 Comm | 0.038354 | 0.038354 | 0.038354 | 0.0 | 3.05 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.09 Other | | 0.1149 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23931 ave 23931 max 23931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23931 Ave neighs/atom = 206.302 Neighbor list builds = 68 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 : 354637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354637 -395.21341 -395.21341 63.159348 -18.196595 35.557524 172.11712 -395.21341 0 354700 -395.21394 -395.21394 2.3202174 8.1839245 1.8409246 -3.0641968 -395.21394 0 354800 -395.21395 -395.21395 -0.4234726 -0.29039546 -0.23729841 -0.74272392 -395.21395 0 354900 -395.21395 -395.21395 -0.29160134 -0.039301554 -0.24606813 -0.58943434 -395.21395 0 355000 -395.21395 -395.21395 -0.11487582 -0.090925081 -0.18230569 -0.07139669 -395.21395 0 355100 -395.21395 -395.21395 0.074058405 0.084279758 0.05923855 0.078656906 -395.21395 0 355200 -395.21395 -395.21395 0.018895708 0.01828489 0.01883343 0.019568805 -395.21395 0 355300 -395.21395 -395.21395 0.0013621231 -0.0013742962 0.0045062005 0.00095446507 -395.21395 0 355400 -395.21395 -395.21395 8.1351362e-06 -8.9314229e-05 -2.3921342e-06 0.00011611177 -395.21395 0 355500 -395.21395 -395.21395 -2.2025297e-07 -4.2730871e-06 -8.5607224e-07 4.4684004e-06 -395.21395 0 355600 -395.21395 -395.21395 9.5713124e-08 1.1992718e-07 1.3618913e-07 3.1023059e-08 -395.21395 0 355693 -395.21395 -395.21395 -3.7949317e-09 3.2672424e-09 -1.8249712e-09 -1.2827066e-08 -395.21395 0 Loop time of 1.30097 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.213406455 -395.213946852 -395.213946852 Force two-norm initial, final = 0.223959 1.61424e-11 Force max component initial, final = 0.206674 1.54014e-11 Final line search alpha, max atom move = 1 1.54014e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 85.67 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 1.98 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 2.98 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.09 Other | | 0.1204 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 46 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 : 355693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355693 -395.17349 -395.17349 87.174524 22.403911 -4.2634065 243.38307 -395.17349 0 355700 -395.17423 -395.17423 -21.458304 2.3309881 -6.2725822 -60.433319 -395.17423 0 355800 -395.17447 -395.17447 -0.46916815 -0.93238832 0.9663502 -1.4414663 -395.17447 0 355900 -395.17447 -395.17447 -0.43504378 0.6683401 -1.3234527 -0.65001875 -395.17447 0 356000 -395.17447 -395.17447 -0.0067256695 0.059674029 -0.061323547 -0.018527491 -395.17447 0 356027 -395.17447 -395.17447 0.020168662 0.019193187 0.0065240015 0.034788797 -395.17447 0 Loop time of 0.419155 on 1 procs for 334 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173493898 -395.174473239 -395.174473239 Force two-norm initial, final = 0.307285 6.67122e-05 Force max component initial, final = 0.292274 4.17728e-05 Final line search alpha, max atom move = 1 4.17728e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32747 | 0.32747 | 0.32747 | 0.0 | 78.13 Neigh | 0.043724 | 0.043724 | 0.043724 | 0.0 | 10.43 Comm | 0.013667 | 0.013667 | 0.013667 | 0.0 | 3.26 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.08 Other | | 0.03389 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 75 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 : 356027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356027 -395.1274 -395.1274 126.26128 85.399447 -38.786879 332.17126 -395.1274 0 356100 -395.12908 -395.12908 -3.031869 -1.478737 -5.9511373 -1.6657327 -395.12908 0 356200 -395.12911 -395.12911 -0.053258597 0.037668913 -0.16771018 -0.029734521 -395.12911 0 356300 -395.12911 -395.12911 0.017711688 0.01221382 0.01576421 0.025157034 -395.12911 0 356400 -395.12911 -395.12911 4.4820648e-06 0.00099775023 -0.00099962566 1.5321621e-05 -395.12911 0 356500 -395.12911 -395.12911 6.5707681e-08 -4.0823804e-08 1.5901153e-07 7.893532e-08 -395.12911 0 356573 -395.12911 -395.12911 1.6363554e-09 2.2357564e-10 1.7825961e-09 2.9028945e-09 -395.12911 0 Loop time of 0.637649 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127395977 -395.129110376 -395.129110376 Force two-norm initial, final = 0.430141 6.69613e-12 Force max component initial, final = 0.39895 3.48605e-12 Final line search alpha, max atom move = 1 3.48605e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53627 | 0.53627 | 0.53627 | 0.0 | 84.10 Neigh | 0.025125 | 0.025125 | 0.025125 | 0.0 | 3.94 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 3.04 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05618 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 356573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356573 -395.08184 -395.08184 93.524987 73.795958 -70.15868 276.93768 -395.08184 0 356600 -395.08284 -395.08284 33.581309 75.704935 20.648512 4.3904799 -395.08284 0 356700 -395.08292 -395.08292 -0.546164 0.093020935 -1.9055626 0.17404968 -395.08292 0 356800 -395.08292 -395.08292 -0.076481509 -0.17672117 -0.024069351 -0.028654008 -395.08292 0 356900 -395.08292 -395.08292 -0.0029937505 -0.006234041 -0.001947195 -0.00080001555 -395.08292 0 357000 -395.08292 -395.08292 -1.0722946e-06 -1.783825e-06 -6.7439603e-07 -7.5866268e-07 -395.08292 0 357100 -395.08292 -395.08292 5.9944129e-10 1.1015491e-09 -3.0525606e-09 3.7493353e-09 -395.08292 0 357151 -395.08292 -395.08292 -4.1372949e-10 -2.7858751e-10 -6.4879754e-10 -3.1380342e-10 -395.08292 0 Loop time of 0.679008 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081836001 -395.082923156 -395.082923156 Force two-norm initial, final = 0.36587 1.681e-12 Force max component initial, final = 0.332678 7.79646e-13 Final line search alpha, max atom move = 1 7.79646e-13 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 85.00 Neigh | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.12 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 2.98 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.09 Other | | 0.0598 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23922 ave 23922 max 23922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23922 Ave neighs/atom = 206.224 Neighbor list builds = 43 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 : 357151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357151 -395.03616 -395.03616 48.597189 35.084632 -88.406459 199.11339 -395.03616 0 357200 -395.03664 -395.03664 -3.405573 -2.4232644 -6.4411024 -1.3523521 -395.03664 0 357300 -395.03666 -395.03666 -0.091870358 -0.42860736 -0.052591416 0.20558771 -395.03666 0 357400 -395.03666 -395.03666 -0.0095435888 -0.045600004 -0.10932082 0.12629006 -395.03666 0 357500 -395.03666 -395.03666 -0.0066178442 0.066121706 -0.11172788 0.025752638 -395.03666 0 357600 -395.03666 -395.03666 -0.029239741 -0.12330125 -0.0030057332 0.038587762 -395.03666 0 357700 -395.03666 -395.03666 -0.1566949 -0.16875604 -0.18063554 -0.12069311 -395.03666 0 357800 -395.03666 -395.03666 -0.012244678 -0.0066299808 -0.014006327 -0.016097727 -395.03666 0 357900 -395.03666 -395.03666 -0.036701748 -0.027151706 -0.053381242 -0.029572295 -395.03666 0 358000 -395.03666 -395.03666 -1.7060371e-05 -8.2990501e-06 -2.819436e-05 -1.4687704e-05 -395.03666 0 358100 -395.03666 -395.03666 -7.1655168e-07 -7.8998863e-07 -6.1754352e-07 -7.4212288e-07 -395.03666 0 358176 -395.03666 -395.03666 2.8217439e-09 1.1672493e-09 -2.532791e-09 9.8307734e-09 -395.03666 0 Loop time of 1.24373 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036160004 -395.036657514 -395.036657514 Force two-norm initial, final = 0.271464 1.28197e-11 Force max component initial, final = 0.239224 1.18095e-11 Final line search alpha, max atom move = 1 1.18095e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 85.99 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 1.97 Comm | 0.036248 | 0.036248 | 0.036248 | 0.0 | 2.91 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.09 Other | | 0.1121 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 46 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 : 358176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358176 -394.99304 -394.99304 30.886965 12.051677 -86.600426 167.20964 -394.99304 0 358200 -394.9933 -394.9933 16.518752 17.703303 35.484291 -3.6313398 -394.9933 0 358300 -394.99333 -394.99333 -0.0019341694 -0.022139812 -0.051663385 0.068000689 -394.99333 0 358400 -394.99333 -394.99333 0.052631845 0.22564444 -0.071479656 0.0037307538 -394.99333 0 358500 -394.99333 -394.99333 0.02542958 0.072546437 -0.014212665 0.017954969 -394.99333 0 358600 -394.99333 -394.99333 0.00060686053 -0.0024070627 0.0061938216 -0.0019661773 -394.99333 0 358616 -394.99333 -394.99333 0.0027257155 0.0081754472 0.00010239042 -0.00010069115 -394.99333 0 Loop time of 0.551904 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99303582 -394.993331816 -394.993331816 Force two-norm initial, final = 0.230338 1.71184e-05 Force max component initial, final = 0.200909 9.82342e-06 Final line search alpha, max atom move = 1 9.82342e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45795 | 0.45795 | 0.45795 | 0.0 | 82.98 Neigh | 0.029022 | 0.029022 | 0.029022 | 0.0 | 5.26 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 3.04 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04755 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 48 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 : 358616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358616 -394.9572 -394.9572 38.795931 8.460632 -54.912314 162.83947 -394.9572 0 358700 -394.95742 -394.95742 -16.978279 -13.021215 -10.706946 -27.206675 -394.95742 0 358800 -394.95742 -394.95742 -0.10148785 0.15511827 -0.18017971 -0.27940212 -394.95742 0 358900 -394.95742 -394.95742 0.056884742 0.067718742 0.11026195 -0.0073264682 -394.95742 0 359000 -394.95743 -394.95743 0.00025076973 0.070638705 0.014395928 -0.084282324 -394.95743 0 359100 -394.95743 -394.95743 -0.00058034773 0.018169969 -0.013315691 -0.0065953215 -394.95743 0 359200 -394.95743 -394.95743 0.0066597934 0.011826506 -0.00050919476 0.0086620692 -394.95743 0 359300 -394.95743 -394.95743 6.5876169e-05 -2.3779862e-05 0.00011824048 0.00010316789 -394.95743 0 359400 -394.95743 -394.95743 3.5752789e-08 -3.079938e-08 -7.914189e-07 9.2947664e-07 -394.95743 0 359459 -394.95743 -394.95743 -1.7919525e-08 -3.4806179e-08 -2.5085648e-08 6.1332538e-09 -394.95743 0 Loop time of 1.01022 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957195438 -394.957425014 -394.957425014 Force two-norm initial, final = 0.209084 5.52267e-11 Force max component initial, final = 0.19567 4.1826e-11 Final line search alpha, max atom move = 1 4.1826e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86977 | 0.86977 | 0.86977 | 0.0 | 86.10 Neigh | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.17 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 2.85 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.09 Other | | 0.08861 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359459 -394.93311 -394.93311 57.388553 18.657466 -10.008726 163.51692 -394.93311 0 359500 -394.93329 -394.93329 -2.1877325 -6.3613268 0.34284715 -0.54471783 -394.93329 0 359600 -394.9333 -394.9333 -1.7873097 1.8035646 -3.5416853 -3.6238083 -394.9333 0 359700 -394.9333 -394.9333 -0.48059978 -0.66593059 -0.61605316 -0.15981559 -394.9333 0 359800 -394.9333 -394.9333 -0.021574524 0.026629359 -0.059685386 -0.031667544 -394.9333 0 359900 -394.9333 -394.9333 0.0023387011 -0.015535245 0.0039981256 0.018553223 -394.9333 0 360000 -394.9333 -394.9333 0.0070215242 0.0050243069 0.0094735837 0.0065666821 -394.9333 0 360100 -394.9333 -394.9333 0.00075110637 -0.002771304 -0.00067380091 0.005698424 -394.9333 0 360200 -394.9333 -394.9333 9.7457557e-06 -0.00014886507 0.0006259706 -0.00044786827 -394.9333 0 360300 -394.9333 -394.9333 8.2777588e-07 1.1537316e-06 5.5708936e-07 7.7250672e-07 -394.9333 0 360400 -394.9333 -394.9333 2.5815475e-09 2.085012e-09 1.6636039e-09 3.9960267e-09 -394.9333 0 360500 -394.9333 -394.9333 -5.2931787e-09 -8.9192063e-09 4.1541353e-09 -1.1114465e-08 -394.9333 0 360509 -394.9333 -394.9333 5.2877148e-10 -9.7794348e-10 1.1158032e-09 1.4484547e-09 -394.9333 0 Loop time of 1.30112 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933114918 -394.933303283 -394.933303283 Force two-norm initial, final = 0.199595 3.75642e-12 Force max component initial, final = 0.196499 1.74048e-12 Final line search alpha, max atom move = 1 1.74048e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 86.45 Neigh | 0.020988 | 0.020988 | 0.020988 | 0.0 | 1.61 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 2.86 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.09 Other | | 0.1165 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 36 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 : 360509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360509 -394.92341 -394.92341 69.137772 25.335079 32.25385 149.82439 -394.92341 0 360600 -394.92353 -394.92353 -0.68649878 -0.62041171 -0.75011584 -0.68896878 -394.92353 0 360700 -394.92353 -394.92353 0.0039965577 0.0010947539 0.022544174 -0.011649255 -394.92353 0 360800 -394.92353 -394.92353 0.0017566526 0.00134837 0.0011702735 0.0027513142 -394.92353 0 360805 -394.92353 -394.92353 -0.017638831 -0.015487293 -0.02047458 -0.01695462 -394.92353 0 Loop time of 0.408147 on 1 procs for 296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.923406018 -394.923533757 -394.923533757 Force two-norm initial, final = 0.187491 3.71069e-05 Force max component initial, final = 0.180063 2.46103e-05 Final line search alpha, max atom move = 1 2.46103e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3258 | 0.3258 | 0.3258 | 0.0 | 79.82 Neigh | 0.034594 | 0.034594 | 0.034594 | 0.0 | 8.48 Comm | 0.01297 | 0.01297 | 0.01297 | 0.0 | 3.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.09 Other | | 0.03434 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 Neighbor list builds = 60 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 : 360805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360805 -394.92798 -394.92798 66.596535 15.623414 71.958414 112.20778 -394.92798 0 360900 -394.92805 -394.92805 0.069508107 0.011234159 0.22487389 -0.02758373 -394.92805 0 361000 -394.92805 -394.92805 0.13910792 0.13940198 0.24430952 0.033612259 -394.92805 0 361100 -394.92805 -394.92805 -0.014445752 -0.013094332 -0.0072307094 -0.023012214 -394.92805 0 361200 -394.92805 -394.92805 0.00131417 0.0013307409 0.0013723969 0.0012393722 -394.92805 0 361295 -394.92805 -394.92805 -2.2814819e-09 1.7426512e-08 -1.8169818e-08 -6.1011398e-09 -394.92805 0 Loop time of 0.608585 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927978984 -394.928048702 -394.928048702 Force two-norm initial, final = 0.162186 1.54093e-10 Force max component initial, final = 0.134869 3.82619e-11 Final line search alpha, max atom move = 1 3.82619e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52431 | 0.52431 | 0.52431 | 0.0 | 86.15 Neigh | 0.012775 | 0.012775 | 0.012775 | 0.0 | 2.10 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 2.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.08 Other | | 0.05339 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23897 ave 23897 max 23897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23897 Ave neighs/atom = 206.009 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361295 -394.94425 -394.94425 50.636274 -9.6656532 105.37332 56.201152 -394.94425 0 361300 -394.94427 -394.94427 45.22538 -33.552414 106.79593 62.432623 -394.94427 0 361400 -394.94431 -394.94431 -1.2877485 -0.61218714 -1.6698208 -1.5812376 -394.94431 0 361500 -394.94431 -394.94431 -0.73340141 -0.91590483 -0.38996484 -0.89433456 -394.94431 0 361600 -394.94431 -394.94431 -0.5717593 -0.49569422 -0.92668013 -0.29290356 -394.94431 0 361700 -394.94432 -394.94432 0.017518989 -0.028028192 -0.0079368375 0.088521996 -394.94432 0 361800 -394.94432 -394.94432 0.043062557 0.044164447 0.043751175 0.041272048 -394.94432 0 361900 -394.94432 -394.94432 -0.001056909 -0.003795963 -0.0022259808 0.0028512167 -394.94432 0 362000 -394.94432 -394.94432 -0.01564226 -0.014176554 -0.017029114 -0.015721114 -394.94432 0 362100 -394.94432 -394.94432 -6.9731138e-06 2.3227502e-05 -0.00013776148 9.3614637e-05 -394.94432 0 362120 -394.94432 -394.94432 -7.8030022e-08 -1.6462775e-06 -1.3298326e-06 2.74202e-06 -394.94432 0 Loop time of 1.02484 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944248589 -394.944315105 -394.944315105 Force two-norm initial, final = 0.146234 3.80935e-08 Force max component initial, final = 0.126666 8.60042e-09 Final line search alpha, max atom move = 1 8.60042e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89984 | 0.89984 | 0.89984 | 0.0 | 87.80 Neigh | 0.0027187 | 0.0027187 | 0.0027187 | 0.0 | 0.27 Comm | 0.028612 | 0.028612 | 0.028612 | 0.0 | 2.79 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.09252 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23877 ave 23877 max 23877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23877 Ave neighs/atom = 205.836 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 : 362120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362120 -394.96842 -394.96842 17.423512 -44.121796 112.66085 -16.268515 -394.96842 0 362200 -394.96859 -394.96859 -1.6856493 -1.0555714 -0.12386153 -3.8775149 -394.96859 0 362300 -394.96859 -394.96859 0.67189445 0.73253764 0.78969825 0.49344746 -394.96859 0 362400 -394.96859 -394.96859 0.069171975 0.089186728 -0.33949691 0.45782611 -394.96859 0 362500 -394.96859 -394.96859 -0.066717441 -0.086552288 -0.05212085 -0.061479186 -394.96859 0 362600 -394.96859 -394.96859 -2.5950914e-05 2.7213515e-05 2.0366815e-05 -0.00012543307 -394.96859 0 362700 -394.96859 -394.96859 -1.5627446e-05 -1.2074569e-05 -1.5043933e-05 -1.9763834e-05 -394.96859 0 362800 -394.96859 -394.96859 -2.500914e-07 -1.3171635e-06 2.6134653e-08 5.4075465e-07 -394.96859 0 362900 -394.96859 -394.96859 3.6286273e-09 4.6742991e-08 -4.2659341e-08 6.802232e-09 -394.96859 0 363000 -394.96859 -394.96859 -3.125174e-09 -4.9128073e-09 2.817132e-09 -7.2798468e-09 -394.96859 0 363014 -394.96859 -394.96859 1.2094948e-09 3.3711601e-09 8.7390674e-10 -6.1658252e-10 -394.96859 0 Loop time of 1.07232 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.968416268 -394.968591967 -394.968591967 Force two-norm initial, final = 0.152282 5.22006e-12 Force max component initial, final = 0.135433 4.05304e-12 Final line search alpha, max atom move = 1 4.05304e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93685 | 0.93685 | 0.93685 | 0.0 | 87.37 Neigh | 0.0098245 | 0.0098245 | 0.0098245 | 0.0 | 0.92 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 2.82 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.03 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.09 Other | | 0.0942 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 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 : 363014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363014 -394.997 -394.997 -29.313279 -75.358743 95.263241 -107.84433 -394.997 0 363100 -394.99751 -394.99751 4.9075571 3.4991676 6.4596822 4.7638215 -394.99751 0 363200 -394.99752 -394.99752 -2.3611363 -4.3690858 -0.64929848 -2.0650247 -394.99752 0 363300 -394.99752 -394.99752 -0.48330773 -0.74160749 -0.61369523 -0.094620462 -394.99752 0 363400 -394.99752 -394.99752 0.024759029 0.15311136 0.13110499 -0.20993926 -394.99752 0 363500 -394.99752 -394.99752 -0.0033969223 0.010171601 -0.0028941785 -0.017468189 -394.99752 0 363600 -394.99752 -394.99752 -0.0010889564 0.00034457142 -0.0015329885 -0.0020784522 -394.99752 0 363700 -394.99752 -394.99752 -0.00028392312 -0.000154067 -0.00036470267 -0.00033299968 -394.99752 0 363709 -394.99752 -394.99752 8.7681044e-05 0.00013603809 5.2786441e-05 7.4218604e-05 -394.99752 0 Loop time of 0.861339 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.996999709 -394.997520793 -394.997520793 Force two-norm initial, final = 0.205061 2.01607e-07 Force max component initial, final = 0.129642 1.63539e-07 Final line search alpha, max atom move = 1 1.63539e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74846 | 0.74846 | 0.74846 | 0.0 | 86.90 Neigh | 0.011593 | 0.011593 | 0.011593 | 0.0 | 1.35 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.82 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.09 Other | | 0.07609 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 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 : 363709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363709 -395.02841 -395.02841 -95.011935 -108.45186 57.847885 -234.43183 -395.02841 0 363800 -395.02989 -395.02989 -3.5357307 -8.6164802 9.5739658 -11.564678 -395.02989 0 363900 -395.02992 -395.02992 -0.23923131 0.029585323 -1.281475 0.53419569 -395.02992 0 364000 -395.02992 -395.02992 0.076807151 0.11455469 0.13795128 -0.022084518 -395.02992 0 364100 -395.02992 -395.02992 0.10860447 -0.1222991 -0.13179938 0.57991188 -395.02992 0 364200 -395.02992 -395.02992 0.13162612 0.51299443 -0.044995392 -0.07312069 -395.02992 0 364300 -395.02992 -395.02992 0.027605949 0.082163733 0.06047606 -0.059821945 -395.02992 0 364400 -395.02992 -395.02992 0.077315726 0.13744331 0.061674785 0.032829082 -395.02992 0 364500 -395.02992 -395.02992 -2.6548319e-07 -2.4180532e-05 4.838787e-06 1.8545295e-05 -395.02992 0 364600 -395.02992 -395.02992 -1.716781e-09 -5.0064974e-09 -8.7370903e-10 7.2986332e-10 -395.02992 0 364700 -395.02992 -395.02992 -7.6953622e-09 -1.530127e-08 -5.2824787e-09 -2.5023373e-09 -395.02992 0 364707 -395.02992 -395.02992 4.4175022e-09 6.1667591e-09 3.098104e-09 3.9876435e-09 -395.02992 0 Loop time of 1.2405 on 1 procs for 998 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.028414558 -395.029918752 -395.029918752 Force two-norm initial, final = 0.332608 1.0692e-11 Force max component initial, final = 0.281789 7.4115e-12 Final line search alpha, max atom move = 1 7.4115e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 85.04 Neigh | 0.044195 | 0.044195 | 0.044195 | 0.0 | 3.56 Comm | 0.035775 | 0.035775 | 0.035775 | 0.0 | 2.88 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.09 Other | | 0.1043 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 86 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 : 364707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364707 -395.06327 -395.06327 -119.43053 -83.814251 10.573498 -285.05083 -395.06327 0 364800 -395.06494 -395.06494 -26.580522 -42.565709 -12.163367 -25.012491 -395.06494 0 364900 -395.06498 -395.06498 0.12423544 0.6462759 -1.4177686 1.1441991 -395.06498 0 365000 -395.06498 -395.06498 0.79153877 0.65613589 0.8534794 0.86500102 -395.06498 0 365100 -395.06498 -395.06498 -0.0086558627 -0.010254598 -0.0084766534 -0.0072363363 -395.06498 0 365200 -395.06498 -395.06498 -0.00036517661 0.0016036125 0.00050291045 -0.0032020528 -395.06498 0 365300 -395.06498 -395.06498 2.2336841e-05 2.2110463e-05 2.4260763e-05 2.0639298e-05 -395.06498 0 365400 -395.06498 -395.06498 4.0324587e-09 -8.2779544e-08 3.0331982e-08 6.4544938e-08 -395.06498 0 365500 -395.06498 -395.06498 -4.9247519e-08 -8.6992039e-08 -2.1268306e-08 -3.948221e-08 -395.06498 0 365600 -395.06498 -395.06498 -1.3150852e-09 -2.5435952e-09 -2.5894491e-09 1.1877887e-09 -395.06498 0 365618 -395.06498 -395.06498 1.2908067e-09 -4.08839e-11 -4.7300917e-10 4.3863131e-09 -395.06498 0 Loop time of 1.1665 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063273448 -395.064976084 -395.064976084 Force two-norm initial, final = 0.372749 5.48905e-12 Force max component initial, final = 0.34255 5.27168e-12 Final line search alpha, max atom move = 1 5.27168e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98043 | 0.98043 | 0.98043 | 0.0 | 84.05 Neigh | 0.051406 | 0.051406 | 0.051406 | 0.0 | 4.41 Comm | 0.034445 | 0.034445 | 0.034445 | 0.0 | 2.95 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.08 Other | | 0.09906 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 365618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365618 -395.09474 -395.09474 -83.901511 -5.6419408 -35.193546 -210.86905 -395.09474 0 365700 -395.09554 -395.09554 7.4089078 9.0936152 6.0758676 7.0572407 -395.09554 0 365800 -395.09555 -395.09555 0.018110738 -0.28846144 0.14917731 0.19361635 -395.09555 0 365900 -395.09555 -395.09555 -0.0014035901 -0.00019899812 -0.011448409 0.0074366364 -395.09555 0 365968 -395.09555 -395.09555 -0.00018072269 0.00031509661 -0.00024184809 -0.0006154166 -395.09555 0 Loop time of 0.436706 on 1 procs for 350 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094737283 -395.095551527 -395.095551527 Force two-norm initial, final = 0.267813 1.29177e-06 Force max component initial, final = 0.25334 7.39431e-07 Final line search alpha, max atom move = 1 7.39431e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36524 | 0.36524 | 0.36524 | 0.0 | 83.63 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 5.11 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 2.93 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.08 Other | | 0.03593 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23926 ave 23926 max 23926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23926 Ave neighs/atom = 206.259 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 : 365968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365968 -395.11548 -395.11548 -49.900748 76.51416 -69.53136 -156.68504 -395.11548 0 366000 -395.11587 -395.11587 -11.012879 -15.465209 -16.370166 -1.2032616 -395.11587 0 366100 -395.11592 -395.11592 -0.2971737 -0.18366189 -0.26019643 -0.44766277 -395.11592 0 366200 -395.11592 -395.11592 -0.20485352 -0.14865371 -0.31120957 -0.15469727 -395.11592 0 366300 -395.11592 -395.11592 0.0015087132 0.0024628396 -0.00095350678 0.0030168068 -395.11592 0 366400 -395.11592 -395.11592 -2.0135213e-07 -2.6881691e-06 4.140906e-07 1.6700221e-06 -395.11592 0 366500 -395.11592 -395.11592 -1.9732652e-08 -2.2280483e-08 -1.5318643e-09 -3.5385609e-08 -395.11592 0 366600 -395.11592 -395.11592 -3.1661895e-09 5.5973144e-10 -2.1967353e-09 -7.8615646e-09 -395.11592 0 366670 -395.11592 -395.11592 -5.523787e-10 -1.0329281e-10 -6.4749081e-10 -9.0635247e-10 -395.11592 0 Loop time of 0.903539 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115476863 -395.115920172 -395.115920172 Force two-norm initial, final = 0.2316 1.63622e-12 Force max component initial, final = 0.188211 1.08882e-12 Final line search alpha, max atom move = 1 1.08882e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75683 | 0.75683 | 0.75683 | 0.0 | 83.76 Neigh | 0.04222 | 0.04222 | 0.04222 | 0.0 | 4.67 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 2.97 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.08 Other | | 0.07678 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366670 -395.12409 -395.12409 20.348233 217.63172 -74.840184 -81.746831 -395.12409 0 366700 -395.12424 -395.12424 -1.1151584 0.10386417 -1.8589073 -1.5904322 -395.12424 0 366800 -395.12426 -395.12426 0.55645199 0.21702178 0.62476505 0.82756914 -395.12426 0 366900 -395.12426 -395.12426 0.78117469 1.5406829 0.15122902 0.65161211 -395.12426 0 367000 -395.12426 -395.12426 0.12021765 0.090825068 0.21173945 0.058088426 -395.12426 0 367100 -395.12426 -395.12426 -0.22924352 -0.31627807 -0.37284366 0.0013911589 -395.12426 0 367200 -395.12426 -395.12426 -0.0030816051 -0.012840492 0.0039899168 -0.00039424009 -395.12426 0 367284 -395.12426 -395.12426 -0.00075719454 0.010711485 -0.0034463561 -0.0095367123 -395.12426 0 Loop time of 0.787203 on 1 procs for 614 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124091551 -395.124258645 -395.124258645 Force two-norm initial, final = 0.294367 1.80916e-05 Force max component initial, final = 0.261391 1.28608e-05 Final line search alpha, max atom move = 1 1.28608e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67988 | 0.67988 | 0.67988 | 0.0 | 86.37 Neigh | 0.015422 | 0.015422 | 0.015422 | 0.0 | 1.96 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 2.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.06884 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367284 -395.12201 -395.12201 58.9429 256.41562 -70.348874 -9.2380487 -395.12201 0 367300 -395.12208 -395.12208 1.8607584 3.0211392 1.2773892 1.2837467 -395.12208 0 367400 -395.12208 -395.12208 -0.0048302901 0.11092388 -0.062145214 -0.063269534 -395.12208 0 367500 -395.12208 -395.12208 0.016170526 0.04109177 0.0026244692 0.0047953384 -395.12208 0 367600 -395.12208 -395.12208 0.00061132786 0.00017139789 0.00044328211 0.0012193036 -395.12208 0 367700 -395.12208 -395.12208 -2.1281516e-07 5.3370746e-06 7.1753341e-06 -1.3150854e-05 -395.12208 0 367800 -395.12208 -395.12208 4.9149e-10 -3.4828678e-08 3.2574589e-08 3.7285596e-09 -395.12208 0 367804 -395.12208 -395.12208 -1.2748007e-09 -3.5790511e-09 -2.4126557e-09 2.1673047e-09 -395.12208 0 Loop time of 0.657714 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122010655 -395.12208405 -395.12208405 Force two-norm initial, final = 0.319681 2.80279e-11 Force max component initial, final = 0.307971 6.87057e-12 Final line search alpha, max atom move = 1 6.87057e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57701 | 0.57701 | 0.57701 | 0.0 | 87.73 Neigh | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 0.48 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 2.78 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.05858 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367804 -395.11287 -395.11287 59.670698 195.28921 -68.577146 52.300033 -395.11287 0 367900 -395.11304 -395.11304 0.078797375 0.313449 -0.23972251 0.16266563 -395.11304 0 368000 -395.11304 -395.11304 0.20415807 0.20142533 0.13427431 0.27677459 -395.11304 0 368100 -395.11304 -395.11304 0.12814468 0.16835918 0.048561408 0.16751345 -395.11304 0 368200 -395.11304 -395.11304 0.074832367 0.086871118 0.07148042 0.066145563 -395.11304 0 368300 -395.11304 -395.11304 -0.0012940305 0.0018030052 0.001843635 -0.0075287318 -395.11304 0 368400 -395.11304 -395.11304 9.9280347e-05 -1.0168544e-05 0.00044448241 -0.00013647283 -395.11304 0 368500 -395.11304 -395.11304 4.1619447e-07 7.2433617e-08 -8.7305555e-07 2.0492053e-06 -395.11304 0 368600 -395.11304 -395.11304 3.7949641e-09 1.9773921e-08 1.9595733e-09 -1.0348602e-08 -395.11304 0 368659 -395.11304 -395.11304 -1.4549578e-09 -9.5288772e-09 3.9184714e-09 1.2455323e-09 -395.11304 0 Loop time of 1.07668 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112874687 -395.113042064 -395.113042064 Force two-norm initial, final = 0.258462 1.34186e-11 Force max component initial, final = 0.234573 1.1444e-11 Final line search alpha, max atom move = 1 1.1444e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94098 | 0.94098 | 0.94098 | 0.0 | 87.40 Neigh | 0.0086455 | 0.0086455 | 0.0086455 | 0.0 | 0.80 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.09 Other | | 0.09571 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368659 -395.099 -395.099 48.488012 108.46156 -63.956608 100.95908 -395.099 0 368700 -395.09935 -395.09935 -4.4756348 1.9338261 -8.9619217 -6.3988089 -395.09935 0 368800 -395.09936 -395.09936 0.051878849 -0.017526567 0.24363517 -0.07047206 -395.09936 0 368900 -395.09936 -395.09936 -0.10062959 -0.19025698 -0.032462593 -0.079169196 -395.09936 0 369000 -395.09936 -395.09936 6.4949223e-05 5.8183413e-05 7.0587147e-05 6.607711e-05 -395.09936 0 369100 -395.09936 -395.09936 6.1054328e-08 8.2231444e-08 3.6894686e-08 6.4036854e-08 -395.09936 0 369191 -395.09936 -395.09936 -9.1315245e-10 -7.8381975e-09 -3.9093552e-09 9.0080954e-09 -395.09936 0 Loop time of 0.689775 on 1 procs for 532 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098997035 -395.099363044 -395.099363044 Force two-norm initial, final = 0.201185 1.67621e-11 Force max component initial, final = 0.130294 1.08213e-11 Final line search alpha, max atom move = 1 1.08213e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58887 | 0.58887 | 0.58887 | 0.0 | 85.37 Neigh | 0.017112 | 0.017112 | 0.017112 | 0.0 | 2.48 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 2.74 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.04 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.06403 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 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 : 369191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369191 -395.07906 -395.07906 18.753627 -5.2896509 -57.005582 118.55611 -395.07906 0 369200 -395.07943 -395.07943 9.705224 -51.876037 38.278396 42.713313 -395.07943 0 369300 -395.07953 -395.07953 -0.26728939 -0.26597062 -0.31730704 -0.21859051 -395.07953 0 369400 -395.07953 -395.07953 0.10365608 0.11364267 0.056738381 0.14058717 -395.07953 0 369500 -395.07953 -395.07953 0.00070648241 0.00061929565 0.00034519487 0.0011549567 -395.07953 0 369600 -395.07953 -395.07953 -6.3172161e-08 -4.8580539e-07 -8.6063211e-07 1.156921e-06 -395.07953 0 369700 -395.07953 -395.07953 5.7512384e-09 -9.2168415e-09 5.7387674e-08 -3.0917117e-08 -395.07953 0 369767 -395.07953 -395.07953 -1.559155e-09 -1.4607125e-09 -1.6105263e-09 -1.6062263e-09 -395.07953 0 Loop time of 0.610753 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079058361 -395.079532823 -395.079532823 Force two-norm initial, final = 0.171289 6.80722e-12 Force max component initial, final = 0.142437 1.93517e-12 Final line search alpha, max atom move = 1 1.93517e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53259 | 0.53259 | 0.53259 | 0.0 | 87.20 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 2.12 Comm | 0.016769 | 0.016769 | 0.016769 | 0.0 | 2.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.08 Other | | 0.0478 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 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 : 369767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369767 -395.04927 -395.04927 -39.865236 -169.47581 -58.112668 107.99277 -395.04927 0 369800 -395.04974 -395.04974 -16.039156 -28.586993 -4.5550965 -14.975377 -395.04974 0 369900 -395.04975 -395.04975 0.75743998 0.51488849 1.0379475 0.71948397 -395.04975 0 370000 -395.04975 -395.04975 0.36364196 0.65878045 0.015239784 0.41690564 -395.04975 0 370100 -395.04975 -395.04975 0.48335366 0.42224669 0.40703097 0.62078332 -395.04975 0 370200 -395.04975 -395.04975 -0.036950298 -0.0060309337 -0.059458201 -0.045361758 -395.04975 0 370300 -395.04975 -395.04975 -0.0084904237 -0.0075806278 -0.01042404 -0.0074666032 -395.04975 0 370400 -395.04975 -395.04975 -0.0077917733 -0.0093665254 -0.0082181495 -0.005790645 -395.04975 0 370500 -395.04975 -395.04975 -0.0086768067 -0.0092098882 -0.0062756843 -0.010544848 -395.04975 0 370600 -395.04975 -395.04975 -4.2021006e-07 -5.554248e-07 -3.8415945e-07 -3.2104591e-07 -395.04975 0 370700 -395.04975 -395.04975 -1.0287927e-08 -2.902634e-08 9.0703196e-09 -1.0907762e-08 -395.04975 0 370800 -395.04975 -395.04975 -4.94336e-10 -1.8411939e-09 3.0369742e-10 5.4488512e-11 -395.04975 0 370804 -395.04975 -395.04975 -1.2959452e-10 -9.684443e-10 -1.7650837e-10 7.5616911e-10 -395.04975 0 Loop time of 1.09953 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049273982 -395.04975086 -395.04975086 Force two-norm initial, final = 0.26033 2.46237e-12 Force max component initial, final = 0.203626 1.16384e-12 Final line search alpha, max atom move = 1 1.16384e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96821 | 0.96821 | 0.96821 | 0.0 | 88.06 Neigh | 0.011685 | 0.011685 | 0.011685 | 0.0 | 1.06 Comm | 0.029715 | 0.029715 | 0.029715 | 0.0 | 2.70 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.08875 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 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 : 370804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370804 -395.00775 -395.00775 -47.111738 -239.7802 -55.34297 153.78796 -395.00775 0 370900 -395.00857 -395.00857 1.9307413 2.0503888 1.6185365 2.1232987 -395.00857 0 371000 -395.00857 -395.00857 -1.3602864 -1.5911448 -0.77300203 -1.7167124 -395.00857 0 371100 -395.00857 -395.00857 -0.31630411 -0.32881042 -0.66797585 0.047873917 -395.00857 0 371200 -395.00857 -395.00857 -0.37987605 -0.33087647 -0.49062562 -0.31812605 -395.00857 0 371300 -395.00857 -395.00857 0.14434583 0.10767396 0.16970973 0.15565378 -395.00857 0 371400 -395.00857 -395.00857 -0.03981447 -0.052177056 -0.038255868 -0.029010486 -395.00857 0 371500 -395.00857 -395.00857 0.036792222 0.038064596 0.032549881 0.03976219 -395.00857 0 371600 -395.00857 -395.00857 0.00040788615 0.00041818042 0.00037937276 0.00042610528 -395.00857 0 371700 -395.00857 -395.00857 1.6528569e-08 3.6308315e-07 -2.0094264e-07 -1.1255481e-07 -395.00857 0 371800 -395.00857 -395.00857 -4.6577635e-08 -6.733701e-08 -3.6308519e-08 -3.6087377e-08 -395.00857 0 371873 -395.00857 -395.00857 -5.9709304e-09 -1.7389552e-08 1.4932032e-09 -2.0164421e-09 -395.00857 0 Loop time of 1.15224 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.007754261 -395.008574296 -395.008574296 Force two-norm initial, final = 0.35914 2.1287e-11 Force max component initial, final = 0.28809 2.08998e-11 Final line search alpha, max atom move = 1 2.08998e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 87.23 Neigh | 0.020055 | 0.020055 | 0.020055 | 0.0 | 1.74 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 2.78 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.08 Other | | 0.09394 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 43 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 : 371873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371873 -394.95926 -394.95926 50.25132 -118.1671 -32.501647 301.42271 -394.95926 0 371900 -394.96131 -394.96131 -62.253863 -58.228363 -71.084858 -57.448369 -394.96131 0 372000 -394.96146 -394.96146 0.52903803 -0.46950871 -3.1971633 5.2537861 -394.96146 0 372100 -394.96147 -394.96147 0.10459408 -0.74147526 -0.25889013 1.3141476 -394.96147 0 372200 -394.96147 -394.96147 -0.13591683 0.073590588 0.2337019 -0.71504299 -394.96147 0 372300 -394.96147 -394.96147 0.062979054 -0.16337961 0.087372324 0.26494445 -394.96147 0 372400 -394.96147 -394.96147 0.034420737 0.017104566 0.13119827 -0.045040627 -394.96147 0 372500 -394.96147 -394.96147 -0.033765116 0.12001341 -0.14060686 -0.080701899 -394.96147 0 372600 -394.96147 -394.96147 -0.056601031 -0.051645382 -0.059435263 -0.058722448 -394.96147 0 372700 -394.96147 -394.96147 -0.0044050577 -0.0018882207 -0.0068267423 -0.0045002102 -394.96147 0 372800 -394.96147 -394.96147 -3.1961259e-05 0.00038431437 -0.00044933312 -3.0865027e-05 -394.96147 0 372900 -394.96147 -394.96147 -0.0005010795 -0.00033333435 -0.00054680526 -0.00062309888 -394.96147 0 373000 -394.96147 -394.96147 2.7448204e-08 1.9973725e-07 2.3478706e-08 -1.4087135e-07 -394.96147 0 373100 -394.96147 -394.96147 1.5179314e-08 2.4972065e-08 8.5457352e-09 1.2020143e-08 -394.96147 0 373175 -394.96147 -394.96147 -1.6775799e-09 -8.5916944e-10 -2.4889212e-09 -1.6846491e-09 -394.96147 0 Loop time of 1.41811 on 1 procs for 1302 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.959256758 -394.961470748 -394.961470748 Force two-norm initial, final = 0.413451 4.9621e-12 Force max component initial, final = 0.362145 2.99071e-12 Final line search alpha, max atom move = 1 2.99071e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 86.47 Neigh | 0.036147 | 0.036147 | 0.036147 | 0.0 | 2.55 Comm | 0.039648 | 0.039648 | 0.039648 | 0.0 | 2.80 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.08 Other | | 0.1147 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373175 -394.91379 -394.91379 113.05207 -16.939794 -15.402408 371.4984 -394.91379 0 373200 -394.91642 -394.91642 -11.199767 -8.9704069 -14.426012 -10.202882 -394.91642 0 373300 -394.91663 -394.91663 -1.0162594 -0.16069811 -1.6136377 -1.2744424 -394.91663 0 373400 -394.91663 -394.91663 0.062062897 0.09046171 0.095717194 9.787512e-06 -394.91663 0 373500 -394.91663 -394.91663 0.093315896 0.09286377 0.093677547 0.093406371 -394.91663 0 373600 -394.91663 -394.91663 0.00031089795 0.0030916574 0.0016263589 -0.0037853224 -394.91663 0 373700 -394.91663 -394.91663 4.9741053e-07 -8.8424071e-06 8.927702e-06 1.4069366e-06 -394.91663 0 373798 -394.91663 -394.91663 1.9069705e-08 -1.14332e-07 -2.1588408e-08 1.9312952e-07 -394.91663 0 Loop time of 0.689675 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913787767 -394.916634536 -394.916634536 Force two-norm initial, final = 0.472843 2.88867e-10 Force max component initial, final = 0.446409 2.32044e-10 Final line search alpha, max atom move = 1 2.32044e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58428 | 0.58428 | 0.58428 | 0.0 | 84.72 Neigh | 0.031073 | 0.031073 | 0.031073 | 0.0 | 4.51 Comm | 0.019695 | 0.019695 | 0.019695 | 0.0 | 2.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.05392 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 64 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 : 373798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373798 -394.87272 -394.87272 101.0571 -4.7855896 -17.880859 325.83776 -394.87272 0 373800 -394.87283 -394.87283 -16.806285 5.4080711 8.6296743 -64.4566 -394.87283 0 373900 -394.87473 -394.87473 3.5043705 2.4569327 3.8733573 4.1828216 -394.87473 0 374000 -394.87475 -394.87475 0.62325941 0.69114955 0.1716509 1.0069778 -394.87475 0 374100 -394.87475 -394.87475 0.063356652 0.6108559 -0.51376514 0.092979196 -394.87475 0 374200 -394.87475 -394.87475 0.1598894 0.17039276 0.28634127 0.022934178 -394.87475 0 374300 -394.87475 -394.87475 -3.1766121e-05 -2.713828e-05 7.6144948e-05 -0.00014430503 -394.87475 0 374400 -394.87475 -394.87475 1.9503156e-05 2.4782143e-05 8.2715733e-06 2.5455753e-05 -394.87475 0 374479 -394.87475 -394.87475 -1.0906662e-07 -1.0228158e-07 -2.3461275e-07 9.6944894e-09 -394.87475 0 Loop time of 0.789053 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872723346 -394.874753134 -394.874753134 Force two-norm initial, final = 0.413437 5.93528e-10 Force max component initial, final = 0.391636 2.82052e-10 Final line search alpha, max atom move = 1 2.82052e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65772 | 0.65772 | 0.65772 | 0.0 | 83.36 Neigh | 0.045933 | 0.045933 | 0.045933 | 0.0 | 5.82 Comm | 0.023061 | 0.023061 | 0.023061 | 0.0 | 2.92 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.08 Other | | 0.06155 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374479 -394.83406 -394.83406 102.5069 7.7646948 -17.439093 317.19509 -394.83406 0 374500 -394.83557 -394.83557 32.497818 41.906221 41.272316 14.314917 -394.83557 0 374600 -394.83576 -394.83576 -3.102375 -9.1364493 -1.312602 1.1419263 -394.83576 0 374700 -394.83576 -394.83576 -2.0394568 -2.6770329 -2.3008891 -1.1404485 -394.83576 0 374800 -394.83576 -394.83576 -0.18620695 0.037327123 -0.11395798 -0.48198999 -394.83576 0 374900 -394.83576 -394.83576 0.00021414295 -7.7166901e-05 0.036512128 -0.035792533 -394.83576 0 375000 -394.83576 -394.83576 6.1202845e-05 5.9129578e-05 0.00014347615 -1.8997198e-05 -394.83576 0 375100 -394.83576 -394.83576 4.7650322e-06 -1.4074818e-05 1.5046745e-05 1.332317e-05 -394.83576 0 375200 -394.83576 -394.83576 9.4742284e-09 2.6073793e-08 2.279294e-08 -2.0444047e-08 -394.83576 0 375300 -394.83576 -394.83576 2.5725547e-08 3.1139175e-08 2.5635042e-08 2.0402425e-08 -394.83576 0 375316 -394.83576 -394.83576 1.1304872e-09 -5.241974e-11 1.2715395e-09 2.1723418e-09 -394.83576 0 Loop time of 0.94675 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.83406213 -394.835763928 -394.835763928 Force two-norm initial, final = 0.399492 3.75947e-12 Force max component initial, final = 0.381327 2.61131e-12 Final line search alpha, max atom move = 1 2.61131e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79689 | 0.79689 | 0.79689 | 0.0 | 84.17 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 4.99 Comm | 0.027306 | 0.027306 | 0.027306 | 0.0 | 2.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.07439 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 94 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 : 375316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375316 -394.79964 -394.79964 114.11599 38.487523 -13.072535 316.93297 -394.79964 0 375400 -394.80112 -394.80112 12.192194 9.7013229 21.521955 5.3533044 -394.80112 0 375500 -394.80114 -394.80114 -0.48589446 -0.77215582 -0.06629709 -0.61923048 -394.80114 0 375600 -394.80114 -394.80114 -0.24570948 -0.07799983 -0.55905479 -0.10007383 -394.80114 0 375700 -394.80114 -394.80114 -0.00098848831 -0.049785414 -0.013045156 0.059865105 -394.80114 0 375800 -394.80114 -394.80114 -0.013242104 0.0030594843 0.0077619193 -0.050547717 -394.80114 0 375900 -394.80114 -394.80114 -1.8071611e-05 -0.00015503073 0.00020805973 -0.00010724383 -394.80114 0 376000 -394.80114 -394.80114 -4.917791e-07 -4.1109484e-06 -1.2440932e-06 3.8797044e-06 -394.80114 0 376100 -394.80114 -394.80114 -3.9396099e-08 -3.6843919e-08 -2.8861592e-08 -5.2482786e-08 -394.80114 0 376200 -394.80114 -394.80114 3.035804e-10 2.8092076e-09 4.8991074e-10 -2.3883771e-09 -394.80114 0 376248 -394.80114 -394.80114 8.4601879e-10 2.4816855e-09 -8.6778041e-10 9.2415127e-10 -394.80114 0 Loop time of 1.06498 on 1 procs for 932 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 = -394.799637229 -394.801138456 -394.801138456 Force two-norm initial, final = 0.398522 3.60074e-12 Force max component initial, final = 0.381089 2.98472e-12 Final line search alpha, max atom move = 1 2.98472e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8911 | 0.8911 | 0.8911 | 0.0 | 83.67 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 4.19 Comm | 0.029824 | 0.029824 | 0.029824 | 0.0 | 2.80 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.09 Other | | 0.09834 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376248 -394.7713 -394.7713 121.785 73.451892 -7.4416141 299.34471 -394.7713 0 376300 -394.77246 -394.77246 -4.6280872 -2.8015599 -6.6269792 -4.4557224 -394.77246 0 376400 -394.77251 -394.77251 11.69793 9.5951831 8.4941662 17.00444 -394.77251 0 376500 -394.77252 -394.77252 0.51131922 0.69879676 0.08902531 0.74613559 -394.77252 0 376600 -394.77252 -394.77252 0.21045989 0.36223369 0.27207861 -0.0029326222 -394.77252 0 376700 -394.77252 -394.77252 0.073709358 0.228976 -0.019626484 0.011778557 -394.77252 0 376800 -394.77252 -394.77252 0.0021421869 0.02945985 -0.018615275 -0.0044180151 -394.77252 0 376882 -394.77252 -394.77252 -0.061664962 -0.091485969 -0.04778473 -0.045724188 -394.77252 0 Loop time of 0.693521 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.77130128 -394.77251669 -394.77251669 Force two-norm initial, final = 0.381852 0.000138846 Force max component initial, final = 0.360018 0.000110049 Final line search alpha, max atom move = 1 0.000110049 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59274 | 0.59274 | 0.59274 | 0.0 | 85.47 Neigh | 0.02566 | 0.02566 | 0.02566 | 0.0 | 3.70 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 2.82 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05481 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376882 -394.75044 -394.75044 117.76587 95.823866 -2.2544233 259.72818 -394.75044 0 376900 -394.75109 -394.75109 -65.257826 -81.926622 -24.078283 -89.768573 -394.75109 0 377000 -394.75126 -394.75126 0.40033532 -0.0727384 -1.9029238 3.1766682 -394.75126 0 377100 -394.75126 -394.75126 -0.049981584 -0.24711736 0.030005349 0.067167262 -394.75126 0 377178 -394.75126 -394.75126 -0.050530852 -0.035902796 -0.065622319 -0.050067441 -394.75126 0 Loop time of 0.350317 on 1 procs for 296 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 = -394.750438643 -394.751262178 -394.751262178 Force two-norm initial, final = 0.340456 0.000108539 Force max component initial, final = 0.312442 7.89652e-05 Final line search alpha, max atom move = 1 7.89652e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27757 | 0.27757 | 0.27757 | 0.0 | 79.23 Neigh | 0.036052 | 0.036052 | 0.036052 | 0.0 | 10.29 Comm | 0.010837 | 0.010837 | 0.010837 | 0.0 | 3.09 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.08 Other | | 0.02553 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 76 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 : 377178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377178 -394.73784 -394.73784 93.990128 88.242319 -0.28707159 194.01514 -394.73784 0 377200 -394.73816 -394.73816 18.454453 28.655693 25.782971 0.92469489 -394.73816 0 377300 -394.73823 -394.73823 0.39853123 0.64647248 -0.086432302 0.63555351 -394.73823 0 377400 -394.73823 -394.73823 0.1984729 0.013703391 0.39182631 0.189889 -394.73823 0 377500 -394.73823 -394.73823 0.22987255 0.047463988 0.19764151 0.44451213 -394.73823 0 377600 -394.73823 -394.73823 0.074783391 0.13917022 0.040169161 0.045010796 -394.73823 0 377700 -394.73823 -394.73823 0.00042882464 0.0085710229 -0.0018286186 -0.0054559304 -394.73823 0 377710 -394.73823 -394.73823 0.0044296182 0.0043131163 0.0044961177 0.0044796206 -394.73823 0 Loop time of 0.580097 on 1 procs for 532 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 = -394.737838775 -394.738229324 -394.738229324 Force two-norm initial, final = 0.260269 1.08157e-05 Force max component initial, final = 0.233442 5.41114e-06 Final line search alpha, max atom move = 1 5.41114e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48901 | 0.48901 | 0.48901 | 0.0 | 84.30 Neigh | 0.028774 | 0.028774 | 0.028774 | 0.0 | 4.96 Comm | 0.016504 | 0.016504 | 0.016504 | 0.0 | 2.85 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.08 Other | | 0.04521 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377710 -394.73339 -394.73339 46.459485 41.684633 -3.1946353 100.88846 -394.73339 0 377800 -394.73347 -394.73347 1.107766 1.0722022 0.91861863 1.3324771 -394.73347 0 377900 -394.73347 -394.73347 -0.1925284 -0.1572535 -0.2090177 -0.21131402 -394.73347 0 378000 -394.73347 -394.73347 -0.15855172 0.072117391 -0.20437767 -0.34339488 -394.73347 0 378100 -394.73347 -394.73347 0.084719304 -0.029909428 0.15930581 0.12476153 -394.73347 0 378200 -394.73347 -394.73347 -0.042346029 0.026921313 -0.060367311 -0.093592091 -394.73347 0 378300 -394.73347 -394.73347 -0.031344877 -0.12608271 0.18896721 -0.15691913 -394.73347 0 378400 -394.73347 -394.73347 0.028857104 0.017635559 0.031118543 0.037817211 -394.73347 0 378500 -394.73347 -394.73347 0.0023982472 0.0013337592 0.003160549 0.0027004336 -394.73347 0 378519 -394.73347 -394.73347 -8.9413692e-05 -0.0021618937 0.0011977891 0.00069586346 -394.73347 0 Loop time of 0.850444 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73338909 -394.733465961 -394.733465961 Force two-norm initial, final = 0.132426 3.10503e-06 Force max component initial, final = 0.12141 2.60176e-06 Final line search alpha, max atom move = 1 2.60176e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73891 | 0.73891 | 0.73891 | 0.0 | 86.89 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 2.18 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 2.79 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.08 Other | | 0.06846 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 40 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 : 378519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378519 -394.73671 -394.73671 -6.0935298 -14.986322 -4.0734417 0.77917474 -394.73671 0 378600 -394.73677 -394.73677 -0.48494623 0.18069223 -1.2619736 -0.37355728 -394.73677 0 378700 -394.73677 -394.73677 -0.60224565 -0.95943906 -0.63724566 -0.21005223 -394.73677 0 378800 -394.73677 -394.73677 -0.35691485 -0.5437693 -0.047427333 -0.47954791 -394.73677 0 378900 -394.73677 -394.73677 -0.0044676498 -0.012368352 -0.0062343115 0.0051997146 -394.73677 0 379000 -394.73677 -394.73677 -0.0014357832 0.0068113525 0.003581797 -0.014700499 -394.73677 0 379100 -394.73677 -394.73677 7.6309352e-06 -6.9272594e-06 6.4723928e-06 2.3347672e-05 -394.73677 0 379199 -394.73677 -394.73677 -1.069523e-07 -1.1299222e-07 -1.3114227e-07 -7.6722419e-08 -394.73677 0 Loop time of 0.715015 on 1 procs for 680 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 = -394.736711551 -394.736767203 -394.736767203 Force two-norm initial, final = 0.0301597 2.44017e-10 Force max component initial, final = 0.018036 1.57827e-10 Final line search alpha, max atom move = 1 1.57827e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63164 | 0.63164 | 0.63164 | 0.0 | 88.34 Neigh | 0.0035689 | 0.0035689 | 0.0035689 | 0.0 | 0.50 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.73 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05951 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379199 -394.7479 -394.7479 -44.339876 -48.364017 2.9021428 -87.557755 -394.7479 0 379200 -394.74791 -394.74791 24.674364 21.326965 52.39705 0.29907698 -394.74791 0 379300 -394.74821 -394.74821 1.9582953 3.7838617 -0.19083317 2.2818574 -394.74821 0 379400 -394.74821 -394.74821 0.68616971 0.18656715 1.2387125 0.63322946 -394.74821 0 379500 -394.74821 -394.74821 0.38654821 0.61317373 -0.016734805 0.56320571 -394.74821 0 379600 -394.74821 -394.74821 0.0036781567 0.0032555011 0.0056442662 0.0021347028 -394.74821 0 379700 -394.74821 -394.74821 0.002664828 0.0025552127 0.0024252756 0.0030139956 -394.74821 0 379800 -394.74821 -394.74821 3.7319513e-05 -0.00042928447 5.6947027e-05 0.00048429598 -394.74821 0 379900 -394.74821 -394.74821 -2.8586042e-07 1.4663907e-07 -1.1637357e-06 1.5951536e-07 -394.74821 0 380000 -394.74821 -394.74821 7.3242523e-08 9.5448848e-08 4.6874504e-08 7.7404217e-08 -394.74821 0 380100 -394.74821 -394.74821 -5.1485609e-09 -3.8135075e-09 -3.1748181e-09 -8.4573571e-09 -394.74821 0 380200 -394.74821 -394.74821 1.8185687e-09 9.8321712e-10 2.3245028e-09 2.1479861e-09 -394.74821 0 380243 -394.74821 -394.74821 2.6730606e-09 2.0533857e-09 3.2038644e-09 2.7619317e-09 -394.74821 0 Loop time of 1.08988 on 1 procs for 1044 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747900476 -394.748208043 -394.748208043 Force two-norm initial, final = 0.130225 5.70908e-12 Force max component initial, final = 0.105373 3.8552e-12 Final line search alpha, max atom move = 1 3.8552e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96237 | 0.96237 | 0.96237 | 0.0 | 88.30 Neigh | 0.0055649 | 0.0055649 | 0.0055649 | 0.0 | 0.51 Comm | 0.029942 | 0.029942 | 0.029942 | 0.0 | 2.75 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.08 Other | | 0.09086 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 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 : 380243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380243 -394.76719 -394.76719 -65.498194 -51.112041 15.431231 -160.81377 -394.76719 0 380300 -394.76787 -394.76787 -0.69133681 0.63845442 -2.3379219 -0.37454296 -394.76787 0 380400 -394.76789 -394.76789 -0.84395477 0.029509812 -2.4305022 -0.13087193 -394.76789 0 380500 -394.76789 -394.76789 0.17498268 0.18981835 0.17449396 0.16063574 -394.76789 0 380600 -394.76789 -394.76789 0.069550721 0.042295086 0.053949461 0.11240762 -394.76789 0 380700 -394.76789 -394.76789 -1.3953406e-06 -2.4291581e-05 9.0210094e-05 -7.0104535e-05 -394.76789 0 380800 -394.76789 -394.76789 4.1662587e-09 5.3728163e-09 -9.0227404e-09 1.61487e-08 -394.76789 0 380892 -394.76789 -394.76789 2.2079426e-08 3.2119287e-08 2.8992208e-08 5.1267825e-09 -394.76789 0 Loop time of 0.693956 on 1 procs for 649 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.767190432 -394.767890567 -394.767890567 Force two-norm initial, final = 0.215949 5.33814e-11 Force max component initial, final = 0.193513 3.86464e-11 Final line search alpha, max atom move = 1 3.86464e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59958 | 0.59958 | 0.59958 | 0.0 | 86.40 Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.54 Comm | 0.019653 | 0.019653 | 0.019653 | 0.0 | 2.83 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05639 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380892 -394.79467 -394.79467 -76.793163 -35.127813 26.05234 -221.30402 -394.79467 0 380900 -394.79547 -394.79547 6.1601561 -2.2788805 14.573246 6.1861027 -394.79547 0 381000 -394.7958 -394.7958 -0.27482301 -0.52541684 -0.50585036 0.20679818 -394.7958 0 381100 -394.7958 -394.7958 0.47621331 0.66267731 0.065289987 0.70067263 -394.7958 0 381200 -394.7958 -394.7958 -0.048429453 -0.49772698 0.34237445 0.010064163 -394.7958 0 381300 -394.7958 -394.7958 0.0048562709 0.028036323 -0.0069922676 -0.0064752425 -394.7958 0 381400 -394.7958 -394.7958 0.073131837 0.047077861 0.18459736 -0.012279705 -394.7958 0 381500 -394.7958 -394.7958 0.0017628368 0.0042922492 -0.00064201343 0.0016382746 -394.7958 0 381512 -394.7958 -394.7958 0.023784882 0.036940489 -0.001767216 0.036181374 -394.7958 0 Loop time of 0.679496 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.79467299 -394.795800669 -394.795800669 Force two-norm initial, final = 0.285265 6.30324e-05 Force max component initial, final = 0.266261 4.44374e-05 Final line search alpha, max atom move = 1 4.44374e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58436 | 0.58436 | 0.58436 | 0.0 | 86.00 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 2.66 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.88 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05674 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 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 : 381512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381512 -394.83018 -394.83018 -87.918037 -18.917523 29.360927 -274.19751 -394.83018 0 381600 -394.83173 -394.83173 -13.029502 -14.806784 -11.449653 -12.832069 -394.83173 0 381700 -394.83174 -394.83174 -0.89757966 -2.7751559 1.1045364 -1.0221195 -394.83174 0 381800 -394.83174 -394.83174 -0.10007559 -0.11014787 -0.13139361 -0.058685299 -394.83174 0 381900 -394.83174 -394.83174 -0.049756714 -0.044143522 -0.03447847 -0.07064815 -394.83174 0 382000 -394.83174 -394.83174 -0.0043803116 -0.0050638226 -0.0055297969 -0.0025473153 -394.83174 0 382100 -394.83174 -394.83174 -8.756321e-05 2.1728304e-06 -0.00011987231 -0.00014499015 -394.83174 0 382200 -394.83174 -394.83174 -0.00014996802 -0.00013112394 -7.9546152e-05 -0.00023923395 -394.83174 0 382300 -394.83174 -394.83174 8.5874286e-09 9.3342085e-08 2.3312386e-08 -9.0892185e-08 -394.83174 0 382400 -394.83174 -394.83174 2.6212566e-08 2.5714221e-08 6.6856469e-09 4.623783e-08 -394.83174 0 382500 -394.83174 -394.83174 1.0106191e-10 1.3939109e-09 -1.2099573e-09 1.1923215e-10 -394.83174 0 382512 -394.83174 -394.83174 1.6675912e-09 2.2857914e-09 4.0589491e-11 2.6763927e-09 -394.83174 0 Loop time of 1.07786 on 1 procs for 1000 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.830178931 -394.831743967 -394.831743967 Force two-norm initial, final = 0.347591 4.28659e-12 Force max component initial, final = 0.329836 3.21976e-12 Final line search alpha, max atom move = 1 3.21976e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92443 | 0.92443 | 0.92443 | 0.0 | 85.77 Neigh | 0.03266 | 0.03266 | 0.03266 | 0.0 | 3.03 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 2.83 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.08 Other | | 0.08911 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 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 : 382512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382512 -394.87334 -394.87334 -106.01972 -13.624513 23.934384 -328.36904 -394.87334 0 382600 -394.87543 -394.87543 14.967252 32.716851 -2.9328027 15.117709 -394.87543 0 382700 -394.87545 -394.87545 0.78159787 0.88216566 0.75193083 0.71069711 -394.87545 0 382800 -394.87545 -394.87545 0.26026728 0.35792043 -0.074348701 0.4972301 -394.87545 0 382900 -394.87545 -394.87545 -0.00013712481 0.00020726675 -0.00086012165 0.00024148047 -394.87545 0 383000 -394.87545 -394.87545 -0.00018524768 -9.6966032e-05 -0.00041487744 -4.3899565e-05 -394.87545 0 383100 -394.87545 -394.87545 -2.8166972e-07 -3.8611122e-07 -2.4759614e-07 -2.1130179e-07 -394.87545 0 383200 -394.87545 -394.87545 2.4227843e-09 7.869212e-09 -1.4234196e-09 8.225605e-10 -394.87545 0 383217 -394.87545 -394.87545 1.4452206e-08 1.5134193e-08 1.3887225e-08 1.43352e-08 -394.87545 0 Loop time of 0.802075 on 1 procs for 705 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 = -394.873338515 -394.875447568 -394.875447568 Force two-norm initial, final = 0.412601 3.10036e-11 Force max component initial, final = 0.394911 1.81955e-11 Final line search alpha, max atom move = 1 1.81955e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68807 | 0.68807 | 0.68807 | 0.0 | 85.79 Neigh | 0.026419 | 0.026419 | 0.026419 | 0.0 | 3.29 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 2.81 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.06421 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 57 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 : 383217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383217 -394.92439 -394.92439 -129.53288 -4.7295469 13.531852 -397.40096 -394.92439 0 383300 -394.9274 -394.9274 31.813349 76.838685 -7.5147255 26.116086 -394.9274 0 383400 -394.92747 -394.92747 2.9173046 4.0704914 3.0432757 1.6381467 -394.92747 0 383500 -394.92747 -394.92747 -0.43382338 -0.52869225 -0.57383472 -0.19894317 -394.92747 0 383600 -394.92747 -394.92747 0.21518771 -0.96577959 0.89066023 0.72068249 -394.92747 0 383700 -394.92747 -394.92747 0.020050558 -0.022392958 0.056077974 0.026466657 -394.92747 0 383800 -394.92747 -394.92747 -0.00026843673 -0.00030712943 -0.00024694354 -0.00025123723 -394.92747 0 383900 -394.92747 -394.92747 4.0224665e-07 1.5215963e-05 -1.1997448e-05 -2.0117756e-06 -394.92747 0 384000 -394.92747 -394.92747 -2.4108062e-08 -2.453761e-08 -2.1607262e-08 -2.6179314e-08 -394.92747 0 384074 -394.92747 -394.92747 1.7499861e-09 1.5612113e-09 1.9560497e-09 1.7326972e-09 -394.92747 0 Loop time of 0.963157 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.924387977 -394.927472576 -394.927472576 Force two-norm initial, final = 0.496488 4.4057e-12 Force max component initial, final = 0.477803 2.35082e-12 Final line search alpha, max atom move = 1 2.35082e-12 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80959 | 0.80959 | 0.80959 | 0.0 | 84.06 Neigh | 0.043602 | 0.043602 | 0.043602 | 0.0 | 4.53 Comm | 0.028865 | 0.028865 | 0.028865 | 0.0 | 3.00 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.08012 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 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 : 384074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384074 -394.98499 -394.98499 -129.88509 46.990316 10.132051 -446.77765 -394.98499 0 384100 -394.98818 -394.98818 -106.96029 -72.062803 -161.68964 -87.128434 -394.98818 0 384200 -394.98857 -394.98857 -0.57899725 -0.5437402 -0.89686525 -0.29638628 -394.98857 0 384300 -394.98858 -394.98858 0.060618483 0.01525606 0.068336019 0.098263369 -394.98858 0 384400 -394.98858 -394.98858 0.018801848 0.12772783 -0.17130628 0.099983994 -394.98858 0 384500 -394.98858 -394.98858 -0.079278132 -0.10708918 -0.0052190706 -0.12552615 -394.98858 0 384600 -394.98858 -394.98858 -0.10557765 -0.070487609 -0.14237282 -0.10387252 -394.98858 0 384700 -394.98858 -394.98858 -0.011486755 -0.062733652 0.025126087 0.0031473007 -394.98858 0 384800 -394.98858 -394.98858 -0.00038677821 0.0082752844 -0.025400245 0.015964626 -394.98858 0 384900 -394.98858 -394.98858 -1.2796669e-06 -2.0577178e-05 -2.910081e-05 4.5838986e-05 -394.98858 0 385000 -394.98858 -394.98858 1.1441156e-08 2.0862422e-07 -5.0096714e-07 3.2666639e-07 -394.98858 0 385099 -394.98858 -394.98858 -3.6963418e-08 -4.8327288e-08 -2.8024591e-08 -3.4538375e-08 -394.98858 0 Loop time of 1.15362 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.984989493 -394.98857783 -394.98857783 Force two-norm initial, final = 0.56017 8.17946e-11 Force max component initial, final = 0.536987 5.80564e-11 Final line search alpha, max atom move = 1 5.80564e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97193 | 0.97193 | 0.97193 | 0.0 | 84.25 Neigh | 0.048404 | 0.048404 | 0.048404 | 0.0 | 4.20 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 2.99 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.08 Other | | 0.09758 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 205.914 Neighbor list builds = 96 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 : 385099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385099 -395.04908 -395.04908 -25.510901 201.38238 36.847976 -314.76306 -395.04908 0 385100 -395.04922 -395.04922 62.563824 72.180025 54.180516 61.330929 -395.04922 0 385200 -395.0507 -395.0507 -4.8171552 -23.606327 -13.785418 22.94028 -395.0507 0 385300 -395.05071 -395.05071 0.32254787 1.439275 0.09680622 -0.56843759 -395.05071 0 385400 -395.05071 -395.05071 1.071112 1.0254665 1.9481017 0.23976784 -395.05071 0 385500 -395.05071 -395.05071 1.0067628 0.15280909 0.93151142 1.9359678 -395.05071 0 385600 -395.05071 -395.05071 0.012313069 0.041593772 0.085557589 -0.090212154 -395.05071 0 385700 -395.05071 -395.05071 -0.026100024 -0.038330946 -0.049769282 0.0098001572 -395.05071 0 385800 -395.05071 -395.05071 0.024666224 0.029061794 0.022913041 0.022023838 -395.05071 0 385900 -395.05071 -395.05071 -2.567656e-05 -2.0247024e-06 1.1549863e-05 -8.655484e-05 -395.05071 0 386000 -395.05071 -395.05071 -1.0585161e-08 1.94327e-08 -7.2111487e-08 2.0923303e-08 -395.05071 0 386030 -395.05071 -395.05071 -2.0334305e-09 -1.4614529e-09 -2.4072197e-09 -2.2316187e-09 -395.05071 0 Loop time of 1.00537 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049083267 -395.050708587 -395.050708587 Force two-norm initial, final = 0.463472 1.51112e-11 Force max component initial, final = 0.378199 3.00619e-12 Final line search alpha, max atom move = 1 3.00619e-12 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85666 | 0.85666 | 0.85666 | 0.0 | 85.21 Neigh | 0.033383 | 0.033383 | 0.033383 | 0.0 | 3.32 Comm | 0.02975 | 0.02975 | 0.02975 | 0.0 | 2.96 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.09 Other | | 0.08449 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386030 -395.10378 -395.10378 8.635521 203.36002 49.302846 -226.75631 -395.10378 0 386100 -395.1046 -395.1046 1.9545913 -0.090342636 6.5240657 -0.56994929 -395.1046 0 386200 -395.10462 -395.10462 -1.1781079 0.39127846 -2.2540121 -1.67159 -395.10462 0 386300 -395.10462 -395.10462 -0.97312415 -1.454679 -0.037444826 -1.4272487 -395.10462 0 386400 -395.10463 -395.10463 -0.1023878 -0.39806375 -0.038846839 0.12974719 -395.10463 0 386500 -395.10463 -395.10463 0.27295102 0.52688098 -0.12465768 0.41662978 -395.10463 0 386600 -395.10463 -395.10463 0.022193754 0.022039112 0.02843647 0.016105679 -395.10463 0 386696 -395.10463 -395.10463 0.022667893 0.030123455 0.022062039 0.015818185 -395.10463 0 Loop time of 0.762578 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10377959 -395.104626657 -395.104626657 Force two-norm initial, final = 0.378381 6.1912e-05 Force max component initial, final = 0.272432 3.6179e-05 Final line search alpha, max atom move = 1 3.6179e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63661 | 0.63661 | 0.63661 | 0.0 | 83.48 Neigh | 0.038068 | 0.038068 | 0.038068 | 0.0 | 4.99 Comm | 0.023153 | 0.023153 | 0.023153 | 0.0 | 3.04 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.08 Other | | 0.06399 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386696 -395.1484 -395.1484 -38.213227 57.105066 47.895596 -219.64034 -395.1484 0 386700 -395.14875 -395.14875 225.09393 283.37287 310.25172 81.657184 -395.14875 0 386800 -395.14919 -395.14919 3.8377933 5.066101 2.6376562 3.8096226 -395.14919 0 386900 -395.1492 -395.1492 -0.25539206 -0.27487853 -0.22418139 -0.26711627 -395.1492 0 387000 -395.1492 -395.1492 -0.27709769 -0.30139684 -0.19950679 -0.33038945 -395.1492 0 387100 -395.1492 -395.1492 -0.0012533398 0.048935355 0.063401794 -0.11609717 -395.1492 0 387200 -395.1492 -395.1492 -0.13919381 -0.16230709 -0.17768742 -0.07758691 -395.1492 0 387300 -395.1492 -395.1492 -0.013958746 -0.020053562 -0.026299131 0.0044764547 -395.1492 0 387400 -395.1492 -395.1492 0.0018259793 -0.098372023 0.069540287 0.034309674 -395.1492 0 387419 -395.1492 -395.1492 -0.019316646 -0.015433034 -0.010739082 -0.031777823 -395.1492 0 Loop time of 0.77474 on 1 procs for 723 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148398583 -395.149196561 -395.149196561 Force two-norm initial, final = 0.287891 5.07518e-05 Force max component initial, final = 0.263877 3.81853e-05 Final line search alpha, max atom move = 1 3.81853e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66431 | 0.66431 | 0.66431 | 0.0 | 85.75 Neigh | 0.019602 | 0.019602 | 0.019602 | 0.0 | 2.53 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.06696 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 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 : 387419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387419 -395.18611 -395.18611 -71.694429 -61.555579 51.019463 -204.54717 -395.18611 0 387500 -395.18678 -395.18678 -2.11431 -3.1833356 -0.27704413 -2.8825502 -395.18678 0 387600 -395.1868 -395.1868 -1.3010731 -2.9246782 1.7712134 -2.7497545 -395.1868 0 387700 -395.1868 -395.1868 -0.075029307 -0.12250415 -0.11206151 0.0094777366 -395.1868 0 387800 -395.1868 -395.1868 0.19724011 0.17424268 0.22937835 0.18809931 -395.1868 0 387900 -395.1868 -395.1868 -0.0085876328 0.014195712 -0.019432799 -0.020525811 -395.1868 0 387980 -395.1868 -395.1868 9.4523207e-06 9.3000431e-05 3.5690442e-05 -0.00010033391 -395.1868 0 Loop time of 0.633497 on 1 procs for 561 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 = -395.186114925 -395.186798316 -395.186798316 Force two-norm initial, final = 0.271618 2.13694e-07 Force max component initial, final = 0.24572 1.20541e-07 Final line search alpha, max atom move = 1 1.20541e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53149 | 0.53149 | 0.53149 | 0.0 | 83.90 Neigh | 0.028621 | 0.028621 | 0.028621 | 0.0 | 4.52 Comm | 0.018984 | 0.018984 | 0.018984 | 0.0 | 3.00 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05373 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 387980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387980 -395.21786 -395.21786 -86.288465 -151.57387 53.209914 -160.50144 -395.21786 0 388000 -395.21818 -395.21818 23.980194 22.100712 23.523455 26.316416 -395.21818 0 388100 -395.21824 -395.21824 0.68149929 -0.73229086 2.788235 -0.011446302 -395.21824 0 388200 -395.21824 -395.21824 0.28898422 0.76567085 0.31335139 -0.21206957 -395.21824 0 388300 -395.21824 -395.21824 0.26075304 0.02080892 0.34693435 0.41451585 -395.21824 0 388400 -395.21824 -395.21824 0.017008749 0.012136323 0.019092432 0.019797493 -395.21824 0 388456 -395.21824 -395.21824 0.00091989927 -0.005200604 0.013900792 -0.0059404897 -395.21824 0 Loop time of 0.579489 on 1 procs for 476 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217861189 -395.218237652 -395.218237652 Force two-norm initial, final = 0.276576 2.01134e-05 Force max component initial, final = 0.192781 1.66913e-05 Final line search alpha, max atom move = 1 1.66913e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48311 | 0.48311 | 0.48311 | 0.0 | 83.37 Neigh | 0.031327 | 0.031327 | 0.031327 | 0.0 | 5.41 Comm | 0.017205 | 0.017205 | 0.017205 | 0.0 | 2.97 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.04727 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388456 -395.24043 -395.24043 -85.402433 -220.98051 55.18593 -90.412717 -395.24043 0 388500 -395.24053 -395.24053 12.088343 19.70828 6.1346304 10.42212 -395.24053 0 388600 -395.24054 -395.24054 -0.31388761 -0.2457812 -0.34149676 -0.35438487 -395.24054 0 388700 -395.24054 -395.24054 -0.026733966 0.010288287 -0.037371911 -0.053118274 -395.24054 0 388800 -395.24054 -395.24054 -0.0090184405 -0.023702298 -0.019268041 0.015915018 -395.24054 0 388900 -395.24054 -395.24054 7.6801529e-07 3.3103351e-05 -2.970668e-05 -1.0926257e-06 -395.24054 0 388916 -395.24054 -395.24054 1.601142e-06 1.6797721e-05 -2.4961154e-05 1.2966859e-05 -395.24054 0 Loop time of 0.496703 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240425467 -395.240538984 -395.240538984 Force two-norm initial, final = 0.294906 4.39578e-08 Force max component initial, final = 0.265385 2.99677e-08 Final line search alpha, max atom move = 1 2.99677e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42783 | 0.42783 | 0.42783 | 0.0 | 86.13 Neigh | 0.010257 | 0.010257 | 0.010257 | 0.0 | 2.06 Comm | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.92 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.09 Other | | 0.04357 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 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 : 388916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388916 -395.24872 -395.24872 -50.132407 -216.3826 62.94054 3.0448373 -395.24872 0 389000 -395.24881 -395.24881 -1.3440085 0.49728624 -2.5445764 -1.9847354 -395.24881 0 389100 -395.24881 -395.24881 -0.078941573 -0.11477247 -0.084341117 -0.037711134 -395.24881 0 389200 -395.24881 -395.24881 -0.1793187 -0.35821777 -0.13356137 -0.046176962 -395.24881 0 389300 -395.24881 -395.24881 0.02907375 0.01361772 0.01750477 0.056098761 -395.24881 0 389350 -395.24881 -395.24881 -0.0026503971 -0.0178895 -0.0071827492 0.017121058 -395.24881 0 Loop time of 0.466843 on 1 procs for 434 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248719376 -395.248811744 -395.248811744 Force two-norm initial, final = 0.271592 3.47527e-05 Force max component initial, final = 0.259833 2.1487e-05 Final line search alpha, max atom move = 1 2.1487e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40521 | 0.40521 | 0.40521 | 0.0 | 86.80 Neigh | 0.0060108 | 0.0060108 | 0.0060108 | 0.0 | 1.29 Comm | 0.013677 | 0.013677 | 0.013677 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.04143 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389350 -395.23936 -395.23936 26.246473 -93.780293 64.117537 108.40217 -395.23936 0 389400 -395.23966 -395.23966 -8.7250387 -6.8772452 -10.737393 -8.5604785 -395.23966 0 389500 -395.23967 -395.23967 0.082297787 -0.056131856 0.065393269 0.23763195 -395.23967 0 389600 -395.23967 -395.23967 -0.028366515 0.0030365453 -0.010042153 -0.078093936 -395.23967 0 389700 -395.23967 -395.23967 0.0058032698 -0.022558597 -0.019128925 0.059097332 -395.23967 0 389800 -395.23967 -395.23967 0.00084617705 0.00085062133 0.00087138407 0.00081652573 -395.23967 0 389900 -395.23967 -395.23967 2.5270071e-06 1.9033773e-06 -5.0111977e-07 6.1787638e-06 -395.23967 0 390000 -395.23967 -395.23967 5.7591252e-08 6.7721824e-08 5.7520349e-08 4.7531582e-08 -395.23967 0 390100 -395.23967 -395.23967 -1.0436243e-07 -2.5814023e-08 -1.4595015e-07 -1.4132313e-07 -395.23967 0 390200 -395.23967 -395.23967 -3.3214257e-09 -8.6318307e-09 -1.3546532e-10 -1.196981e-09 -395.23967 0 390211 -395.23967 -395.23967 2.2800876e-09 2.3164934e-09 5.0240519e-09 -5.0028263e-10 -395.23967 0 Loop time of 0.930246 on 1 procs for 861 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 = -395.239357491 -395.239670247 -395.239670247 Force two-norm initial, final = 0.196399 6.78428e-12 Force max component initial, final = 0.130162 6.03208e-12 Final line search alpha, max atom move = 1 6.03208e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80915 | 0.80915 | 0.80915 | 0.0 | 86.98 Neigh | 0.011241 | 0.011241 | 0.011241 | 0.0 | 1.21 Comm | 0.027172 | 0.027172 | 0.027172 | 0.0 | 2.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08166 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390211 -395.1958 -395.1958 139.03969 94.390585 49.079508 273.64899 -395.1958 0 390300 -395.19668 -395.19668 -16.33051 -31.023709 -2.8482235 -15.119597 -395.19668 0 390400 -395.19669 -395.19669 -0.16674692 -0.10969416 -0.19131364 -0.19923297 -395.19669 0 390500 -395.19669 -395.19669 -0.04574905 -0.083344805 0.092226028 -0.14612837 -395.19669 0 390600 -395.19669 -395.19669 -0.0030286926 0.090597635 -0.076334931 -0.023348782 -395.19669 0 390700 -395.19669 -395.19669 -0.0017667431 -0.0015603561 -0.0019855261 -0.0017543471 -395.19669 0 390800 -395.19669 -395.19669 -1.2351077e-07 2.3915837e-06 3.9107665e-06 -6.6728826e-06 -395.19669 0 390900 -395.19669 -395.19669 6.5437272e-08 8.4444653e-08 6.1900808e-09 1.0567708e-07 -395.19669 0 391000 -395.19669 -395.19669 2.9851958e-08 2.3919189e-08 3.9123044e-08 2.6513641e-08 -395.19669 0 391051 -395.19669 -395.19669 -2.3341586e-09 -1.676152e-09 -2.4092061e-09 -2.9171177e-09 -395.19669 0 Loop time of 0.867769 on 1 procs for 840 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.195797375 -395.196687456 -395.196687456 Force two-norm initial, final = 0.362877 5.9805e-12 Force max component initial, final = 0.328592 3.50271e-12 Final line search alpha, max atom move = 1 3.50271e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73492 | 0.73492 | 0.73492 | 0.0 | 84.69 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 3.78 Comm | 0.026022 | 0.026022 | 0.026022 | 0.0 | 3.00 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.09 Other | | 0.07304 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391051 -395.16666 -395.16666 59.243324 -31.687918 11.749019 197.66887 -395.16666 0 391100 -395.16735 -395.16735 1.7858575 2.0502941 1.4325796 1.8746988 -395.16735 0 391200 -395.16737 -395.16737 -1.2648232 -1.6977968 -1.4519767 -0.64469595 -395.16737 0 391300 -395.16737 -395.16737 -1.1983936 -1.6443524 -1.7178952 -0.23293341 -395.16737 0 391400 -395.16737 -395.16737 -0.0013804034 -0.028151735 -0.022728642 0.046739167 -395.16737 0 391500 -395.16737 -395.16737 0.0052403968 0.0076841416 0.0037665306 0.0042705181 -395.16737 0 391600 -395.16737 -395.16737 2.2629052e-07 1.6214366e-06 1.615147e-06 -2.557712e-06 -395.16737 0 391700 -395.16737 -395.16737 -6.6498115e-09 -3.6753657e-07 -8.2584759e-08 4.301719e-07 -395.16737 0 391799 -395.16737 -395.16737 -1.6335642e-10 4.6744012e-09 -2.1735335e-09 -2.990937e-09 -395.16737 0 Loop time of 0.785109 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166663618 -395.167371822 -395.167371822 Force two-norm initial, final = 0.254502 8.40392e-12 Force max component initial, final = 0.237399 5.61501e-12 Final line search alpha, max atom move = 1 5.61501e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66876 | 0.66876 | 0.66876 | 0.0 | 85.18 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 3.18 Comm | 0.023324 | 0.023324 | 0.023324 | 0.0 | 2.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06721 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 Neighbor list builds = 52 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 : 391799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391799 -395.12573 -395.12573 91.382752 18.034854 -31.20071 287.31411 -395.12573 0 391800 -395.12578 -395.12578 -120.37905 -144.65566 -163.01384 -53.467665 -395.12578 0 391900 -395.1271 -395.1271 -0.57379699 -0.54445239 -0.84389956 -0.33303902 -395.1271 0 392000 -395.1271 -395.1271 0.46028873 0.42616278 0.15949529 0.79520813 -395.1271 0 392100 -395.1271 -395.1271 0.37454744 0.33725645 0.28199152 0.50439435 -395.1271 0 392200 -395.1271 -395.1271 0.077464491 0.12597426 -0.087055614 0.19347483 -395.1271 0 392300 -395.1271 -395.1271 0.027002661 -0.058616686 -0.022442589 0.16206726 -395.1271 0 392400 -395.1271 -395.1271 0.03928147 0.042575117 0.039299108 0.035970186 -395.1271 0 392500 -395.1271 -395.1271 0.0035057937 -0.0061379322 0.015218719 0.001436594 -395.1271 0 392600 -395.1271 -395.1271 7.9381811e-05 0.00010343061 -7.5766139e-06 0.00014229143 -395.1271 0 392700 -395.1271 -395.1271 -2.7006181e-06 -1.9315923e-06 -1.5035956e-05 8.8656939e-06 -395.1271 0 392800 -395.1271 -395.1271 -1.2543957e-07 -9.6184011e-08 -5.4251677e-07 2.6238208e-07 -395.1271 0 392900 -395.1271 -395.1271 2.9138562e-08 -4.7524772e-09 4.6856204e-08 4.531196e-08 -395.1271 0 393000 -395.1271 -395.1271 4.0797895e-09 5.6880119e-09 2.3901046e-09 4.1612521e-09 -395.1271 0 393004 -395.1271 -395.1271 6.7700986e-09 -4.765276e-10 1.0744023e-08 1.00428e-08 -395.1271 0 Loop time of 1.22937 on 1 procs for 1205 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125732072 -395.127103098 -395.127103098 Force two-norm initial, final = 0.364086 1.98162e-11 Force max component initial, final = 0.345091 1.29077e-11 Final line search alpha, max atom move = 1 1.29077e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 86.23 Neigh | 0.027551 | 0.027551 | 0.027551 | 0.0 | 2.24 Comm | 0.035806 | 0.035806 | 0.035806 | 0.0 | 2.91 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.09 Other | | 0.1046 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 58 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 : 393004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393004 -395.08157 -395.08157 114.55548 67.660596 -67.140664 343.14651 -395.08157 0 393100 -395.08335 -395.08335 -2.6665394 -1.481854 -4.7286792 -1.7890849 -395.08335 0 393200 -395.08335 -395.08335 -0.22224526 -0.5429065 0.57766801 -0.70149729 -395.08335 0 393300 -395.08336 -395.08336 -0.19955467 -0.55470739 -0.21716908 0.17321245 -395.08336 0 393400 -395.08336 -395.08336 -0.26783194 -0.20035862 -0.33446794 -0.26866926 -395.08336 0 393500 -395.08336 -395.08336 -0.0090499157 0.0071953167 -0.046221095 0.011876031 -395.08336 0 393600 -395.08336 -395.08336 0.020059618 0.015551296 0.0095783118 0.035049247 -395.08336 0 393700 -395.08336 -395.08336 -0.00020863897 0.0095962488 -0.005587064 -0.0046351018 -395.08336 0 393800 -395.08336 -395.08336 -2.6576186e-05 -2.845143e-05 -2.3327059e-05 -2.7950068e-05 -395.08336 0 393836 -395.08336 -395.08336 -2.2909566e-06 -2.1837015e-06 -2.3164905e-06 -2.3726779e-06 -395.08336 0 Loop time of 0.883509 on 1 procs for 832 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081567286 -395.083355713 -395.083355713 Force two-norm initial, final = 0.444459 6.31841e-09 Force max component initial, final = 0.412208 2.84976e-09 Final line search alpha, max atom move = 1 2.84976e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75262 | 0.75262 | 0.75262 | 0.0 | 85.19 Neigh | 0.029433 | 0.029433 | 0.029433 | 0.0 | 3.33 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 2.96 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.08 Other | | 0.07443 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 64 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 : 393836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393836 -395.03749 -395.03749 70.186652 44.314125 -92.847951 259.09378 -395.03749 0 393900 -395.03841 -395.03841 -15.131653 -0.29550403 -13.205157 -31.894297 -395.03841 0 394000 -395.03842 -395.03842 0.19712476 0.30281553 0.42110358 -0.13254484 -395.03842 0 394100 -395.03842 -395.03842 0.10868031 0.25057902 -0.070730763 0.14619268 -395.03842 0 394200 -395.03842 -395.03842 -0.12883937 -0.23951895 -0.031263453 -0.1157357 -395.03842 0 394300 -395.03842 -395.03842 -0.0047380353 0.018036656 0.0085725456 -0.040823307 -395.03842 0 394400 -395.03842 -395.03842 -0.0086774904 -0.010230529 -0.0079199783 -0.0078819642 -395.03842 0 394500 -395.03842 -395.03842 -0.0015126977 -0.014340187 0.0035184663 0.0062836275 -395.03842 0 394600 -395.03842 -395.03842 -5.1904129e-05 -3.2925885e-05 -0.00011590431 -6.8821915e-06 -395.03842 0 394700 -395.03842 -395.03842 -3.9512687e-08 -4.759295e-07 4.7216296e-07 -1.1477152e-07 -395.03842 0 394800 -395.03842 -395.03842 7.5121402e-09 -1.7931306e-08 3.8159339e-08 2.3083878e-09 -395.03842 0 394812 -395.03842 -395.03842 -7.2913293e-11 -1.3611656e-09 8.3104748e-10 3.1137825e-10 -395.03842 0 Loop time of 1.02121 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037488097 -395.038424512 -395.038424512 Force two-norm initial, final = 0.3459 3.48365e-12 Force max component initial, final = 0.311293 1.63549e-12 Final line search alpha, max atom move = 1 1.63549e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87904 | 0.87904 | 0.87904 | 0.0 | 86.08 Neigh | 0.02473 | 0.02473 | 0.02473 | 0.0 | 2.42 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 2.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.08678 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 48 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 : 394812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394812 -394.9927 -394.9927 47.957288 29.435286 -92.578283 207.01486 -394.9927 0 394900 -394.99324 -394.99324 0.90524412 -0.46637507 2.1440771 1.0380304 -394.99324 0 395000 -394.99324 -394.99324 0.020796316 0.010555768 0.49218465 -0.44035147 -394.99324 0 395100 -394.99324 -394.99324 -0.0028819173 0.0064910639 -0.012960108 -0.0021767081 -394.99324 0 395200 -394.99324 -394.99324 -7.4980611e-06 -0.00018050003 9.3430636e-05 6.457521e-05 -394.99324 0 395300 -394.99324 -394.99324 -2.9583946e-07 -8.15573e-06 5.4581415e-06 1.8100701e-06 -394.99324 0 395400 -394.99324 -394.99324 -1.7543067e-07 -1.2500509e-07 -2.2722455e-07 -1.7406236e-07 -394.99324 0 395500 -394.99324 -394.99324 3.5419611e-09 4.5866093e-09 -1.0285931e-09 7.0678671e-09 -394.99324 0 395578 -394.99324 -394.99324 -5.5681728e-10 4.9693622e-10 3.3377708e-10 -2.5011651e-09 -394.99324 0 Loop time of 0.794966 on 1 procs for 766 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.992702154 -394.993242834 -394.993242834 Force two-norm initial, final = 0.28183 3.22533e-12 Force max component initial, final = 0.248748 3.00497e-12 Final line search alpha, max atom move = 1 3.00497e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68042 | 0.68042 | 0.68042 | 0.0 | 85.59 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 3.16 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.06545 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 395578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395578 -394.95109 -394.95109 53.686429 30.855359 -64.172977 194.37691 -394.95109 0 395600 -394.95144 -394.95144 6.5346251 -5.731626 3.9347637 21.400738 -394.95144 0 395700 -394.95151 -394.95151 -2.314631 -3.9216192 -2.7354169 -0.28685675 -394.95151 0 395800 -394.95151 -394.95151 -0.10037013 0.30247816 -0.91559292 0.31200437 -394.95151 0 395900 -394.95151 -394.95151 -0.15065789 -0.10962663 -0.14784262 -0.19450441 -394.95151 0 395904 -394.95151 -394.95151 -0.10402394 -0.02321698 -0.17303076 -0.11582406 -394.95151 0 Loop time of 0.362375 on 1 procs for 326 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 = -394.95109313 -394.95150654 -394.95150654 Force two-norm initial, final = 0.253863 0.000253496 Force max component initial, final = 0.23358 0.00020798 Final line search alpha, max atom move = 1 0.00020798 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29529 | 0.29529 | 0.29529 | 0.0 | 81.49 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 7.53 Comm | 0.0111 | 0.0111 | 0.0111 | 0.0 | 3.06 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.08 Other | | 0.02833 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 58 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 : 395904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395904 -394.91752 -394.91752 65.259524 34.422625 -30.002675 191.35862 -394.91752 0 396000 -394.91784 -394.91784 -0.04296929 -2.0077627 1.2690612 0.60979362 -394.91784 0 396100 -394.91785 -394.91785 0.36579172 0.046500772 0.53359044 0.51728395 -394.91785 0 396200 -394.91785 -394.91785 0.54778972 0.37336345 0.56592598 0.70407972 -394.91785 0 396300 -394.91785 -394.91785 -0.00012545971 -0.035047362 0.082320518 -0.047649535 -394.91785 0 396400 -394.91785 -394.91785 0.00035937243 0.00082866802 9.258105e-05 0.00015686821 -394.91785 0 396500 -394.91785 -394.91785 4.0739108e-07 4.4012185e-07 2.4974442e-07 5.3230697e-07 -394.91785 0 396600 -394.91785 -394.91785 1.4010244e-09 4.5905127e-10 3.7815346e-09 -3.7512635e-11 -394.91785 0 396672 -394.91785 -394.91785 -6.5887727e-10 -3.0752177e-09 -3.9419149e-10 1.4927774e-09 -394.91785 0 Loop time of 0.841103 on 1 procs for 768 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.917521756 -394.917852629 -394.917852629 Force two-norm initial, final = 0.239837 7.15925e-12 Force max component initial, final = 0.229975 3.69608e-12 Final line search alpha, max atom move = 1 3.69608e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72533 | 0.72533 | 0.72533 | 0.0 | 86.24 Neigh | 0.021441 | 0.021441 | 0.021441 | 0.0 | 2.55 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 2.84 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.06962 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 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 : 396672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396672 -394.89587 -394.89587 71.818505 35.65818 0.36200581 179.43533 -394.89587 0 396700 -394.89607 -394.89607 -0.62107021 3.0747398 -2.1947628 -2.7431877 -394.89607 0 396800 -394.8961 -394.8961 0.24641965 0.34333747 0.18476098 0.21116051 -394.8961 0 396900 -394.8961 -394.8961 0.20159874 0.1521538 0.18056056 0.27208186 -394.8961 0 397000 -394.8961 -394.8961 0.0050435622 0.0072837399 0.0035153084 0.0043316383 -394.8961 0 397100 -394.8961 -394.8961 -6.5339341e-07 -2.4077203e-05 3.3312479e-05 -1.1195457e-05 -394.8961 0 397200 -394.8961 -394.8961 -2.1418259e-08 -5.298242e-09 -1.3823905e-08 -4.513263e-08 -394.8961 0 397300 -394.8961 -394.8961 -1.0964758e-09 -7.4449422e-10 -1.4827101e-09 -1.0622231e-09 -394.8961 0 397332 -394.8961 -394.8961 -9.9940396e-10 -1.9467913e-09 -2.6247284e-09 1.5733078e-09 -394.8961 0 Loop time of 0.74977 on 1 procs for 660 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 = -394.895868853 -394.896095766 -394.896095766 Force two-norm initial, final = 0.221645 4.52631e-12 Force max component initial, final = 0.21567 3.15539e-12 Final line search alpha, max atom move = 1 3.15539e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64602 | 0.64602 | 0.64602 | 0.0 | 86.16 Neigh | 0.021281 | 0.021281 | 0.021281 | 0.0 | 2.84 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 2.84 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.08 Other | | 0.06035 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397332 -394.88815 -394.88815 66.957082 25.887033 27.980326 147.00389 -394.88815 0 397400 -394.88826 -394.88826 -1.2298264 -0.73666846 -1.4436087 -1.5092019 -394.88826 0 397500 -394.88826 -394.88826 0.16333892 0.17849856 0.27498088 0.036537315 -394.88826 0 397600 -394.88826 -394.88826 0.047193731 0.28086274 -0.12606374 -0.013217808 -394.88826 0 397700 -394.88826 -394.88826 0.010224335 -0.0017494984 -0.0067609469 0.039183451 -394.88826 0 397800 -394.88826 -394.88826 0.018458692 0.016179283 0.025183997 0.014012796 -394.88826 0 397900 -394.88826 -394.88826 8.7012654e-07 0.00011394924 6.8148273e-06 -0.00011815369 -394.88826 0 398000 -394.88826 -394.88826 -1.9528111e-06 -1.9872641e-06 -2.1792677e-06 -1.6919014e-06 -394.88826 0 398100 -394.88826 -394.88826 2.6007693e-07 3.0545744e-07 2.0636246e-07 2.6841088e-07 -394.88826 0 398200 -394.88826 -394.88826 -7.5796123e-09 -1.6873222e-08 -8.2371453e-09 2.3715302e-09 -394.88826 0 398287 -394.88826 -394.88826 1.0618339e-09 7.8703113e-10 6.6639726e-10 1.7320733e-09 -394.88826 0 Loop time of 1.01608 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.888146607 -394.888262519 -394.888262519 Force two-norm initial, final = 0.183354 2.59653e-12 Force max component initial, final = 0.17671 2.082e-12 Final line search alpha, max atom move = 1 2.082e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8842 | 0.8842 | 0.8842 | 0.0 | 87.02 Neigh | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.84 Comm | 0.028449 | 0.028449 | 0.028449 | 0.0 | 2.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.09 Other | | 0.0837 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24081 ave 24081 max 24081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24081 Ave neighs/atom = 207.595 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398287 -394.89407 -394.89407 48.609096 0.55861171 54.354498 90.914178 -394.89407 0 398300 -394.89411 -394.89411 -4.8785896 -3.0000589 -8.2416506 -3.3940594 -394.89411 0 398400 -394.89413 -394.89413 -0.12983442 -0.22634434 -0.12488803 -0.038270889 -394.89413 0 398500 -394.89413 -394.89413 -0.0700452 -0.036801593 -0.15259437 -0.020739636 -394.89413 0 398600 -394.89413 -394.89413 0.018472072 -0.022358345 0.024598087 0.053176476 -394.89413 0 398700 -394.89413 -394.89413 0.00013225493 3.8576478e-05 0.00019297269 0.00016521563 -394.89413 0 398800 -394.89413 -394.89413 8.7569729e-05 -2.3570541e-05 5.1294074e-05 0.00023498565 -394.89413 0 398900 -394.89413 -394.89413 1.3806951e-06 3.6427612e-06 2.6584872e-06 -2.159163e-06 -394.89413 0 399000 -394.89413 -394.89413 -5.2497479e-10 -9.1646735e-09 1.1897434e-09 6.4000057e-09 -394.89413 0 399035 -394.89413 -394.89413 -2.5301474e-09 -1.2934615e-09 -3.9226335e-09 -2.3743471e-09 -394.89413 0 Loop time of 0.798823 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 = -394.894066351 -394.894127424 -394.894127424 Force two-norm initial, final = 0.129081 6.59724e-12 Force max component initial, final = 0.109297 4.71592e-12 Final line search alpha, max atom move = 1 4.71592e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70273 | 0.70273 | 0.70273 | 0.0 | 87.97 Neigh | 0.0065544 | 0.0065544 | 0.0065544 | 0.0 | 0.82 Comm | 0.021972 | 0.021972 | 0.021972 | 0.0 | 2.75 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06667 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24081 ave 24081 max 24081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24081 Ave neighs/atom = 207.595 Neighbor list builds = 14 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 : 399035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399035 -394.91139 -394.91139 25.750056 -29.282475 81.013709 25.518934 -394.91139 0 399100 -394.9115 -394.9115 -0.29233273 -0.051991732 -0.30830198 -0.5167045 -394.9115 0 399200 -394.9115 -394.9115 -0.029566698 0.12489706 -0.28899756 0.075400408 -394.9115 0 399300 -394.9115 -394.9115 0.060667321 0.10684632 0.041328033 0.033827614 -394.9115 0 399343 -394.9115 -394.9115 -0.0035689896 0.0014831781 -0.01978671 0.0075965635 -394.9115 0 Loop time of 0.337145 on 1 procs for 308 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911389601 -394.911497857 -394.911497857 Force two-norm initial, final = 0.113421 4.73584e-05 Force max component initial, final = 0.0974005 2.37868e-05 Final line search alpha, max atom move = 1 2.37868e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29798 | 0.29798 | 0.29798 | 0.0 | 88.38 Neigh | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.42 Comm | 0.0091085 | 0.0091085 | 0.0091085 | 0.0 | 2.70 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.10 Other | | 0.02825 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399343 -394.9367 -394.9367 9.4802094 -45.905159 109.19171 -34.845923 -394.9367 0 399400 -394.93693 -394.93693 0.68368163 2.5919114 2.1044382 -2.6453047 -394.93693 0 399500 -394.93693 -394.93693 -0.026863575 -0.075010965 0.52275782 -0.52833758 -394.93693 0 399600 -394.93693 -394.93693 0.022273596 0.028025432 0.023048077 0.015747279 -394.93693 0 399700 -394.93693 -394.93693 8.4267512e-07 0.00022737579 -0.00024990826 2.5060494e-05 -394.93693 0 399800 -394.93693 -394.93693 7.7423247e-11 6.7401069e-09 -4.3573587e-09 -2.1504784e-09 -394.93693 0 399872 -394.93693 -394.93693 2.7051558e-09 5.1101564e-09 2.3900919e-09 6.1521907e-10 -394.93693 0 Loop time of 0.556689 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936697996 -394.936930301 -394.936930301 Force two-norm initial, final = 0.155731 8.61032e-12 Force max component initial, final = 0.13128 6.14446e-12 Final line search alpha, max atom move = 1 6.14446e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 86.80 Neigh | 0.01251 | 0.01251 | 0.01251 | 0.0 | 2.25 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 2.77 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.08 Other | | 0.04493 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23857 ave 23857 max 23857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23857 Ave neighs/atom = 205.664 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 : 399872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399872 -394.96635 -394.96635 -13.594127 -54.061044 118.61276 -105.3341 -394.96635 0 399900 -394.96681 -394.96681 11.586133 -7.9932297 28.744447 14.007182 -394.96681 0 400000 -394.96684 -394.96684 0.083379879 -0.93298527 0.52112649 0.66199841 -394.96684 0 400100 -394.96684 -394.96684 -0.11112799 -0.13613279 -0.098303081 -0.098948093 -394.96684 0 400200 -394.96684 -394.96684 -0.016233839 -0.025681581 -0.019032775 -0.0039871607 -394.96684 0 400300 -394.96684 -394.96684 -2.0663701e-05 -1.8293316e-05 -3.068917e-05 -1.3008615e-05 -394.96684 0 400400 -394.96684 -394.96684 -1.2316851e-08 2.1618082e-08 9.4258745e-08 -1.5282738e-07 -394.96684 0 400500 -394.96684 -394.96684 -7.7382273e-09 -1.5930527e-08 1.3988877e-08 -2.1273031e-08 -394.96684 0 400564 -394.96684 -394.96684 -3.4203117e-09 -5.6246124e-09 -8.6392637e-10 -3.7723963e-09 -394.96684 0 Loop time of 0.740412 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966351238 -394.966843493 -394.966843493 Force two-norm initial, final = 0.210959 8.32672e-12 Force max component initial, final = 0.142603 6.76251e-12 Final line search alpha, max atom move = 1 6.76251e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64805 | 0.64805 | 0.64805 | 0.0 | 87.53 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 1.46 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 2.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.08 Other | | 0.06048 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 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 : 400564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400564 -394.9983 -394.9983 -61.768191 -71.139277 96.650335 -210.81563 -394.9983 0 400600 -394.99945 -394.99945 3.4353974 10.597593 -21.404928 21.113528 -394.99945 0 400700 -394.99953 -394.99953 5.4267098 4.2958022 4.4683356 7.5159915 -394.99953 0 400800 -394.99954 -394.99954 1.7955483 2.433335 1.7644786 1.1888313 -394.99954 0 400900 -394.99954 -394.99954 0.082898731 0.33224485 -0.034867518 -0.048681139 -394.99954 0 401000 -394.99954 -394.99954 -0.01571721 -0.035845956 0.0077805879 -0.019086261 -394.99954 0 401100 -394.99954 -394.99954 -3.7778244e-05 -3.1061704e-05 2.6086732e-05 -0.00010835976 -394.99954 0 401200 -394.99954 -394.99954 -9.776871e-06 3.7148462e-05 -4.4553969e-05 -2.1925106e-05 -394.99954 0 401300 -394.99954 -394.99954 6.588278e-07 9.8700717e-07 9.5633839e-07 3.3137844e-08 -394.99954 0 401400 -394.99954 -394.99954 -1.3588043e-09 2.3830923e-09 -4.7813099e-09 -1.6781952e-09 -394.99954 0 401500 -394.99954 -394.99954 1.7700769e-09 2.0462776e-09 -3.2646296e-12 3.2672177e-09 -394.99954 0 401539 -394.99954 -394.99954 -9.6742049e-09 -1.5994399e-08 -6.9271147e-09 -6.1011011e-09 -394.99954 0 Loop time of 1.15161 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998297886 -394.999543987 -394.999543987 Force two-norm initial, final = 0.305112 2.22501e-11 Force max component initial, final = 0.253437 1.92263e-11 Final line search alpha, max atom move = 1 1.92263e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94163 | 0.94163 | 0.94163 | 0.0 | 81.77 Neigh | 0.085396 | 0.085396 | 0.085396 | 0.0 | 7.42 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 2.99 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.08 Other | | 0.08905 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 205.966 Neighbor list builds = 172 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401539 -395.03357 -395.03357 -110.19026 -73.794562 49.80183 -306.57806 -395.03357 0 401600 -395.03549 -395.03549 34.845855 33.822784 22.114849 48.599931 -395.03549 0 401700 -395.03559 -395.03559 -0.14584357 -0.38730182 0.0097175912 -0.059946497 -395.03559 0 401800 -395.03559 -395.03559 -0.16227165 -0.47979186 -0.044533787 0.037510713 -395.03559 0 401900 -395.03559 -395.03559 -0.0029719123 -0.25926999 0.2410531 0.0093011495 -395.03559 0 402000 -395.03559 -395.03559 -0.0081002719 -0.006630405 -0.0135949 -0.004075511 -395.03559 0 402079 -395.03559 -395.03559 -0.0077574691 -0.0066038693 -0.0072919107 -0.0093766274 -395.03559 0 Loop time of 0.60455 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033573 -395.035592581 -395.035592581 Force two-norm initial, final = 0.400216 1.6571e-05 Force max component initial, final = 0.368494 1.12721e-05 Final line search alpha, max atom move = 1 1.12721e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51045 | 0.51045 | 0.51045 | 0.0 | 84.44 Neigh | 0.029155 | 0.029155 | 0.029155 | 0.0 | 4.82 Comm | 0.01738 | 0.01738 | 0.01738 | 0.0 | 2.87 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.08 Other | | 0.04698 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402079 -395.06875 -395.06875 -84.310672 -2.8716252 -2.0455474 -248.01484 -395.06875 0 402100 -395.06971 -395.06971 -10.917975 -8.6910833 -17.422272 -6.6405685 -395.06971 0 402200 -395.06987 -395.06987 -1.7107737 0.02670603 -3.5667072 -1.59232 -395.06987 0 402300 -395.06988 -395.06988 -0.55895433 -1.3368519 -0.57614924 0.23613814 -395.06988 0 402400 -395.06988 -395.06988 0.15701242 -0.15145387 0.86206205 -0.23957092 -395.06988 0 402500 -395.06988 -395.06988 0.0027437569 0.0040774626 0.01019115 -0.0060373419 -395.06988 0 402600 -395.06988 -395.06988 0.039655364 0.029782999 0.052160269 0.037022824 -395.06988 0 402700 -395.06988 -395.06988 0.00034494352 -0.00031646494 0.00019884587 0.0011524496 -395.06988 0 402800 -395.06988 -395.06988 -2.1940915e-06 1.205428e-05 6.4799471e-06 -2.5116501e-05 -395.06988 0 402900 -395.06988 -395.06988 -9.6293992e-08 -3.3499156e-07 -4.9080154e-08 9.5189733e-08 -395.06988 0 402964 -395.06988 -395.06988 -2.1766235e-09 -6.0965435e-09 7.2751009e-10 -1.1608371e-09 -395.06988 0 Loop time of 0.981952 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068747685 -395.069876586 -395.069876586 Force two-norm initial, final = 0.310842 1.19846e-11 Force max component initial, final = 0.298025 7.32386e-12 Final line search alpha, max atom move = 1 7.32386e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84682 | 0.84682 | 0.84682 | 0.0 | 86.24 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 2.77 Comm | 0.027493 | 0.027493 | 0.027493 | 0.0 | 2.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.08 Other | | 0.07952 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 402964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402964 -395.09499 -395.09499 -47.349665 84.552224 -45.380741 -181.22048 -395.09499 0 403000 -395.09552 -395.09552 6.6439687 3.2736325 11.601108 5.0571658 -395.09552 0 403100 -395.09556 -395.09556 4.9559845 3.9019839 2.8415608 8.1244089 -395.09556 0 403200 -395.09556 -395.09556 2.1599397 3.3869552 1.596785 1.496079 -395.09556 0 403300 -395.09556 -395.09556 0.39108399 0.69257084 0.43190781 0.048773317 -395.09556 0 403400 -395.09556 -395.09556 0.2036524 0.13810491 0.099896237 0.37295606 -395.09556 0 403500 -395.09556 -395.09556 0.22524519 0.08021862 0.43640907 0.15910788 -395.09556 0 403600 -395.09556 -395.09556 0.20747866 0.13587055 0.12724865 0.35931678 -395.09556 0 403700 -395.09556 -395.09556 0.0023981072 0.023738168 -0.072292015 0.055748168 -395.09556 0 403800 -395.09556 -395.09556 2.248372e-05 6.5230846e-05 1.8504579e-05 -1.6284265e-05 -395.09556 0 403809 -395.09556 -395.09556 -2.2973881e-06 -3.4641191e-06 -7.0391947e-06 3.6111494e-06 -395.09556 0 Loop time of 1.00198 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094985916 -395.09556355 -395.09556355 Force two-norm initial, final = 0.253717 4.63936e-08 Force max component initial, final = 0.217723 1.00262e-08 Final line search alpha, max atom move = 1 1.00262e-08 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85317 | 0.85317 | 0.85317 | 0.0 | 85.15 Neigh | 0.037435 | 0.037435 | 0.037435 | 0.0 | 3.74 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 2.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.08147 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403809 -395.10943 -395.10943 11.343854 209.33891 -62.569202 -112.73815 -395.10943 0 403900 -395.10969 -395.10969 -3.4188447 -1.4207721 -3.1303862 -5.7053757 -395.10969 0 404000 -395.10969 -395.10969 -0.15026269 -0.07958227 -0.082163975 -0.28904184 -395.10969 0 404100 -395.10969 -395.10969 -0.48050138 -0.37554705 -0.1985222 -0.8674349 -395.10969 0 404200 -395.10969 -395.10969 0.00068844244 0.044496706 0.027356185 -0.069787564 -395.10969 0 404300 -395.10969 -395.10969 0.0040712807 0.0033656035 0.0051770191 0.0036712195 -395.10969 0 404400 -395.10969 -395.10969 3.042434e-05 3.727371e-05 2.3862752e-05 3.0136558e-05 -395.10969 0 404500 -395.10969 -395.10969 1.2271821e-09 2.9717431e-08 5.2786652e-08 -7.8822537e-08 -395.10969 0 404600 -395.10969 -395.10969 -3.1644428e-09 -3.2026604e-08 1.8203194e-08 4.3300813e-09 -395.10969 0 404660 -395.10969 -395.10969 -1.4667808e-08 -8.7879211e-09 -2.3712233e-08 -1.1503269e-08 -395.10969 0 Loop time of 0.917849 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109429181 -395.109688282 -395.109688282 Force two-norm initial, final = 0.297249 3.43436e-11 Force max component initial, final = 0.251476 2.8489e-11 Final line search alpha, max atom move = 1 2.8489e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80715 | 0.80715 | 0.80715 | 0.0 | 87.94 Neigh | 0.01044 | 0.01044 | 0.01044 | 0.0 | 1.14 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.69 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.07464 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404660 -395.11359 -395.11359 40.377263 233.36716 -59.704956 -52.530415 -395.11359 0 404700 -395.11367 -395.11367 0.33587207 -0.47643287 0.91954791 0.56450117 -395.11367 0 404800 -395.11367 -395.11367 -0.44283596 -0.19396738 -0.19002679 -0.94451372 -395.11367 0 404900 -395.11367 -395.11367 -0.86996711 -0.7507608 -1.7529406 -0.10619991 -395.11367 0 405000 -395.11367 -395.11367 -0.35577519 0.20580942 -0.56942514 -0.70370985 -395.11367 0 405100 -395.11367 -395.11367 -0.042649037 -0.032498978 -0.11509278 0.019644644 -395.11367 0 405200 -395.11367 -395.11367 -0.0027028919 -0.0020600533 -0.0029437623 -0.0031048602 -395.11367 0 405300 -395.11367 -395.11367 -3.3218404e-07 -3.7745209e-07 9.0583054e-07 -1.5249306e-06 -395.11367 0 405400 -395.11367 -395.11367 4.030977e-09 -1.8981782e-08 -5.6155616e-08 8.7230329e-08 -395.11367 0 405500 -395.11367 -395.11367 -1.4989504e-09 -2.210774e-09 -2.1747619e-09 -1.1131533e-10 -395.11367 0 405504 -395.11367 -395.11367 -1.2130722e-09 -2.2787311e-09 -5.0959094e-09 3.7354239e-09 -395.11367 0 Loop time of 0.891856 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113587129 -395.113674608 -395.113674608 Force two-norm initial, final = 0.296345 8.77033e-12 Force max component initial, final = 0.280332 6.12273e-12 Final line search alpha, max atom move = 1 6.12273e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78786 | 0.78786 | 0.78786 | 0.0 | 88.34 Neigh | 0.0070214 | 0.0070214 | 0.0070214 | 0.0 | 0.79 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 2.67 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.09 Other | | 0.07216 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 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 : 405504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405504 -395.11149 -395.11149 36.195612 162.93162 -55.696519 1.3517312 -395.11149 0 405600 -395.11154 -395.11154 0.16368469 0.20513977 0.056814327 0.22909996 -395.11154 0 405700 -395.11154 -395.11154 -0.18713216 -0.44409286 -0.16168668 0.044383064 -395.11154 0 405800 -395.11154 -395.11154 0.09701444 -0.042255953 0.21793169 0.11536758 -395.11154 0 405900 -395.11154 -395.11154 0.00090309095 0.00011600376 0.0053036829 -0.0027104138 -395.11154 0 405915 -395.11154 -395.11154 0.0016295608 -0.044858455 -0.0018993466 0.051646484 -395.11154 0 Loop time of 0.444341 on 1 procs for 411 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 = -395.111491291 -395.111543267 -395.111543267 Force two-norm initial, final = 0.207446 8.42172e-05 Force max component initial, final = 0.195728 6.20482e-05 Final line search alpha, max atom move = 1 6.20482e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3938 | 0.3938 | 0.3938 | 0.0 | 88.63 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.40 Comm | 0.01182 | 0.01182 | 0.01182 | 0.0 | 2.66 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.08 Other | | 0.03647 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 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 : 405915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405915 -395.10544 -395.10544 24.764575 70.933913 -49.690089 53.049903 -395.10544 0 406000 -395.10561 -395.10561 -0.60869024 -0.61298653 0.40090234 -1.6139865 -395.10561 0 406100 -395.10561 -395.10561 -0.54376843 -0.51670367 -0.24943697 -0.86516466 -395.10561 0 406200 -395.10561 -395.10561 -0.65232563 -0.61284818 -0.99480177 -0.34932693 -395.10561 0 406300 -395.10561 -395.10561 0.37818833 -0.28275126 0.30763403 1.1096822 -395.10561 0 406400 -395.10561 -395.10561 0.2089393 0.26706776 -0.0010089077 0.36075905 -395.10561 0 406500 -395.10561 -395.10561 0.12185476 0.24239991 0.18346495 -0.060300583 -395.10561 0 406600 -395.10561 -395.10561 0.033541667 -0.012845531 0.050659761 0.062810769 -395.10561 0 406700 -395.10561 -395.10561 -0.0012012345 -3.8479157e-05 -0.0040172016 0.00045197726 -395.10561 0 406800 -395.10561 -395.10561 -1.9500672e-05 0.00011276951 -0.00015060175 -2.0669784e-05 -395.10561 0 406900 -395.10561 -395.10561 -1.9682232e-07 1.1270377e-06 5.3397806e-07 -2.2514827e-06 -395.10561 0 407000 -395.10561 -395.10561 7.5642719e-09 -9.6323307e-09 2.2786728e-08 9.5384183e-09 -395.10561 0 407093 -395.10561 -395.10561 1.125099e-09 -3.0299273e-09 1.799599e-11 6.3872284e-09 -395.10561 0 Loop time of 1.29287 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105444622 -395.105607763 -395.105607763 Force two-norm initial, final = 0.127415 9.02439e-12 Force max component initial, final = 0.0852173 7.6734e-12 Final line search alpha, max atom move = 1 7.6734e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 88.06 Neigh | 0.01198 | 0.01198 | 0.01198 | 0.0 | 0.93 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 2.71 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.08 Other | | 0.106 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 24 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 : 407093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407093 -395.09401 -395.09401 3.1514389 -32.647461 -41.624871 83.726649 -395.09401 0 407100 -395.09425 -395.09425 28.862402 31.886542 31.882827 22.817837 -395.09425 0 407200 -395.09431 -395.09431 1.3229451 -1.0059711 2.5795327 2.3952737 -395.09431 0 407300 -395.09431 -395.09431 0.75444832 -0.0015131389 -0.00054408265 2.2654022 -395.09431 0 407400 -395.09431 -395.09431 0.76906731 1.4162897 -0.082416429 0.97332868 -395.09431 0 407500 -395.09431 -395.09431 0.24706111 -0.051475522 -0.26624035 1.0588992 -395.09431 0 407600 -395.09431 -395.09431 0.0010292906 0.00099730802 0.0035264619 -0.0014358981 -395.09431 0 407700 -395.09431 -395.09431 1.7697157e-06 8.1077974e-07 1.0798066e-05 -6.2996985e-06 -395.09431 0 407800 -395.09431 -395.09431 -1.1110073e-08 1.1357963e-07 2.8632342e-07 -4.3323327e-07 -395.09431 0 407866 -395.09431 -395.09431 -2.4254384e-10 -6.9218584e-10 -1.0547402e-09 1.0192945e-09 -395.09431 0 Loop time of 0.851427 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094013607 -395.0943109 -395.0943109 Force two-norm initial, final = 0.130017 4.53539e-12 Force max component initial, final = 0.100593 1.26729e-12 Final line search alpha, max atom move = 1 1.26729e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74628 | 0.74628 | 0.74628 | 0.0 | 87.65 Neigh | 0.011553 | 0.011553 | 0.011553 | 0.0 | 1.36 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.08 Other | | 0.06955 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 407866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407866 -395.07273 -395.07273 -42.724972 -169.24937 -45.358971 86.433421 -395.07273 0 407900 -395.07307 -395.07307 -1.1738114 5.1251686 -10.030717 1.3841143 -395.07307 0 408000 -395.07308 -395.07308 -0.69709745 0.66534877 -2.1957825 -0.56085865 -395.07308 0 408100 -395.07308 -395.07308 0.078015768 0.57570155 0.27218659 -0.61384083 -395.07308 0 408200 -395.07308 -395.07308 -0.44324623 -0.72382507 -0.37982874 -0.22608487 -395.07308 0 408300 -395.07308 -395.07308 0.001879956 -0.0068969159 0.0054176096 0.0071191744 -395.07308 0 408400 -395.07308 -395.07308 1.6396226e-05 -4.0388561e-06 7.7860589e-05 -2.4633054e-05 -395.07308 0 408500 -395.07308 -395.07308 1.3504501e-06 2.1100347e-05 -6.6623294e-06 -1.0386667e-05 -395.07308 0 408600 -395.07308 -395.07308 -1.4950837e-09 -6.9195657e-08 -3.7744842e-08 1.0245525e-07 -395.07308 0 408700 -395.07308 -395.07308 2.1714256e-09 2.1939763e-09 3.0125496e-09 1.3077509e-09 -395.07308 0 408741 -395.07308 -395.07308 -6.0268272e-10 -5.3835078e-10 -5.3387174e-10 -7.3582565e-10 -395.07308 0 Loop time of 1.00644 on 1 procs for 875 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 = -395.072726279 -395.073078365 -395.073078365 Force two-norm initial, final = 0.241886 1.67487e-12 Force max component initial, final = 0.203351 8.83912e-13 Final line search alpha, max atom move = 1 8.83912e-13 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87925 | 0.87925 | 0.87925 | 0.0 | 87.36 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 1.65 Comm | 0.027206 | 0.027206 | 0.027206 | 0.0 | 2.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.08232 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408741 -395.03852 -395.03852 -54.058917 -229.55308 -57.899923 125.27625 -395.03852 0 408800 -395.03909 -395.03909 -6.3116329 -13.818393 3.639557 -8.7560622 -395.03909 0 408900 -395.0391 -395.0391 -0.39121322 -0.32581512 -0.41692945 -0.43089509 -395.0391 0 409000 -395.0391 -395.0391 -0.00063686281 -0.0015779 -0.00038488167 5.2193264e-05 -395.0391 0 409100 -395.0391 -395.0391 -0.00010100136 -0.00068621066 0.00057668381 -0.00019347721 -395.0391 0 409200 -395.0391 -395.0391 1.1091684e-07 1.7622795e-07 -1.8286572e-07 3.3938828e-07 -395.0391 0 409293 -395.0391 -395.0391 -1.8210662e-08 -1.5686552e-08 -2.014363e-08 -1.8801803e-08 -395.0391 0 Loop time of 0.605884 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038517512 -395.03909664 -395.03909664 Force two-norm initial, final = 0.330134 4.03484e-11 Force max component initial, final = 0.275796 2.41993e-11 Final line search alpha, max atom move = 1 2.41993e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51391 | 0.51391 | 0.51391 | 0.0 | 84.82 Neigh | 0.026083 | 0.026083 | 0.026083 | 0.0 | 4.30 Comm | 0.017721 | 0.017721 | 0.017721 | 0.0 | 2.92 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.08 Other | | 0.04761 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 52 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 : 409293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409293 -394.99445 -394.99445 26.303443 -119.5653 -58.613783 257.08942 -394.99445 0 409300 -394.99567 -394.99567 6.8749431 16.498762 25.339005 -21.212938 -394.99567 0 409400 -394.99602 -394.99602 -8.7514147 -10.450142 -12.055208 -3.7488942 -394.99602 0 409500 -394.99602 -394.99602 -0.72167692 -0.67428735 -0.44518085 -1.0455626 -394.99602 0 409600 -394.99602 -394.99602 0.037606461 0.00048343681 0.1354981 -0.023162151 -394.99602 0 409700 -394.99602 -394.99602 0.02148671 -0.036523654 0.20795213 -0.10696834 -394.99602 0 409800 -394.99602 -394.99602 0.17265137 0.45056305 -0.13774028 0.20513135 -394.99602 0 409900 -394.99602 -394.99602 -0.10873368 -0.23334331 -0.05310577 -0.039751957 -394.99602 0 410000 -394.99602 -394.99602 -0.012523273 -0.0075187887 -0.46584733 0.4357963 -394.99602 0 410100 -394.99602 -394.99602 1.9467826e-05 2.0060061e-05 -8.4187809e-05 0.00012253123 -394.99602 0 410200 -394.99602 -394.99602 -8.5627818e-08 -2.0389592e-07 -1.340805e-07 8.1092969e-08 -394.99602 0 410300 -394.99602 -394.99602 -1.7956676e-07 -2.1839128e-07 -1.5669214e-07 -1.6361688e-07 -394.99602 0 410388 -394.99602 -394.99602 -3.7256294e-09 -2.5618092e-09 -3.2765042e-09 -5.3385749e-09 -394.99602 0 Loop time of 1.22356 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.994450936 -394.996020157 -394.996020157 Force two-norm initial, final = 0.366781 9.37132e-12 Force max component initial, final = 0.308866 6.41231e-12 Final line search alpha, max atom move = 1 6.41231e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0644 | 1.0644 | 1.0644 | 0.0 | 86.99 Neigh | 0.022418 | 0.022418 | 0.022418 | 0.0 | 1.83 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 2.79 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.08 Other | | 0.1013 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 46 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 : 410388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410388 -394.94946 -394.94946 105.10028 -10.81243 -44.135765 370.24904 -394.94946 0 410400 -394.9516 -394.9516 -245.34791 -310.15068 -309.21616 -116.67688 -394.9516 0 410500 -394.95212 -394.95212 -6.7113065 -0.49887458 -21.209334 1.5742895 -394.95212 0 410600 -394.95214 -394.95214 0.43440286 1.569031 0.46064101 -0.72646342 -394.95214 0 410700 -394.95215 -394.95215 -0.21293932 -0.26040427 -0.13777261 -0.24064109 -394.95215 0 410800 -394.95215 -394.95215 0.00032907086 0.0043680343 -0.013022176 0.0096413547 -394.95215 0 410900 -394.95215 -394.95215 -0.0042724958 -0.0036570915 -0.0051615405 -0.0039988553 -394.95215 0 411000 -394.95215 -394.95215 -5.9282869e-05 -4.2106355e-05 -6.5035777e-05 -7.0706476e-05 -394.95215 0 411100 -394.95215 -394.95215 4.7606739e-07 4.8906038e-07 4.7008667e-07 4.690551e-07 -394.95215 0 411133 -394.95215 -394.95215 -7.7869709e-08 5.1315684e-07 -4.7897355e-07 -2.6779242e-07 -394.95215 0 Loop time of 0.837117 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949456371 -394.952145159 -394.952145159 Force two-norm initial, final = 0.472396 1.30425e-09 Force max component initial, final = 0.444857 6.16757e-10 Final line search alpha, max atom move = 1 6.16757e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7104 | 0.7104 | 0.7104 | 0.0 | 84.86 Neigh | 0.03599 | 0.03599 | 0.03599 | 0.0 | 4.30 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 2.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.06595 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 411133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411133 -394.90824 -394.90824 98.077498 0.1221323 -38.201791 332.31215 -394.90824 0 411200 -394.91018 -394.91018 11.079067 15.382851 23.42916 -5.5748086 -394.91018 0 411300 -394.91022 -394.91022 0.13634909 0.1367507 0.12778971 0.14450686 -394.91022 0 411400 -394.91022 -394.91022 0.081397019 0.076123406 0.11357815 0.054489499 -394.91022 0 411500 -394.91022 -394.91022 -0.15053297 0.6284707 -0.82480824 -0.25526138 -394.91022 0 411553 -394.91022 -394.91022 0.051990484 0.05670354 0.052694707 0.046573204 -394.91022 0 Loop time of 0.475139 on 1 procs for 420 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908242005 -394.91021892 -394.91021892 Force two-norm initial, final = 0.422329 0.000126696 Force max component initial, final = 0.399362 6.8162e-05 Final line search alpha, max atom move = 1 6.8162e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3861 | 0.3861 | 0.3861 | 0.0 | 81.26 Neigh | 0.039359 | 0.039359 | 0.039359 | 0.0 | 8.28 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 3.01 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.08 Other | | 0.03494 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411553 -394.86841 -394.86841 95.012408 6.9069001 -31.294526 309.42485 -394.86841 0 411600 -394.8699 -394.8699 -6.0840587 -11.607828 -5.3467504 -1.2975983 -394.8699 0 411700 -394.86994 -394.86994 -1.3814577 -5.3312264 1.4561559 -0.26930276 -394.86994 0 411800 -394.86995 -394.86995 -1.0302869 -1.069926 -1.6797641 -0.34117049 -394.86995 0 411900 -394.86995 -394.86995 -0.16878941 0.089784982 -0.14801349 -0.44813972 -394.86995 0 412000 -394.86995 -394.86995 -0.02606709 -0.014565317 -0.026082309 -0.037553643 -394.86995 0 412100 -394.86995 -394.86995 2.9668589e-06 8.463836e-06 -2.2803441e-05 2.3240182e-05 -394.86995 0 412193 -394.86995 -394.86995 6.9626009e-07 8.2017153e-07 1.2147637e-06 5.3845055e-08 -394.86995 0 Loop time of 0.702596 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868407475 -394.869946891 -394.869946891 Force two-norm initial, final = 0.390347 4.84789e-09 Force max component initial, final = 0.371926 1.46049e-09 Final line search alpha, max atom move = 1 1.46049e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59209 | 0.59209 | 0.59209 | 0.0 | 84.27 Neigh | 0.035044 | 0.035044 | 0.035044 | 0.0 | 4.99 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.05394 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 72 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 : 412193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412193 -394.8315 -394.8315 107.1306 37.55874 -20.086902 303.91997 -394.8315 0 412200 -394.83246 -394.83246 -47.29243 -10.777418 -14.096858 -117.00301 -394.83246 0 412300 -394.83283 -394.83283 9.2294105 6.3494714 13.124689 8.2140716 -394.83283 0 412400 -394.83283 -394.83283 -0.44846162 -0.64324028 0.019200931 -0.7213455 -394.83283 0 412500 -394.83283 -394.83283 -0.34504168 -0.27896631 -0.08772977 -0.66842896 -394.83283 0 412600 -394.83283 -394.83283 0.14839273 0.048580033 0.30114597 0.095452178 -394.83283 0 412700 -394.83283 -394.83283 0.03669221 0.059969649 0.11190799 -0.061801007 -394.83283 0 412800 -394.83283 -394.83283 0.013460327 0.025865908 -0.0065853927 0.021100467 -394.83283 0 412900 -394.83283 -394.83283 0.055687976 -0.082146486 0.069678258 0.17953216 -394.83283 0 413000 -394.83283 -394.83283 -2.2981429e-05 0.0023230182 -0.00054263476 -0.0018493278 -394.83283 0 413100 -394.83283 -394.83283 4.1879648e-07 4.0353377e-07 4.2726186e-07 4.2559382e-07 -394.83283 0 413200 -394.83283 -394.83283 4.8861996e-10 -4.5521882e-10 4.3866441e-09 -2.4655654e-09 -394.83283 0 413295 -394.83283 -394.83283 3.6819596e-09 2.8378753e-09 4.0564044e-09 4.1515991e-09 -394.83283 0 Loop time of 1.23567 on 1 procs for 1102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.831495404 -394.832833976 -394.832833976 Force two-norm initial, final = 0.382518 7.90146e-12 Force max component initial, final = 0.365374 4.99068e-12 Final line search alpha, max atom move = 1 4.99068e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 86.87 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 1.89 Comm | 0.034566 | 0.034566 | 0.034566 | 0.0 | 2.80 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.09 Other | | 0.103 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 49 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 : 413295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413295 -394.79993 -394.79993 116.48039 71.489293 -8.8642292 286.81612 -394.79993 0 413300 -394.80029 -394.80029 135.99155 -15.179333 -92.974756 516.12874 -394.80029 0 413400 -394.80102 -394.80102 9.4785028 7.3965349 10.565822 10.473152 -394.80102 0 413500 -394.80103 -394.80103 -0.30672709 -0.63085166 0.13044847 -0.41977807 -394.80103 0 413600 -394.80103 -394.80103 -0.092451964 -0.2347227 0.042285814 -0.084919003 -394.80103 0 413700 -394.80103 -394.80103 0.013028599 0.27053025 -0.2505194 0.019074945 -394.80103 0 413782 -394.80103 -394.80103 0.0012449034 0.0015067543 0.0015733659 0.00065458995 -394.80103 0 Loop time of 0.553688 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.79993255 -394.801031508 -394.801031508 Force two-norm initial, final = 0.366236 3.33242e-06 Force max component initial, final = 0.344879 1.89244e-06 Final line search alpha, max atom move = 1 1.89244e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46642 | 0.46642 | 0.46642 | 0.0 | 84.24 Neigh | 0.026908 | 0.026908 | 0.026908 | 0.0 | 4.86 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.09 Other | | 0.04376 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 58 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 : 413782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413782 -394.77587 -394.77587 116.3964 93.999 0.49066178 254.69953 -394.77587 0 413800 -394.77649 -394.77649 -63.705403 -79.578917 -26.082452 -85.454842 -394.77649 0 413900 -394.77664 -394.77664 -0.52136249 -0.95947998 0.010645751 -0.61525323 -394.77664 0 414000 -394.77665 -394.77665 -0.066376128 -0.1217177 0.013116037 -0.090526725 -394.77665 0 414100 -394.77665 -394.77665 -0.0068794149 -0.010332038 -0.0068945027 -0.0034117039 -394.77665 0 414200 -394.77665 -394.77665 -2.6618925e-05 -0.00047584359 -0.00020901024 0.00060499705 -394.77665 0 414300 -394.77665 -394.77665 -7.7485982e-07 -6.8933338e-07 -8.9598265e-07 -7.3926344e-07 -394.77665 0 414400 -394.77665 -394.77665 -1.9447806e-08 -3.4156743e-08 -6.5538601e-09 -1.7632814e-08 -394.77665 0 414500 -394.77665 -394.77665 -5.5063532e-09 -2.4783575e-09 -1.098968e-08 -3.0510224e-09 -394.77665 0 414517 -394.77665 -394.77665 3.1032026e-09 4.4037425e-09 3.3716446e-09 1.5342207e-09 -394.77665 0 Loop time of 0.798056 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.775873028 -394.77664865 -394.77664865 Force two-norm initial, final = 0.333736 7.09421e-12 Force max component initial, final = 0.306324 5.29699e-12 Final line search alpha, max atom move = 1 5.29699e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6727 | 0.6727 | 0.6727 | 0.0 | 84.29 Neigh | 0.037956 | 0.037956 | 0.037956 | 0.0 | 4.76 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.06332 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414517 -394.76079 -394.76079 97.801279 86.967116 4.3201483 202.11657 -394.76079 0 414600 -394.76118 -394.76118 -2.5161778 -1.879379 -3.2003998 -2.4687546 -394.76118 0 414700 -394.76119 -394.76119 0.081917394 -0.2056551 0.74720303 -0.29579574 -394.76119 0 414800 -394.76119 -394.76119 0.075735232 0.37365026 -0.39785659 0.25141202 -394.76119 0 414900 -394.76119 -394.76119 -0.014965804 0.0050013719 -0.13480391 0.084905128 -394.76119 0 415000 -394.76119 -394.76119 -0.019878259 -0.013517476 -0.063042182 0.016924883 -394.76119 0 415100 -394.76119 -394.76119 -0.036643749 -0.04268065 -0.0067621277 -0.060488469 -394.76119 0 415200 -394.76119 -394.76119 -0.0053365842 -0.001098159 0.0010916457 -0.016003239 -394.76119 0 415300 -394.76119 -394.76119 -4.0322041e-05 -8.9728094e-06 -9.0546018e-05 -2.1447297e-05 -394.76119 0 415400 -394.76119 -394.76119 -3.9213606e-08 -1.9757018e-07 -1.6399124e-07 2.439206e-07 -394.76119 0 415500 -394.76119 -394.76119 -2.2808408e-08 -3.3316357e-08 4.8330274e-10 -3.5592171e-08 -394.76119 0 415573 -394.76119 -394.76119 -7.9139547e-10 1.2901058e-09 -8.2828677e-10 -2.8360054e-09 -394.76119 0 Loop time of 1.10268 on 1 procs for 1056 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760785461 -394.761185236 -394.761185236 Force two-norm initial, final = 0.268456 4.11339e-12 Force max component initial, final = 0.243133 3.4115e-12 Final line search alpha, max atom move = 1 3.4115e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96016 | 0.96016 | 0.96016 | 0.0 | 87.07 Neigh | 0.021302 | 0.021302 | 0.021302 | 0.0 | 1.93 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 2.79 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.0893 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 44 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 : 415573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415573 -394.75496 -394.75496 56.054229 43.087031 3.5143667 121.56129 -394.75496 0 415600 -394.75504 -394.75504 4.6681793 3.9400717 4.8115545 5.2529115 -394.75504 0 415700 -394.75505 -394.75505 -0.27214636 -0.20250904 -0.86616035 0.2522303 -394.75505 0 415800 -394.75506 -394.75506 -0.24755067 0.098482365 -0.46577263 -0.37536175 -394.75506 0 415900 -394.75506 -394.75506 -0.46580187 0.089712295 -0.69135142 -0.79576648 -394.75506 0 416000 -394.75506 -394.75506 -0.00017931919 0.0019348346 -0.0066499496 0.0041771574 -394.75506 0 416100 -394.75506 -394.75506 -0.0095409256 -0.0083660567 -0.011910854 -0.008345866 -394.75506 0 416200 -394.75506 -394.75506 -2.5990253e-05 4.1883002e-05 -2.3552672e-05 -9.6301089e-05 -394.75506 0 416300 -394.75506 -394.75506 -1.1860038e-07 5.2682278e-06 -4.4058386e-06 -1.2181903e-06 -394.75506 0 416400 -394.75506 -394.75506 3.0165265e-10 7.7074626e-10 1.2175489e-09 -1.0833372e-09 -394.75506 0 416492 -394.75506 -394.75506 3.0225396e-09 6.2979781e-09 2.0987099e-09 6.7093082e-10 -394.75506 0 Loop time of 0.971098 on 1 procs for 919 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754955093 -394.755055331 -394.755055331 Force two-norm initial, final = 0.156271 8.06966e-12 Force max component initial, final = 0.146255 7.5778e-12 Final line search alpha, max atom move = 1 7.5778e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84917 | 0.84917 | 0.84917 | 0.0 | 87.44 Neigh | 0.014431 | 0.014431 | 0.014431 | 0.0 | 1.49 Comm | 0.026923 | 0.026923 | 0.026923 | 0.0 | 2.77 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.07959 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416492 -394.75805 -394.75805 5.8846362 -13.798506 4.4328845 27.01953 -394.75805 0 416500 -394.75809 -394.75809 -2.4839554 -2.1567687 -3.8568836 -1.4382138 -394.75809 0 416600 -394.75809 -394.75809 -1.377688 -0.32638785 -2.4699013 -1.336775 -394.75809 0 416700 -394.75809 -394.75809 -0.15561883 -0.22892634 -0.16551778 -0.07241236 -394.75809 0 416800 -394.75809 -394.75809 -0.16161421 -0.06235941 -0.21876964 -0.2037136 -394.75809 0 416900 -394.75809 -394.75809 -0.013140743 -0.08426798 0.095873759 -0.051028007 -394.75809 0 416989 -394.75809 -394.75809 -0.00015702999 -0.00043756808 -0.00023639828 0.00020287639 -394.75809 0 Loop time of 0.554358 on 1 procs for 497 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 = -394.758045985 -394.758094407 -394.758094407 Force two-norm initial, final = 0.0433327 4.05255e-06 Force max component initial, final = 0.0325111 7.97691e-07 Final line search alpha, max atom move = 1 7.97691e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48423 | 0.48423 | 0.48423 | 0.0 | 87.35 Neigh | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 1.35 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.78 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04664 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416989 -394.76986 -394.76986 -34.069024 -52.839418 11.252854 -60.620509 -394.76986 0 417000 -394.77008 -394.77008 -64.407999 -43.060362 -90.383727 -59.77991 -394.77008 0 417100 -394.77011 -394.77011 0.38140017 0.031933042 0.24513935 0.86712812 -394.77011 0 417200 -394.77011 -394.77011 0.27342147 0.49749116 0.55499817 -0.23222492 -394.77011 0 417300 -394.77011 -394.77011 0.1281827 -0.081437868 0.29927023 0.16671574 -394.77011 0 417400 -394.77011 -394.77011 0.0085179283 -0.01968471 0.014822304 0.030416191 -394.77011 0 417500 -394.77011 -394.77011 0.0051300863 0.0059526297 0.0059553273 0.003482302 -394.77011 0 417600 -394.77011 -394.77011 4.7036414e-05 0.00019583469 -0.00034028504 0.00028555959 -394.77011 0 417700 -394.77011 -394.77011 2.6661242e-06 -9.7134036e-05 0.00010623893 -1.1065235e-06 -394.77011 0 417800 -394.77011 -394.77011 1.7990078e-08 3.928727e-08 1.4992613e-08 -3.0964881e-10 -394.77011 0 417900 -394.77011 -394.77011 -1.1203825e-08 5.9361466e-09 -1.1659726e-08 -2.7887895e-08 -394.77011 0 417926 -394.77011 -394.77011 -8.1744806e-09 -6.703983e-09 -1.3937315e-08 -3.8821439e-09 -394.77011 0 Loop time of 1.04875 on 1 procs for 937 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.769855228 -394.770113869 -394.770113869 Force two-norm initial, final = 0.108721 1.93223e-11 Force max component initial, final = 0.0729406 1.67677e-11 Final line search alpha, max atom move = 1 1.67677e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91651 | 0.91651 | 0.91651 | 0.0 | 87.39 Neigh | 0.014538 | 0.014538 | 0.014538 | 0.0 | 1.39 Comm | 0.02908 | 0.02908 | 0.02908 | 0.0 | 2.77 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.08 Other | | 0.08752 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 417926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417926 -394.79013 -394.79013 -55.14635 -58.100424 25.32845 -132.66707 -394.79013 0 418000 -394.79071 -394.79071 -5.4730881 -14.108373 3.3020269 -5.612918 -394.79071 0 418100 -394.79073 -394.79073 -0.21851722 -0.05198989 -0.3879424 -0.21561936 -394.79073 0 418200 -394.79073 -394.79073 0.03804364 0.048990788 0.22828924 -0.16314911 -394.79073 0 418300 -394.79073 -394.79073 0.029671616 -0.10480697 0.22336321 -0.029541397 -394.79073 0 418400 -394.79073 -394.79073 0.085680194 0.10368129 0.062353044 0.091006245 -394.79073 0 418500 -394.79073 -394.79073 -0.071141791 -0.13142167 0.034030795 -0.11603449 -394.79073 0 418600 -394.79073 -394.79073 0.1039237 0.11761457 0.049300685 0.14485585 -394.79073 0 418700 -394.79073 -394.79073 -0.063702911 0.0013165467 -0.099506833 -0.092918447 -394.79073 0 418800 -394.79073 -394.79073 -0.013384033 -0.037470531 0.025151529 -0.027833097 -394.79073 0 418900 -394.79073 -394.79073 -0.0030906503 -0.023256655 0.0091789757 0.0048057287 -394.79073 0 419000 -394.79073 -394.79073 -0.0014675755 -0.0014774977 -0.0015379222 -0.0013873065 -394.79073 0 419100 -394.79073 -394.79073 -6.8617711e-08 -1.7738821e-07 -2.6289764e-08 -2.1751618e-09 -394.79073 0 419200 -394.79073 -394.79073 1.6878692e-08 1.0861606e-07 -1.8110181e-08 -3.9869803e-08 -394.79073 0 419300 -394.79073 -394.79073 4.1932865e-10 2.7555861e-09 3.2928138e-10 -1.8268815e-09 -394.79073 0 419330 -394.79073 -394.79073 -3.6940262e-10 -1.2750343e-10 2.8408361e-11 -1.0091128e-09 -394.79073 0 Loop time of 1.46742 on 1 procs for 1404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.790130227 -394.790727886 -394.790727886 Force two-norm initial, final = 0.189563 1.63277e-12 Force max component initial, final = 0.159615 1.21408e-12 Final line search alpha, max atom move = 1 1.21408e-12 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 87.46 Neigh | 0.019118 | 0.019118 | 0.019118 | 0.0 | 1.30 Comm | 0.041107 | 0.041107 | 0.041107 | 0.0 | 2.80 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.08 Other | | 0.1223 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419330 -394.81828 -394.81828 -63.658684 -40.172705 39.843631 -190.64698 -394.81828 0 419400 -394.81921 -394.81921 -5.1958161 2.1749549 -13.005689 -4.756714 -394.81921 0 419500 -394.81923 -394.81923 0.0058839235 -0.97211091 0.77410801 0.21565467 -394.81923 0 419600 -394.81923 -394.81923 -0.051240658 -0.24803184 0.013929221 0.080380641 -394.81923 0 419700 -394.81923 -394.81923 0.16795385 0.55039664 0.1153053 -0.1618404 -394.81923 0 419800 -394.81923 -394.81923 0.0057148441 -0.03698841 0.00096656144 0.053166381 -394.81923 0 419900 -394.81923 -394.81923 0.013269232 -0.057507107 0.18859139 -0.091276587 -394.81923 0 419959 -394.81923 -394.81923 -0.012694296 -0.037355391 -0.014534358 0.013806862 -394.81923 0 Loop time of 0.671187 on 1 procs for 629 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 = -394.818281495 -394.819234751 -394.819234751 Force two-norm initial, final = 0.253241 5.38243e-05 Force max component initial, final = 0.22934 4.49315e-05 Final line search alpha, max atom move = 1 4.49315e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57448 | 0.57448 | 0.57448 | 0.0 | 85.59 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 3.29 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 2.89 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05455 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419959 -394.85348 -394.85348 -70.256358 -18.36141 48.934558 -241.34222 -394.85348 0 420000 -394.85474 -394.85474 4.6056633 1.7520609 26.522014 -14.457085 -394.85474 0 420100 -394.85479 -394.85479 4.1095135 2.5175299 4.2891935 5.521817 -394.85479 0 420200 -394.8548 -394.8548 -0.25996285 -0.52769139 -0.10955053 -0.14264662 -394.8548 0 420300 -394.8548 -394.8548 -0.25248664 -0.18649607 -0.10753884 -0.46342501 -394.8548 0 420400 -394.8548 -394.8548 0.064988973 0.062998282 0.073633509 0.058335127 -394.8548 0 420500 -394.8548 -394.8548 0.00071872368 0.0010536437 0.0028484062 -0.0017458789 -394.8548 0 420600 -394.8548 -394.8548 -0.0059585575 -0.019971902 -0.0018092703 0.0039054997 -394.8548 0 420700 -394.8548 -394.8548 0.00064659287 0.00053452254 0.00049847963 0.00090677644 -394.8548 0 420800 -394.8548 -394.8548 -5.7472084e-08 -1.1470701e-08 -7.9888882e-08 -8.1056668e-08 -394.8548 0 420884 -394.8548 -394.8548 3.3977164e-09 3.4748121e-09 9.5947308e-10 5.7588641e-09 -394.8548 0 Loop time of 0.95684 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853476341 -394.854795717 -394.854795717 Force two-norm initial, final = 0.311784 8.79013e-12 Force max component initial, final = 0.290276 6.9272e-12 Final line search alpha, max atom move = 1 6.9272e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82039 | 0.82039 | 0.82039 | 0.0 | 85.74 Neigh | 0.030804 | 0.030804 | 0.030804 | 0.0 | 3.22 Comm | 0.02758 | 0.02758 | 0.02758 | 0.0 | 2.88 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.07708 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 65 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 : 420884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420884 -394.89496 -394.89496 -87.228901 -12.168596 49.228317 -298.74643 -394.89496 0 420900 -394.89655 -394.89655 -25.144363 -26.223931 -76.738017 27.528858 -394.89655 0 421000 -394.89681 -394.89681 -0.15498785 0.68251608 -1.5584234 0.41094377 -394.89681 0 421100 -394.89683 -394.89683 0.85527593 0.0019518899 1.1815292 1.3823467 -394.89683 0 421200 -394.89683 -394.89683 0.1159807 0.08163318 0.22001151 0.046297415 -394.89683 0 421300 -394.89683 -394.89683 -0.014008293 0.13958232 -0.056513585 -0.12509361 -394.89683 0 421302 -394.89683 -394.89683 -0.011432044 -0.027314378 -0.016653879 0.0096721247 -394.89683 0 Loop time of 0.47371 on 1 procs for 418 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894963652 -394.896826387 -394.896826387 Force two-norm initial, final = 0.380222 7.51051e-05 Force max component initial, final = 0.35925 3.28376e-05 Final line search alpha, max atom move = 1 3.28376e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38898 | 0.38898 | 0.38898 | 0.0 | 82.11 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 6.92 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 3.00 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.08 Other | | 0.03727 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 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 : 421302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421302 -394.94314 -394.94314 -117.3708 -12.310743 42.751154 -382.55281 -394.94314 0 421400 -394.94609 -394.94609 0.576334 -8.4089698 7.3506724 2.7872994 -394.94609 0 421500 -394.94613 -394.94613 -3.5750454 -8.3526674 -4.5746439 2.2021751 -394.94613 0 421600 -394.94613 -394.94613 0.67391692 1.5585688 0.098201773 0.36498014 -394.94613 0 421700 -394.94613 -394.94613 0.22314755 0.36249361 0.05083768 0.25611136 -394.94613 0 421800 -394.94613 -394.94613 0.0014498103 -0.034373566 0.092376527 -0.05365353 -394.94613 0 421869 -394.94613 -394.94613 -0.025048042 -0.027997808 -0.021347553 -0.025798764 -394.94613 0 Loop time of 0.645122 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.943138372 -394.946127436 -394.946127436 Force two-norm initial, final = 0.48135 5.88099e-05 Force max component initial, final = 0.45992 3.36473e-05 Final line search alpha, max atom move = 1 3.36473e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52145 | 0.52145 | 0.52145 | 0.0 | 80.83 Neigh | 0.052616 | 0.052616 | 0.052616 | 0.0 | 8.16 Comm | 0.02004 | 0.02004 | 0.02004 | 0.0 | 3.11 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.08 Other | | 0.05038 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23868 ave 23868 max 23868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23868 Ave neighs/atom = 205.759 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421869 -394.99949 -394.99949 -100.23809 52.106302 45.015989 -397.83657 -394.99949 0 421900 -395.00204 -395.00204 -23.780663 -27.81616 -12.294271 -31.231559 -395.00204 0 422000 -395.0023 -395.0023 1.32972 -0.045990808 0.81652493 3.2186259 -395.0023 0 422100 -395.00231 -395.00231 2.9376862 0.94746468 5.0407598 2.8248342 -395.00231 0 422200 -395.00231 -395.00231 -1.0970735 -0.9807507 -1.5017163 -0.80875339 -395.00231 0 422300 -395.00231 -395.00231 0.0048958154 0.0040711138 0.0054049645 0.0052113678 -395.00231 0 422400 -395.00231 -395.00231 -3.0432804e-06 3.0976893e-05 4.7845099e-06 -4.4891244e-05 -395.00231 0 422500 -395.00231 -395.00231 -1.328969e-09 -1.2307541e-08 -9.6866808e-09 1.8007314e-08 -395.00231 0 422600 -395.00231 -395.00231 -1.9473988e-08 -1.4967292e-08 -2.5106702e-08 -1.8347969e-08 -395.00231 0 422609 -395.00231 -395.00231 -3.7365798e-09 -6.0461455e-09 -1.974875e-09 -3.1887188e-09 -395.00231 0 Loop time of 0.813779 on 1 procs for 740 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 = -394.999488971 -395.002309559 -395.002309559 Force two-norm initial, final = 0.503323 9.0237e-12 Force max component initial, final = 0.478141 7.26353e-12 Final line search alpha, max atom move = 1 7.26353e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67334 | 0.67334 | 0.67334 | 0.0 | 82.74 Neigh | 0.048286 | 0.048286 | 0.048286 | 0.0 | 5.93 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 3.06 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.06647 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 205.914 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422609 -395.05513 -395.05513 -3.4954422 200.19817 51.174309 -261.85881 -395.05513 0 422700 -395.05625 -395.05625 -6.8535113 -10.998775 -1.9641389 -7.59762 -395.05625 0 422800 -395.05627 -395.05627 -0.052509088 0.56595811 -0.5672118 -0.15627357 -395.05627 0 422900 -395.05627 -395.05627 -0.019941215 0.57274885 -0.56687975 -0.065692747 -395.05627 0 423000 -395.05627 -395.05627 0.01819776 0.075564487 0.00062241043 -0.021593618 -395.05627 0 423100 -395.05627 -395.05627 -0.035785561 -0.067109225 -0.1058795 0.065632037 -395.05627 0 423200 -395.05627 -395.05627 -0.060835087 -0.060999973 -0.068160607 -0.053344681 -395.05627 0 423300 -395.05627 -395.05627 -0.023482429 0.0019350065 -0.024197254 -0.048185041 -395.05627 0 423400 -395.05627 -395.05627 -6.369202e-05 -5.0539493e-05 -7.3279482e-05 -6.7257085e-05 -395.05627 0 423500 -395.05627 -395.05627 2.8015424e-08 -5.2336694e-08 1.1761045e-07 1.8772517e-08 -395.05627 0 423587 -395.05627 -395.05627 2.0809953e-09 2.3513158e-09 4.8271186e-09 -9.3544859e-10 -395.05627 0 Loop time of 1.07142 on 1 procs for 978 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 = -395.055133579 -395.056274991 -395.056274991 Force two-norm initial, final = 0.410242 6.98171e-12 Force max component initial, final = 0.314637 5.79971e-12 Final line search alpha, max atom move = 1 5.79971e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90694 | 0.90694 | 0.90694 | 0.0 | 84.65 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.29 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.82 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.08 Other | | 0.1086 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 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 : 423587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423587 -395.10013 -395.10013 15.913485 200.76936 41.453277 -194.48218 -395.10013 0 423600 -395.10066 -395.10066 -5.6039894 -12.621151 -5.554738 1.3639208 -395.10066 0 423700 -395.10077 -395.10077 -0.30306178 -1.000237 0.40109409 -0.31004247 -395.10077 0 423800 -395.10077 -395.10077 -0.064158213 -0.058944578 0.0083971048 -0.14192717 -395.10077 0 423900 -395.10077 -395.10077 -0.014024702 0.023188209 -0.0015128595 -0.063749455 -395.10077 0 423963 -395.10077 -395.10077 -0.020355099 -0.040927534 0.10223062 -0.12236838 -395.10077 0 Loop time of 0.531317 on 1 procs for 376 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100128499 -395.10077355 -395.10077355 Force two-norm initial, final = 0.345358 0.000200473 Force max component initial, final = 0.241221 0.000147066 Final line search alpha, max atom move = 1 0.000147066 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44488 | 0.44488 | 0.44488 | 0.0 | 83.73 Neigh | 0.028569 | 0.028569 | 0.028569 | 0.0 | 5.38 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 2.51 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.04406 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423963 -395.13562 -395.13562 -23.986091 78.703101 34.211284 -184.87266 -395.13562 0 424000 -395.13616 -395.13616 -1.884311 -2.290583 -4.298417 0.93606704 -395.13616 0 424100 -395.13619 -395.13619 1.0693789 -0.28607284 2.0549912 1.4392183 -395.13619 0 424200 -395.13619 -395.13619 0.079574837 0.069339507 0.052096882 0.11728812 -395.13619 0 424300 -395.13619 -395.13619 0.044633839 -0.044172585 0.075156434 0.10291767 -395.13619 0 424400 -395.13619 -395.13619 -0.0042929747 -0.00096133637 -0.0013553048 -0.010562283 -395.13619 0 424500 -395.13619 -395.13619 -0.00011143227 -5.7482858e-07 -1.3658776e-06 -0.00033235609 -395.13619 0 424600 -395.13619 -395.13619 -4.3110213e-07 -2.6968231e-08 1.2875878e-07 -1.395097e-06 -395.13619 0 424700 -395.13619 -395.13619 -2.1195897e-07 -6.9357698e-08 -4.5264856e-07 -1.1387066e-07 -395.13619 0 424800 -395.13619 -395.13619 -7.3758279e-09 -5.4830855e-09 -5.2803365e-09 -1.1364062e-08 -395.13619 0 424900 -395.13619 -395.13619 3.7091681e-10 5.0373153e-10 -9.3119165e-10 1.5402106e-09 -395.13619 0 424926 -395.13619 -395.13619 3.769484e-09 4.3699866e-09 1.7939712e-09 5.1444941e-09 -395.13619 0 Loop time of 1.28805 on 1 procs for 963 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13561626 -395.136194548 -395.136194548 Force two-norm initial, final = 0.251741 8.42934e-12 Force max component initial, final = 0.222117 6.182e-12 Final line search alpha, max atom move = 1 6.182e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 88.27 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 1.65 Comm | 0.031759 | 0.031759 | 0.031759 | 0.0 | 2.47 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.07 Other | | 0.09695 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 Neighbor list builds = 48 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 : 424926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424926 -395.16543 -395.16543 -49.584777 -26.374983 38.075964 -160.45531 -395.16543 0 425000 -395.16583 -395.16583 -1.1968166 -0.53333044 -0.77488913 -2.2822302 -395.16583 0 425100 -395.16584 -395.16584 0.14311453 0.0026895375 0.21960315 0.20705092 -395.16584 0 425200 -395.16584 -395.16584 0.03840289 0.010797386 0.099493649 0.0049176338 -395.16584 0 425300 -395.16584 -395.16584 0.0057452005 0.0040226252 -0.0077528832 0.020965859 -395.16584 0 425400 -395.16584 -395.16584 -0.00018592445 0.0017195607 0.00019254154 -0.0024698755 -395.16584 0 425500 -395.16584 -395.16584 -1.0693747e-05 0.00019327828 9.1704729e-05 -0.00031706426 -395.16584 0 425600 -395.16584 -395.16584 -1.5124893e-06 6.5275818e-06 -1.4749466e-05 3.6844168e-06 -395.16584 0 425700 -395.16584 -395.16584 -8.9038543e-08 -1.1764746e-07 -7.9517971e-08 -6.9950198e-08 -395.16584 0 425800 -395.16584 -395.16584 -2.1067227e-10 -4.6427004e-10 -1.5453681e-11 -1.5229308e-10 -395.16584 0 425814 -395.16584 -395.16584 -7.8986213e-10 -1.4427187e-09 -1.6757626e-10 -7.5929147e-10 -395.16584 0 Loop time of 1.1708 on 1 procs for 888 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165428979 -395.1658389 -395.1658389 Force two-norm initial, final = 0.20619 3.48011e-12 Force max component initial, final = 0.192764 1.73302e-12 Final line search alpha, max atom move = 1 1.73302e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 85.96 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 2.31 Comm | 0.031826 | 0.031826 | 0.031826 | 0.0 | 2.72 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.08 Other | | 0.1044 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425814 -395.19034 -395.19034 -62.629476 -119.62637 42.248616 -110.51068 -395.19034 0 425900 -395.1905 -395.1905 3.9588113 3.2266004 4.0756185 4.574215 -395.1905 0 426000 -395.1905 -395.1905 -0.055575042 0.10003448 -0.20604633 -0.060713268 -395.1905 0 426100 -395.1905 -395.1905 -0.01762604 0.012028641 -0.024177251 -0.040729511 -395.1905 0 426200 -395.1905 -395.1905 0.016119851 0.13517337 0.029875108 -0.11668892 -395.1905 0 426300 -395.1905 -395.1905 -0.00011712549 0.0085185682 -0.001504451 -0.0073654937 -395.1905 0 426400 -395.1905 -395.1905 -0.00013145725 -0.00050608112 1.3800117e-05 9.7909259e-05 -395.1905 0 426500 -395.1905 -395.1905 -7.4266619e-07 -6.4384747e-07 -9.1388404e-07 -6.7026704e-07 -395.1905 0 426600 -395.1905 -395.1905 -2.3070447e-09 4.483528e-10 -3.693966e-09 -3.6755208e-09 -395.1905 0 426700 -395.1905 -395.1905 4.2104705e-10 3.0642972e-10 2.0449808e-09 -1.0882694e-09 -395.1905 0 426762 -395.1905 -395.1905 -1.681273e-09 -9.6775289e-10 -1.8960067e-09 -2.1800593e-09 -395.1905 0 Loop time of 1.39322 on 1 procs for 948 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.190341197 -395.190501023 -395.190501023 Force two-norm initial, final = 0.203952 3.75613e-12 Force max component initial, final = 0.143698 2.61872e-12 Final line search alpha, max atom move = 1 2.61872e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2041 | 1.2041 | 1.2041 | 0.0 | 86.43 Neigh | 0.016602 | 0.016602 | 0.016602 | 0.0 | 1.19 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 2.57 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.08 Other | | 0.1355 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24016 ave 24016 max 24016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24016 Ave neighs/atom = 207.034 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426762 -395.20697 -395.20697 -63.217873 -195.19752 48.171529 -42.627633 -395.20697 0 426800 -395.20702 -395.20702 -1.8014829 -0.3919025 -1.4290566 -3.5834897 -395.20702 0 426900 -395.20702 -395.20702 -1.0927509 -1.7884633 -0.73951728 -0.75027221 -395.20702 0 427000 -395.20702 -395.20702 -0.44046148 -0.078906174 -1.0131921 -0.22928616 -395.20702 0 427100 -395.20702 -395.20702 -0.63622964 -0.2830504 -0.53210564 -1.0935329 -395.20702 0 427200 -395.20702 -395.20702 0.0027591507 0.013651738 -0.003060534 -0.0023137515 -395.20702 0 427300 -395.20702 -395.20702 2.6095001e-05 -4.032746e-05 4.9580257e-05 6.9032205e-05 -395.20702 0 427400 -395.20702 -395.20702 6.5968949e-05 8.995772e-05 3.9032407e-05 6.8916721e-05 -395.20702 0 427500 -395.20702 -395.20702 1.4177201e-08 -1.4517672e-07 2.4934377e-07 -6.1635448e-08 -395.20702 0 427600 -395.20702 -395.20702 1.3878628e-09 2.3547768e-10 4.1391638e-09 -2.1105302e-10 -395.20702 0 427636 -395.20702 -395.20702 2.265972e-08 1.0376611e-08 5.0174518e-08 7.4280302e-09 -395.20702 0 Loop time of 1.11419 on 1 procs for 874 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 = -395.206973718 -395.207022891 -395.207022891 Force two-norm initial, final = 0.247052 6.27194e-11 Force max component initial, final = 0.234451 6.02495e-11 Final line search alpha, max atom move = 1 6.02495e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97105 | 0.97105 | 0.97105 | 0.0 | 87.15 Neigh | 0.0056703 | 0.0056703 | 0.0056703 | 0.0 | 0.51 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 2.88 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.09 Other | | 0.1042 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 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 : 427636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427636 -395.20998 -395.20998 -35.552485 -202.25537 57.027514 38.570403 -395.20998 0 427700 -395.21013 -395.21013 -2.3505264 -1.6533056 -2.363643 -3.0346306 -395.21013 0 427800 -395.21013 -395.21013 -1.1639549 -0.77451736 -0.78474817 -1.9325992 -395.21013 0 427900 -395.21013 -395.21013 -0.86019878 -0.40643337 -0.69173621 -1.4824267 -395.21013 0 428000 -395.21013 -395.21013 0.043379176 -0.22154744 0.146527 0.20515797 -395.21013 0 428100 -395.21013 -395.21013 0.0019172464 -0.042752262 -0.012091136 0.060595137 -395.21013 0 428200 -395.21013 -395.21013 0.010678334 -0.0081846605 0.027335682 0.012883979 -395.21013 0 428300 -395.21013 -395.21013 0.010405043 0.007015014 0.011669876 0.01253024 -395.21013 0 428363 -395.21013 -395.21013 0.0001768443 -0.00014797988 -0.00013677292 0.0008152857 -395.21013 0 Loop time of 0.836793 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209979621 -395.210131468 -395.210131468 Force two-norm initial, final = 0.258935 1.22669e-06 Force max component initial, final = 0.242908 9.79033e-07 Final line search alpha, max atom move = 1 9.79033e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72652 | 0.72652 | 0.72652 | 0.0 | 86.82 Neigh | 0.008507 | 0.008507 | 0.008507 | 0.0 | 1.02 Comm | 0.024262 | 0.024262 | 0.024262 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.09 Other | | 0.07663 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428363 -395.19595 -395.19595 23.632822 -104.38865 47.654817 127.63229 -395.19595 0 428400 -395.19635 -395.19635 -5.2939473 3.7780968 -1.3534748 -18.306464 -395.19635 0 428500 -395.19636 -395.19636 0.52998962 1.4519407 0.6714626 -0.5334345 -395.19636 0 428600 -395.19636 -395.19636 0.53982267 0.98652469 0.46653467 0.16640865 -395.19636 0 428700 -395.19636 -395.19636 0.25584562 0.69282041 -0.0077597357 0.082476185 -395.19636 0 428800 -395.19636 -395.19636 -0.26590071 0.054258009 -0.55832428 -0.29363585 -395.19636 0 428900 -395.19636 -395.19636 -0.034813168 0.023244181 -0.089595209 -0.038088476 -395.19636 0 429000 -395.19636 -395.19636 -0.012323168 0.010186044 -0.033075183 -0.014080365 -395.19636 0 429100 -395.19636 -395.19636 -0.0001941601 -0.00014744434 -0.00023644408 -0.00019859188 -395.19636 0 429200 -395.19636 -395.19636 -4.2068512e-07 -8.4535463e-07 -6.3078356e-07 2.1408282e-07 -395.19636 0 429284 -395.19636 -395.19636 2.7102169e-08 3.1955781e-08 7.3611901e-10 4.8614607e-08 -395.19636 0 Loop time of 1.16661 on 1 procs for 921 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.19595496 -395.196357325 -395.196357325 Force two-norm initial, final = 0.215514 7.0145e-11 Force max component initial, final = 0.15328 5.8378e-11 Final line search alpha, max atom move = 1 5.8378e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 86.10 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 1.57 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 2.90 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.09 Other | | 0.1088 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 429284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429284 -395.15357 -395.15357 99.535118 77.912054 -11.96051 232.65381 -395.15357 0 429300 -395.15411 -395.15411 52.048893 40.128526 88.626292 27.39186 -395.15411 0 429400 -395.1542 -395.1542 -5.2495556 -3.707727 -3.3676929 -8.6732469 -395.1542 0 429500 -395.15421 -395.15421 0.011343002 0.026796005 0.0027295536 0.0045034485 -395.15421 0 429600 -395.15421 -395.15421 0.0042692986 -0.0075450928 -0.032028656 0.052381645 -395.15421 0 429700 -395.15421 -395.15421 -0.021320522 -0.018155097 -0.025332784 -0.020473685 -395.15421 0 429800 -395.15421 -395.15421 0.00050152661 0.00041544673 0.00060696258 0.00048217052 -395.15421 0 429900 -395.15421 -395.15421 -7.1381329e-07 3.7425547e-06 -1.5263433e-06 -4.3576513e-06 -395.15421 0 430000 -395.15421 -395.15421 -2.206005e-08 -2.1258462e-08 -2.0940497e-08 -2.3981192e-08 -395.15421 0 430075 -395.15421 -395.15421 -5.7045758e-10 -2.5040951e-09 -9.1833804e-09 9.9761028e-09 -395.15421 0 Loop time of 0.961654 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153566407 -395.154205571 -395.154205571 Force two-norm initial, final = 0.303743 1.78312e-11 Force max component initial, final = 0.279416 1.19805e-11 Final line search alpha, max atom move = 1 1.19805e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82245 | 0.82245 | 0.82245 | 0.0 | 85.53 Neigh | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.28 Comm | 0.028631 | 0.028631 | 0.028631 | 0.0 | 2.98 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.08758 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 38 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 : 430075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430075 -395.12058 -395.12058 52.553173 -43.821376 -18.569956 220.05085 -395.12058 0 430100 -395.12142 -395.12142 -15.992523 -19.442795 -10.816096 -17.718679 -395.12142 0 430200 -395.12148 -395.12148 -4.8152624 -7.046913 -1.470914 -5.9279601 -395.12148 0 430300 -395.12148 -395.12148 -0.23061321 -0.23456844 -0.20930905 -0.24796216 -395.12148 0 430400 -395.12148 -395.12148 -0.014824191 -0.055034921 0.039514081 -0.028951733 -395.12148 0 430500 -395.12148 -395.12148 -0.0050736344 -0.0085706412 0.033418334 -0.040068596 -395.12148 0 430535 -395.12148 -395.12148 -0.0001993073 0.00074484721 -0.0028727171 0.001529948 -395.12148 0 Loop time of 0.600087 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120578277 -395.12147807 -395.12147807 Force two-norm initial, final = 0.285625 4.76092e-06 Force max component initial, final = 0.264315 3.45094e-06 Final line search alpha, max atom move = 1 3.45094e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5018 | 0.5018 | 0.5018 | 0.0 | 83.62 Neigh | 0.025604 | 0.025604 | 0.025604 | 0.0 | 4.27 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 3.03 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.09 Other | | 0.0539 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 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 : 430535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430535 -395.07891 -395.07891 93.860742 16.473632 -58.162991 323.27159 -395.07891 0 430600 -395.08063 -395.08063 -1.6131074 -1.1344256 -1.9997897 -1.7051069 -395.08063 0 430700 -395.08066 -395.08066 0.18170401 -0.22640323 0.59372953 0.17778572 -395.08066 0 430800 -395.08066 -395.08066 -0.24922122 -0.59197605 -0.31655146 0.16086385 -395.08066 0 430900 -395.08066 -395.08066 -0.024445677 0.0014810319 -0.059541822 -0.01527624 -395.08066 0 431000 -395.08066 -395.08066 -0.014637612 -0.014802677 -0.013311356 -0.015798804 -395.08066 0 431100 -395.08066 -395.08066 -0.00025431235 -0.0001979945 -0.00029255828 -0.00027238426 -395.08066 0 431200 -395.08066 -395.08066 -5.557572e-06 -1.7755503e-06 -1.8017969e-05 3.1208029e-06 -395.08066 0 431300 -395.08066 -395.08066 4.3553189e-09 4.6861035e-10 9.0808938e-09 3.5164527e-09 -395.08066 0 431400 -395.08066 -395.08066 3.1491194e-09 -4.0495701e-09 1.4701513e-08 -1.2045851e-09 -395.08066 0 431484 -395.08066 -395.08066 3.3787086e-09 -4.1820233e-09 7.0418942e-10 1.361396e-08 -395.08066 0 Loop time of 1.23099 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078907557 -395.080660254 -395.080660254 Force two-norm initial, final = 0.413345 1.73194e-11 Force max component initial, final = 0.388329 1.63509e-11 Final line search alpha, max atom move = 1 1.63509e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 84.40 Neigh | 0.041528 | 0.041528 | 0.041528 | 0.0 | 3.37 Comm | 0.036933 | 0.036933 | 0.036933 | 0.0 | 3.00 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.08 Other | | 0.1124 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 431484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431484 -395.03628 -395.03628 95.310912 42.643769 -88.749699 332.03867 -395.03628 0 431500 -395.03771 -395.03771 -95.269349 -25.577175 -171.41626 -88.814609 -395.03771 0 431600 -395.03794 -395.03794 -0.99528197 -1.7800173 -1.6116204 0.40579175 -395.03794 0 431700 -395.03795 -395.03795 -2.4509638 -3.2090105 -0.78086902 -3.3630118 -395.03795 0 431800 -395.03795 -395.03795 0.087451714 0.10885469 0.068159145 0.08534131 -395.03795 0 431900 -395.03795 -395.03795 0.036715565 0.026930864 0.047741584 0.035474247 -395.03795 0 432000 -395.03795 -395.03795 -0.00028729107 -0.00023224557 -0.00041065837 -0.00021896926 -395.03795 0 432100 -395.03795 -395.03795 3.3433432e-07 7.1629809e-07 4.7564941e-07 -1.8894453e-07 -395.03795 0 432103 -395.03795 -395.03795 1.6102474e-07 7.2897478e-08 2.1910392e-07 1.9107283e-07 -395.03795 0 Loop time of 0.792233 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 = -395.036280554 -395.037947201 -395.037947201 Force two-norm initial, final = 0.432611 1.18761e-09 Force max component initial, final = 0.39892 2.63328e-10 Final line search alpha, max atom move = 1 2.63328e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64474 | 0.64474 | 0.64474 | 0.0 | 81.38 Neigh | 0.054415 | 0.054415 | 0.054415 | 0.0 | 6.87 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 3.10 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.06772 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 89 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 : 432103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432103 -394.99294 -394.99294 60.738197 25.691369 -98.156015 254.67924 -394.99294 0 432200 -394.99385 -394.99385 3.1341216 4.3913068 1.8650213 3.1460366 -394.99385 0 432300 -394.99385 -394.99385 0.21607754 0.66530634 0.30955209 -0.3266258 -394.99385 0 432400 -394.99385 -394.99385 0.024847634 0.032694852 0.0040539619 0.037794088 -394.99385 0 432500 -394.99385 -394.99385 0.014096013 0.021036012 0.017700361 0.0035516651 -394.99385 0 432600 -394.99385 -394.99385 0.00016139083 0.00012680506 0.0001729697 0.00018439774 -394.99385 0 432700 -394.99385 -394.99385 2.2701477e-05 4.6308242e-05 1.4907755e-05 6.8884355e-06 -394.99385 0 432800 -394.99385 -394.99385 6.341585e-06 6.805099e-06 7.0475067e-06 5.1721492e-06 -394.99385 0 432900 -394.99385 -394.99385 -5.6682794e-08 -6.0848553e-08 -4.5840536e-08 -6.3359294e-08 -394.99385 0 432924 -394.99385 -394.99385 -1.2779773e-10 -7.919239e-12 1.2338344e-10 -4.9885739e-10 -394.99385 0 Loop time of 0.995125 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99294349 -394.993850935 -394.993850935 Force two-norm initial, final = 0.340459 1.51145e-12 Force max component initial, final = 0.306022 5.99328e-13 Final line search alpha, max atom move = 1 5.99328e-13 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84694 | 0.84694 | 0.84694 | 0.0 | 85.11 Neigh | 0.029898 | 0.029898 | 0.029898 | 0.0 | 3.00 Comm | 0.029283 | 0.029283 | 0.029283 | 0.0 | 2.94 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08798 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 432924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432924 -394.94944 -394.94944 62.752565 33.634248 -72.169032 226.79248 -394.94944 0 433000 -394.95009 -394.95009 -2.7491933 -1.0989547 -3.6438191 -3.5048061 -394.95009 0 433100 -394.95011 -394.95011 -0.69814174 -0.6203379 -0.43478821 -1.0392991 -394.95011 0 433200 -394.95011 -394.95011 0.026362464 -0.11542517 -0.077032702 0.27154526 -394.95011 0 433300 -394.95011 -394.95011 -0.020376253 0.031560726 -0.041274782 -0.051414701 -394.95011 0 433400 -394.95011 -394.95011 0.002721156 0.0031182969 0.0019120844 0.0031330867 -394.95011 0 433500 -394.95011 -394.95011 2.7089759e-06 3.2555756e-05 -4.2862111e-05 1.8433282e-05 -394.95011 0 433600 -394.95011 -394.95011 1.5964882e-08 1.2397838e-07 -3.5251428e-08 -4.0832307e-08 -394.95011 0 433700 -394.95011 -394.95011 1.0820522e-08 2.9089455e-08 -8.5631769e-09 1.1935288e-08 -394.95011 0 433753 -394.95011 -394.95011 -1.0184874e-08 -4.1045135e-08 1.4166389e-08 -3.6758756e-09 -394.95011 0 Loop time of 1.07961 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949444416 -394.950106996 -394.950106996 Force two-norm initial, final = 0.297354 5.28698e-11 Force max component initial, final = 0.272539 4.93275e-11 Final line search alpha, max atom move = 1 4.93275e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91291 | 0.91291 | 0.91291 | 0.0 | 84.56 Neigh | 0.036502 | 0.036502 | 0.036502 | 0.0 | 3.38 Comm | 0.032107 | 0.032107 | 0.032107 | 0.0 | 2.97 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.09 Other | | 0.09698 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 59 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 : 433753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433753 -394.9102 -394.9102 78.002365 50.414935 -36.688807 220.28097 -394.9102 0 433800 -394.91072 -394.91072 -41.64688 -34.144377 -38.427993 -52.36827 -394.91072 0 433900 -394.91075 -394.91075 0.73407713 0.78837502 -0.14828809 1.5621445 -394.91075 0 434000 -394.91075 -394.91075 0.26283856 0.56439644 -0.076021589 0.30014084 -394.91075 0 434100 -394.91075 -394.91075 0.43766998 0.59523886 0.95970439 -0.24193329 -394.91075 0 434200 -394.91075 -394.91075 -0.015014131 -0.058388332 -0.031464443 0.044810382 -394.91075 0 434300 -394.91075 -394.91075 0.049535718 0.048143324 0.056358377 0.044105451 -394.91075 0 434400 -394.91075 -394.91075 -0.002550701 0.0072032371 -0.0025969311 -0.012258409 -394.91075 0 434500 -394.91075 -394.91075 -0.0048201922 -0.0030295342 -0.0062335378 -0.0051975046 -394.91075 0 434600 -394.91075 -394.91075 -1.386424e-06 -3.7180553e-06 -1.801981e-05 1.7578593e-05 -394.91075 0 434700 -394.91075 -394.91075 -1.3930278e-08 8.0212193e-09 -2.5467184e-08 -2.4344868e-08 -394.91075 0 434709 -394.91075 -394.91075 1.111975e-08 2.8011404e-08 -2.5410145e-08 3.075799e-08 -394.91075 0 Loop time of 1.23791 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.910195547 -394.910747459 -394.910747459 Force two-norm initial, final = 0.281669 5.88591e-11 Force max component initial, final = 0.264741 3.69632e-11 Final line search alpha, max atom move = 1 3.69632e-11 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 85.41 Neigh | 0.032947 | 0.032947 | 0.032947 | 0.0 | 2.66 Comm | 0.035906 | 0.035906 | 0.035906 | 0.0 | 2.90 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.09 Other | | 0.1105 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 54 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 : 434709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434709 -394.87951 -394.87951 84.634449 55.612057 -12.307062 210.59835 -394.87951 0 434800 -394.87992 -394.87992 -1.45568 1.0299749 -10.485969 5.0889538 -394.87992 0 434900 -394.87993 -394.87993 0.18579962 0.25169131 0.060353754 0.2453538 -394.87993 0 435000 -394.87993 -394.87993 -0.010467923 -0.010349844 -0.014214617 -0.0068393073 -394.87993 0 435100 -394.87993 -394.87993 -8.2430539e-05 7.619442e-05 -0.00024822484 -7.5261196e-05 -394.87993 0 435200 -394.87993 -394.87993 9.1068428e-08 9.8482768e-08 7.9265785e-08 9.545673e-08 -394.87993 0 435271 -394.87993 -394.87993 1.8807742e-08 1.70466e-08 1.1584044e-08 2.7792581e-08 -394.87993 0 Loop time of 0.777204 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879514672 -394.879930502 -394.879930502 Force two-norm initial, final = 0.266371 4.16364e-11 Force max component initial, final = 0.253137 3.34046e-11 Final line search alpha, max atom move = 1 3.34046e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64772 | 0.64772 | 0.64772 | 0.0 | 83.34 Neigh | 0.037428 | 0.037428 | 0.037428 | 0.0 | 4.82 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 2.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.08 Other | | 0.06806 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 60 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 : 435271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435271 -394.8605 -394.8605 80.562813 48.356698 6.5149699 186.81677 -394.8605 0 435300 -394.86071 -394.86071 9.6898541 1.7838845 15.800891 11.484787 -394.86071 0 435400 -394.86075 -394.86075 0.36495754 1.618886 -0.64585558 0.12184224 -394.86075 0 435500 -394.86075 -394.86075 -0.096873367 -0.16270737 -0.44384804 0.31593532 -394.86075 0 435600 -394.86075 -394.86075 0.051640389 -0.14399837 0.19029968 0.10861986 -394.86075 0 435700 -394.86075 -394.86075 0.008564718 0.0079303504 0.008251885 0.0095119185 -394.86075 0 435800 -394.86075 -394.86075 5.8994505e-06 5.5906856e-06 -8.9984604e-06 2.1106126e-05 -394.86075 0 435900 -394.86075 -394.86075 -2.8013457e-07 -2.1531548e-07 -3.5114638e-07 -2.7394186e-07 -394.86075 0 436000 -394.86075 -394.86075 -3.9389276e-09 -2.8742968e-09 -6.1918153e-09 -2.7506708e-09 -394.86075 0 436088 -394.86075 -394.86075 5.1369338e-09 1.2772713e-08 4.9388717e-09 -2.3007837e-09 -394.86075 0 Loop time of 1.07673 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860503375 -394.860752019 -394.860752019 Force two-norm initial, final = 0.234058 1.67707e-11 Force max component initial, final = 0.224584 1.53564e-11 Final line search alpha, max atom move = 1 1.53564e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92412 | 0.92412 | 0.92412 | 0.0 | 85.83 Neigh | 0.024377 | 0.024377 | 0.024377 | 0.0 | 2.26 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.09 Other | | 0.09643 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436088 -394.8546 -394.8546 62.261448 24.495901 23.776869 138.51157 -394.8546 0 436100 -394.85467 -394.85467 -12.566581 -3.9785321 -4.7715794 -28.949632 -394.85467 0 436200 -394.8547 -394.8547 -0.68733597 -1.3085698 -0.30827099 -0.44516713 -394.8547 0 436300 -394.85471 -394.85471 -0.0057556195 -0.037621787 0.028661911 -0.008306982 -394.85471 0 436400 -394.85471 -394.85471 -0.00018987481 -0.00044004525 -0.00028477393 0.00015519473 -394.85471 0 436500 -394.85471 -394.85471 1.0361334e-05 3.5979995e-06 1.7015741e-05 1.047026e-05 -394.85471 0 436600 -394.85471 -394.85471 4.9600526e-10 -8.9031617e-09 -8.698357e-10 1.1261013e-08 -394.85471 0 436613 -394.85471 -394.85471 -5.5144556e-09 1.1536139e-09 -3.9534025e-09 -1.3743578e-08 -394.85471 0 Loop time of 0.687221 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.854604958 -394.854705269 -394.854705269 Force two-norm initial, final = 0.17232 1.73821e-11 Force max component initial, final = 0.166535 1.65234e-11 Final line search alpha, max atom move = 1 1.65234e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58332 | 0.58332 | 0.58332 | 0.0 | 84.88 Neigh | 0.023081 | 0.023081 | 0.023081 | 0.0 | 3.36 Comm | 0.019708 | 0.019708 | 0.019708 | 0.0 | 2.87 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.09 Other | | 0.06036 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 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 : 436613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436613 -394.8614 -394.8614 32.256117 -12.7579 40.817134 68.709116 -394.8614 0 436700 -394.86147 -394.86147 0.86180841 0.48150061 0.73779542 1.3661292 -394.86147 0 436800 -394.86147 -394.86147 0.50378605 0.71841311 0.60795411 0.18499094 -394.86147 0 436900 -394.86147 -394.86147 0.21539918 0.49459425 0.053181147 0.098422149 -394.86147 0 437000 -394.86147 -394.86147 0.076463463 -0.058527292 0.064224979 0.2236927 -394.86147 0 437100 -394.86147 -394.86147 0.13581126 -0.095354846 0.39654441 0.10624422 -394.86147 0 437200 -394.86147 -394.86147 0.26629331 0.13457601 0.16919442 0.49510949 -394.86147 0 437300 -394.86147 -394.86147 0.035879155 0.066360304 0.076065978 -0.034788817 -394.86147 0 437400 -394.86147 -394.86147 -0.016031623 -0.011328083 -0.019266285 -0.017500499 -394.86147 0 437500 -394.86147 -394.86147 -4.9869376e-05 -6.9257529e-05 -3.5894072e-05 -4.4456528e-05 -394.86147 0 437600 -394.86147 -394.86147 1.3009647e-07 1.3998454e-07 1.3544324e-07 1.1486163e-07 -394.86147 0 437700 -394.86147 -394.86147 9.1864759e-10 1.2576814e-09 7.3911957e-09 -5.8929343e-09 -394.86147 0 437800 -394.86147 -394.86147 1.4699565e-09 1.457585e-09 1.1500437e-09 1.8022409e-09 -394.86147 0 437821 -394.86147 -394.86147 -2.8201798e-09 -9.3046876e-10 -5.8307477e-09 -1.6993229e-09 -394.86147 0 Loop time of 1.48664 on 1 procs for 1208 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861404286 -394.861469045 -394.861469045 Force two-norm initial, final = 0.100574 7.41329e-12 Force max component initial, final = 0.0826178 7.01107e-12 Final line search alpha, max atom move = 1 7.01107e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3008 | 1.3008 | 1.3008 | 0.0 | 87.50 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.75 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 2.76 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.08 Other | | 0.132 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 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 : 437821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437821 -394.87911 -394.87911 3.3482247 -45.4923 59.638268 -4.1012938 -394.87911 0 437900 -394.87928 -394.87928 0.011334882 0.23815262 0.18413223 -0.38828021 -394.87928 0 438000 -394.87928 -394.87928 0.24277592 0.36553547 0.21714406 0.14564822 -394.87928 0 438100 -394.87928 -394.87928 0.43062372 0.065962774 0.49666657 0.72924183 -394.87928 0 438200 -394.87928 -394.87928 -0.67947911 -0.70684622 -0.71671927 -0.61487183 -394.87928 0 438300 -394.87928 -394.87928 -0.0064490721 -0.0074298788 -0.0019882317 -0.0099291059 -394.87928 0 438400 -394.87928 -394.87928 0.00062583281 0.0014040929 0.0020817999 -0.0016083944 -394.87928 0 438500 -394.87928 -394.87928 0.00014024399 0.00015038187 0.00018688614 8.3463973e-05 -394.87928 0 438600 -394.87928 -394.87928 2.5183112e-08 3.3781362e-08 2.7330016e-08 1.4437958e-08 -394.87928 0 438681 -394.87928 -394.87928 -3.927432e-08 -1.5344621e-08 -2.4181284e-08 -7.8297054e-08 -394.87928 0 Loop time of 1.10016 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879106376 -394.879277075 -394.879277075 Force two-norm initial, final = 0.0998773 1.0182e-10 Force max component initial, final = 0.0717129 9.41479e-11 Final line search alpha, max atom move = 1 9.41479e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96415 | 0.96415 | 0.96415 | 0.0 | 87.64 Neigh | 0.0055368 | 0.0055368 | 0.0055368 | 0.0 | 0.50 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 2.77 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.09 Other | | 0.09895 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 438681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438681 -394.905 -394.905 -10.191709 -52.704244 86.562424 -64.433308 -394.905 0 438700 -394.90532 -394.90532 -14.757067 -16.463965 -14.058059 -13.749178 -394.90532 0 438800 -394.90534 -394.90534 -0.56230321 1.0206238 -0.83916407 -1.8683694 -394.90534 0 438900 -394.90534 -394.90534 -0.01270866 -0.023407652 -0.010121366 -0.0045969623 -394.90534 0 439000 -394.90534 -394.90534 0.00079930515 0.00077370586 0.00084189363 0.00078231597 -394.90534 0 439100 -394.90534 -394.90534 7.1776311e-09 1.7208926e-09 3.4717369e-09 1.6340264e-08 -394.90534 0 439200 -394.90534 -394.90534 5.1978195e-10 -6.1308302e-10 4.5186861e-10 1.7205603e-09 -394.90534 0 439274 -394.90534 -394.90534 -3.2194827e-09 -2.842061e-09 -2.8516521e-09 -3.9647349e-09 -394.90534 0 Loop time of 0.802992 on 1 procs for 593 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 = -394.905002277 -394.905341193 -394.905341193 Force two-norm initial, final = 0.154836 7.09548e-12 Force max component initial, final = 0.104085 4.76749e-12 Final line search alpha, max atom move = 1 4.76749e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69846 | 0.69846 | 0.69846 | 0.0 | 86.98 Neigh | 0.012906 | 0.012906 | 0.012906 | 0.0 | 1.61 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 2.71 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.08 Other | | 0.06906 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439274 -394.93582 -394.93582 -14.639488 -41.682673 116.39439 -118.63018 -394.93582 0 439300 -394.93633 -394.93633 47.053371 54.711028 47.491692 38.957392 -394.93633 0 439400 -394.93637 -394.93637 1.7584876 -4.2890706 7.7431139 1.8214195 -394.93637 0 439500 -394.93637 -394.93637 0.014428301 -0.12108297 0.066298896 0.098068978 -394.93637 0 439600 -394.93637 -394.93637 0.02901506 0.10233577 -0.091689449 0.076398856 -394.93637 0 439700 -394.93637 -394.93637 -0.1479541 -0.16606216 -0.13768431 -0.14011585 -394.93637 0 439800 -394.93637 -394.93637 -0.0021142882 -0.0014309719 -0.0024118722 -0.0025000205 -394.93637 0 439900 -394.93637 -394.93637 -1.0682341e-05 0.00029057749 -9.2730962e-05 -0.00022989355 -394.93637 0 440000 -394.93637 -394.93637 -8.4733839e-07 -6.9933053e-07 -9.2245915e-07 -9.2022549e-07 -394.93637 0 440068 -394.93637 -394.93637 1.1608796e-08 1.4925255e-08 8.8763217e-09 1.1024812e-08 -394.93637 0 Loop time of 1.09329 on 1 procs for 794 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 = -394.935818964 -394.93636768 -394.93636768 Force two-norm initial, final = 0.216465 3.03471e-11 Force max component initial, final = 0.142637 1.79459e-11 Final line search alpha, max atom move = 1 1.79459e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93523 | 0.93523 | 0.93523 | 0.0 | 85.54 Neigh | 0.032455 | 0.032455 | 0.032455 | 0.0 | 2.97 Comm | 0.029883 | 0.029883 | 0.029883 | 0.0 | 2.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.08 Other | | 0.09464 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23853 ave 23853 max 23853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23853 Ave neighs/atom = 205.629 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 : 440068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440068 -394.96914 -394.96914 -39.996596 -40.538325 118.93283 -198.38429 -394.96914 0 440100 -394.97014 -394.97014 5.9595235 6.9260418 14.184201 -3.2316722 -394.97014 0 440200 -394.97022 -394.97022 0.65362396 -0.49953827 -0.062454188 2.5228643 -394.97022 0 440300 -394.97022 -394.97022 0.38396248 0.910039 -0.014396041 0.25624449 -394.97022 0 440400 -394.97022 -394.97022 0.19696237 0.27666318 0.3534484 -0.039224482 -394.97022 0 440500 -394.97022 -394.97022 -0.3495064 -0.25128588 -0.41336579 -0.38386754 -394.97022 0 440600 -394.97022 -394.97022 -0.023409336 -0.0098862958 -0.028856691 -0.031485021 -394.97022 0 440700 -394.97022 -394.97022 -0.00024122057 -0.00033549037 -0.00020016248 -0.00018800887 -394.97022 0 440800 -394.97022 -394.97022 -7.9788565e-05 -0.00014186284 -4.522984e-06 -9.2979869e-05 -394.97022 0 440900 -394.97022 -394.97022 1.2324983e-09 -7.5421811e-10 2.167144e-09 2.284569e-09 -394.97022 0 441000 -394.97022 -394.97022 2.7106576e-09 3.7416685e-09 2.1544388e-09 2.2358655e-09 -394.97022 0 441011 -394.97022 -394.97022 -2.7558562e-09 -9.5846351e-10 -2.0370255e-09 -5.2720797e-09 -394.97022 0 Loop time of 1.27739 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.969138662 -394.970222221 -394.970222221 Force two-norm initial, final = 0.294947 9.62073e-12 Force max component initial, final = 0.238513 6.33953e-12 Final line search alpha, max atom move = 1 6.33953e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 85.68 Neigh | 0.033255 | 0.033255 | 0.033255 | 0.0 | 2.60 Comm | 0.036232 | 0.036232 | 0.036232 | 0.0 | 2.84 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.08 Other | | 0.1121 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23876 ave 23876 max 23876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23876 Ave neighs/atom = 205.828 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441011 -395.00555 -395.00555 -94.423643 -56.322968 83.814671 -310.76263 -395.00555 0 441100 -395.00766 -395.00766 -6.0673739 -18.850222 2.7939717 -2.1458719 -395.00766 0 441200 -395.00769 -395.00769 0.54224469 0.66933412 0.43334476 0.52405519 -395.00769 0 441300 -395.00769 -395.00769 0.12549146 -0.054451794 0.17648534 0.25444083 -395.00769 0 441400 -395.00769 -395.00769 0.0013336087 0.0052937505 -0.0044324157 0.0031394913 -395.00769 0 441500 -395.00769 -395.00769 9.2377176e-05 0.00018798301 0.00021426372 -0.00012511521 -395.00769 0 441600 -395.00769 -395.00769 4.7586234e-05 5.5293738e-05 6.4343551e-05 2.3121414e-05 -395.00769 0 441700 -395.00769 -395.00769 2.3418046e-07 1.4726682e-07 2.6192392e-07 2.9335064e-07 -395.00769 0 441770 -395.00769 -395.00769 4.0492215e-09 3.7494454e-09 -1.2324058e-10 8.5214597e-09 -395.00769 0 Loop time of 1.07683 on 1 procs for 759 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.005545029 -395.00768942 -395.00768942 Force two-norm initial, final = 0.409353 1.87948e-11 Force max component initial, final = 0.373569 1.02456e-11 Final line search alpha, max atom move = 1 1.02456e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90751 | 0.90751 | 0.90751 | 0.0 | 84.28 Neigh | 0.043036 | 0.043036 | 0.043036 | 0.0 | 4.00 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 2.89 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.09 Other | | 0.0941 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441770 -395.04443 -395.04443 -83.636087 0.11334753 32.742886 -283.7645 -395.04443 0 441800 -395.04582 -395.04582 -12.496942 -32.991912 1.4492316 -5.9481453 -395.04582 0 441900 -395.04592 -395.04592 -2.8920196 -1.2097945 -0.41084871 -7.0554155 -395.04592 0 442000 -395.04593 -395.04593 -0.79264043 -2.3009113 0.47342039 -0.55043036 -395.04593 0 442100 -395.04593 -395.04593 -0.11557395 0.26221292 -0.22434666 -0.38458812 -395.04593 0 442200 -395.04593 -395.04593 -0.0056492747 -0.016001307 -0.10961799 0.10867148 -395.04593 0 442300 -395.04593 -395.04593 -0.00030674551 -8.2698225e-05 0.0015074504 -0.0023449888 -395.04593 0 442400 -395.04593 -395.04593 9.5578664e-07 9.7517104e-07 9.9132923e-08 1.7930559e-06 -395.04593 0 442500 -395.04593 -395.04593 -6.2395615e-08 -1.0196632e-07 -4.98988e-08 -3.5321726e-08 -395.04593 0 442600 -395.04593 -395.04593 2.2086631e-09 2.0892545e-09 6.5772201e-09 -2.0404854e-09 -395.04593 0 442700 -395.04593 -395.04593 3.1065258e-10 5.6158852e-10 5.1956442e-10 -1.491952e-10 -395.04593 0 442784 -395.04593 -395.04593 1.830765e-09 4.8410816e-10 8.2847888e-10 4.1797078e-09 -395.04593 0 Loop time of 1.38242 on 1 procs for 1014 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044432044 -395.04592661 -395.04592661 Force two-norm initial, final = 0.357601 5.24476e-12 Force max component initial, final = 0.341029 5.02406e-12 Final line search alpha, max atom move = 1 5.02406e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 83.75 Neigh | 0.06523 | 0.06523 | 0.06523 | 0.0 | 4.72 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 2.91 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.09 Other | | 0.1176 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23898 ave 23898 max 23898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23898 Ave neighs/atom = 206.017 Neighbor list builds = 101 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 : 442784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442784 -395.07678 -395.07678 -40.511755 96.894941 -14.86691 -203.5633 -395.07678 0 442800 -395.07736 -395.07736 -9.5840912 51.427953 -87.887328 7.7071011 -395.07736 0 442900 -395.07749 -395.07749 -7.070978 -4.8741477 -20.599627 4.2608405 -395.07749 0 443000 -395.0775 -395.0775 -0.13450991 -0.18408301 -0.14507828 -0.074368442 -395.0775 0 443100 -395.0775 -395.0775 0.18247521 0.20558413 0.17490727 0.16693424 -395.0775 0 443200 -395.0775 -395.0775 -0.0014703808 -0.011858469 0.0028647934 0.0045825332 -395.0775 0 443300 -395.0775 -395.0775 -2.3455634e-06 -2.1053029e-06 -5.1694398e-06 2.3805261e-07 -395.0775 0 443400 -395.0775 -395.0775 -1.485894e-08 5.9749411e-09 -2.5516832e-07 2.0461656e-07 -395.0775 0 443500 -395.0775 -395.0775 8.3338613e-10 7.096188e-09 1.2011906e-08 -1.6607935e-08 -395.0775 0 443600 -395.0775 -395.0775 1.1871428e-10 6.9113213e-10 -9.0208475e-10 5.6709545e-10 -395.0775 0 443654 -395.0775 -395.0775 -7.0760562e-09 -7.3336467e-09 -8.181559e-09 -5.7129628e-09 -395.0775 0 Loop time of 1.1607 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.076781672 -395.077497132 -395.077497132 Force two-norm initial, final = 0.279806 1.51657e-11 Force max component initial, final = 0.244595 9.83002e-12 Final line search alpha, max atom move = 1 9.83002e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99374 | 0.99374 | 0.99374 | 0.0 | 85.62 Neigh | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.78 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 2.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.09 Other | | 0.1008 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443654 -395.09776 -395.09776 8.7698044 205.20951 -41.98359 -136.9165 -395.09776 0 443700 -395.09809 -395.09809 0.51088453 6.6862655 -0.18025074 -4.9733611 -395.09809 0 443800 -395.09811 -395.09811 0.22385506 0.32717846 0.28998326 0.054403448 -395.09811 0 443900 -395.09811 -395.09811 0.38527011 0.27632852 0.20451008 0.67497174 -395.09811 0 444000 -395.09811 -395.09811 -0.077268295 -0.27315506 -0.02743807 0.068788251 -395.09811 0 444100 -395.09811 -395.09811 -0.0007372818 -0.0044936041 0.010501954 -0.0082201955 -395.09811 0 444200 -395.09811 -395.09811 2.3197225e-06 -0.00021475609 8.1009768e-05 0.00014070549 -395.09811 0 444300 -395.09811 -395.09811 2.043846e-07 -7.4875917e-08 1.0232383e-06 -3.3520855e-07 -395.09811 0 444400 -395.09811 -395.09811 -8.2361487e-09 2.1300536e-08 -1.2378512e-08 -3.363047e-08 -395.09811 0 444500 -395.09811 -395.09811 -2.6058542e-09 -6.1742793e-09 -2.7311153e-09 1.0878319e-09 -395.09811 0 444600 -395.09811 -395.09811 -2.1748478e-09 -4.1618042e-09 1.3930044e-09 -3.7557435e-09 -395.09811 0 444679 -395.09811 -395.09811 -1.3218144e-10 -5.2294735e-10 3.8176237e-10 -2.5535934e-10 -395.09811 0 Loop time of 1.38035 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.097759671 -395.098110194 -395.098110194 Force two-norm initial, final = 0.303421 1.32057e-12 Force max component initial, final = 0.246545 6.28048e-13 Final line search alpha, max atom move = 1 6.28048e-13 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 86.23 Neigh | 0.028802 | 0.028802 | 0.028802 | 0.0 | 2.09 Comm | 0.038667 | 0.038667 | 0.038667 | 0.0 | 2.80 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.09 Other | | 0.1212 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 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 : 444679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444679 -395.10859 -395.10859 26.526542 209.87933 -42.687887 -87.611813 -395.10859 0 444700 -395.10872 -395.10872 2.7957801 1.6051452 2.8222384 3.9599567 -395.10872 0 444800 -395.10874 -395.10874 -0.073773565 -0.8655493 0.74925347 -0.10502486 -395.10874 0 444900 -395.10874 -395.10874 0.076577246 0.052698937 0.060101881 0.11693092 -395.10874 0 445000 -395.10874 -395.10874 -0.0011497527 -0.0049524217 0.007059592 -0.0055564283 -395.10874 0 445100 -395.10874 -395.10874 1.2397869e-05 -0.00028354763 0.00028734608 3.3395162e-05 -395.10874 0 445200 -395.10874 -395.10874 2.8904828e-06 1.0464197e-06 2.5187469e-06 5.1062817e-06 -395.10874 0 445300 -395.10874 -395.10874 5.4740081e-09 -1.5480585e-09 9.0262303e-09 8.9438526e-09 -395.10874 0 445345 -395.10874 -395.10874 -1.5492345e-08 -2.3210991e-09 -3.0510563e-08 -1.3645373e-08 -395.10874 0 Loop time of 0.878163 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108587847 -395.108740858 -395.108740858 Force two-norm initial, final = 0.278805 4.04303e-11 Force max component initial, final = 0.252146 3.66601e-11 Final line search alpha, max atom move = 1 3.66601e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76023 | 0.76023 | 0.76023 | 0.0 | 86.57 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 1.70 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.81 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.0774 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 445345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445345 -395.11364 -395.11364 17.57634 132.03309 -37.211492 -42.092576 -395.11364 0 445400 -395.11368 -395.11368 -0.35077293 -1.6774095 -2.8433225 3.4684132 -395.11368 0 445500 -395.11368 -395.11368 0.043850352 0.18324292 -0.096857316 0.045165447 -395.11368 0 445600 -395.11368 -395.11368 0.12269916 0.38587986 0.025667814 -0.043450201 -395.11368 0 445700 -395.11368 -395.11368 0.17146903 0.15013343 0.18322037 0.18105329 -395.11368 0 445800 -395.11368 -395.11368 0.0046361877 0.0058947493 0.0079437753 7.0038575e-05 -395.11368 0 445900 -395.11368 -395.11368 -3.4783889e-06 6.9670533e-05 -0.00075218978 0.00067208408 -395.11368 0 446000 -395.11368 -395.11368 -1.3408262e-06 -1.4513257e-06 -8.0531421e-07 -1.7658386e-06 -395.11368 0 446100 -395.11368 -395.11368 2.5459161e-08 3.0058128e-08 1.9153873e-08 2.716548e-08 -395.11368 0 446193 -395.11368 -395.11368 -1.1341191e-08 4.0580579e-09 -1.5315464e-08 -2.2766168e-08 -395.11368 0 Loop time of 1.05147 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113642492 -395.113676887 -395.113676887 Force two-norm initial, final = 0.172528 3.35664e-11 Force max component initial, final = 0.158622 2.73537e-11 Final line search alpha, max atom move = 1 2.73537e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92111 | 0.92111 | 0.92111 | 0.0 | 87.60 Neigh | 0.0089405 | 0.0089405 | 0.0089405 | 0.0 | 0.85 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.77 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.09 Other | | 0.09122 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24009 ave 24009 max 24009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24009 Ave neighs/atom = 206.974 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 : 446193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446193 -395.11527 -395.11527 5.2786272 36.350459 -30.292919 9.7783413 -395.11527 0 446200 -395.11531 -395.11531 -0.30887508 -7.94825 5.967232 1.0543927 -395.11531 0 446300 -395.11531 -395.11531 -0.0058792966 0.0093694953 -0.0070229657 -0.019984419 -395.11531 0 446400 -395.11531 -395.11531 0.026339271 0.13495293 0.14710322 -0.20303835 -395.11531 0 446500 -395.11531 -395.11531 0.00059455083 0.0010913839 0.0024348471 -0.0017425785 -395.11531 0 446521 -395.11531 -395.11531 -0.0011623037 0.012731446 -0.010875472 -0.0053428849 -395.11531 0 Loop time of 0.430463 on 1 procs for 328 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115265406 -395.115312438 -395.115312438 Force two-norm initial, final = 0.0617887 2.12836e-05 Force max component initial, final = 0.0436714 1.52951e-05 Final line search alpha, max atom move = 1 1.52951e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37608 | 0.37608 | 0.37608 | 0.0 | 87.37 Neigh | 0.0034137 | 0.0034137 | 0.0034137 | 0.0 | 0.79 Comm | 0.011886 | 0.011886 | 0.011886 | 0.0 | 2.76 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.09 Other | | 0.03862 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446521 -395.11193 -395.11193 -10.719344 -62.165807 -21.231713 51.239489 -395.11193 0 446600 -395.1121 -395.1121 -0.28847068 -2.0717674 0.91059471 0.29576066 -395.1121 0 446700 -395.1121 -395.1121 -0.16368318 -0.045934774 -0.2149499 -0.23016487 -395.1121 0 446800 -395.1121 -395.1121 -0.054852049 -0.051885265 -0.025477707 -0.087193174 -395.1121 0 446900 -395.1121 -395.1121 -0.0071799636 -0.094293128 0.058813954 0.013939283 -395.1121 0 447000 -395.1121 -395.1121 0.00018397806 -0.0002445652 0.00048049343 0.00031600595 -395.1121 0 447100 -395.1121 -395.1121 -1.6579149e-07 -1.1533988e-06 3.3951229e-07 3.1651209e-07 -395.1121 0 447168 -395.1121 -395.1121 -3.4220922e-09 -9.3784719e-10 2.6976822e-09 -1.2026112e-08 -395.1121 0 Loop time of 0.813098 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111929188 -395.112095666 -395.112095666 Force two-norm initial, final = 0.107658 2.40021e-11 Force max component initial, final = 0.0746878 1.44474e-11 Final line search alpha, max atom move = 1 1.44474e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70833 | 0.70833 | 0.70833 | 0.0 | 87.12 Neigh | 0.011043 | 0.011043 | 0.011043 | 0.0 | 1.36 Comm | 0.022451 | 0.022451 | 0.022451 | 0.0 | 2.76 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.07046 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 22 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 : 447168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447168 -395.09877 -395.09877 -40.005948 -170.20639 -21.045432 71.233977 -395.09877 0 447200 -395.09903 -395.09903 1.9248167 12.319986 -2.9475265 -3.5980092 -395.09903 0 447300 -395.09904 -395.09904 0.40298943 0.45994196 0.36955962 0.37946671 -395.09904 0 447400 -395.09904 -395.09904 0.0090597188 0.007995251 0.00876271 0.010421195 -395.09904 0 447500 -395.09904 -395.09904 0.00046230114 0.00020586391 0.00073717672 0.0004438628 -395.09904 0 447600 -395.09904 -395.09904 2.5654042e-06 1.9838867e-06 -9.4657104e-06 1.5178036e-05 -395.09904 0 447683 -395.09904 -395.09904 -5.909687e-08 -1.1885247e-07 4.0852407e-08 -9.929055e-08 -395.09904 0 Loop time of 0.662791 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098766385 -395.09903824 -395.09903824 Force two-norm initial, final = 0.228846 1.9307e-10 Force max component initial, final = 0.204493 1.42824e-10 Final line search alpha, max atom move = 1 1.42824e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57064 | 0.57064 | 0.57064 | 0.0 | 86.10 Neigh | 0.015656 | 0.015656 | 0.015656 | 0.0 | 2.36 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.05727 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447683 -395.07179 -395.07179 -48.029182 -213.14592 -40.977925 110.0363 -395.07179 0 447700 -395.07221 -395.07221 29.092727 8.4491904 61.591842 17.237148 -395.07221 0 447800 -395.07225 -395.07225 0.54525599 0.29115717 0.9255642 0.4190466 -395.07225 0 447900 -395.07225 -395.07225 -0.014942187 -0.051995478 -0.0066444941 0.01381341 -395.07225 0 448000 -395.07225 -395.07225 -0.014094734 -0.033278126 0.0012228476 -0.010228922 -395.07225 0 448100 -395.07225 -395.07225 0.015471724 -0.075414342 0.072506124 0.04932339 -395.07225 0 448200 -395.07225 -395.07225 -0.0034044278 -0.0031911235 -0.0028262922 -0.0041958677 -395.07225 0 448300 -395.07225 -395.07225 2.8109055e-05 6.9742646e-05 1.4684452e-05 -9.993403e-08 -395.07225 0 448400 -395.07225 -395.07225 -7.343535e-08 2.3311867e-05 -2.0498044e-05 -3.0341292e-06 -395.07225 0 448500 -395.07225 -395.07225 -1.8975861e-09 1.6535385e-09 1.2801953e-08 -2.014825e-08 -395.07225 0 448600 -395.07225 -395.07225 -2.444939e-10 -2.0637283e-09 2.4552925e-09 -1.1250459e-09 -395.07225 0 448618 -395.07225 -395.07225 1.2519192e-09 1.466091e-09 1.6654392e-09 6.2422717e-10 -395.07225 0 Loop time of 1.16614 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071793033 -395.072245824 -395.072245824 Force two-norm initial, final = 0.299667 3.73416e-12 Force max component initial, final = 0.256074 2.00066e-12 Final line search alpha, max atom move = 1 2.00066e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 87.09 Neigh | 0.014668 | 0.014668 | 0.014668 | 0.0 | 1.26 Comm | 0.032371 | 0.032371 | 0.032371 | 0.0 | 2.78 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.09 Other | | 0.1023 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448618 -395.03279 -395.03279 16.626983 -113.58307 -60.027035 223.49105 -395.03279 0 448700 -395.03393 -395.03393 -1.1708887 1.1951998 -2.3753031 -2.3325629 -395.03393 0 448800 -395.03394 -395.03394 -1.4417341 -4.316872 0.10543119 -0.11376139 -395.03394 0 448900 -395.03394 -395.03394 -1.0325221 -0.79077419 -1.8256416 -0.48115064 -395.03394 0 449000 -395.03394 -395.03394 1.1105236 0.20362075 1.4736369 1.6543131 -395.03394 0 449100 -395.03394 -395.03394 0.23393463 0.11246683 0.85752924 -0.26819219 -395.03394 0 449200 -395.03394 -395.03394 0.02010357 0.0085370915 -0.0089235048 0.060697122 -395.03394 0 449300 -395.03394 -395.03394 0.011861432 0.016784247 0.0022846661 0.016515384 -395.03394 0 449400 -395.03394 -395.03394 0.00023970618 0.00038903653 0.002792387 -0.0024623049 -395.03394 0 449500 -395.03394 -395.03394 7.5705599e-06 -2.0775393e-05 0.00013880478 -9.5317705e-05 -395.03394 0 449600 -395.03394 -395.03394 2.0674544e-08 1.500815e-07 1.1104026e-07 -1.9909813e-07 -395.03394 0 449662 -395.03394 -395.03394 4.4901048e-09 2.6037594e-09 4.5612629e-09 6.3052922e-09 -395.03394 0 Loop time of 1.35955 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032793097 -395.033937328 -395.033937328 Force two-norm initial, final = 0.326009 1.10027e-11 Force max component initial, final = 0.268491 7.57323e-12 Final line search alpha, max atom move = 1 7.57323e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 86.41 Neigh | 0.02721 | 0.02721 | 0.02721 | 0.0 | 2.00 Comm | 0.037849 | 0.037849 | 0.037849 | 0.0 | 2.78 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.09 Other | | 0.1183 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 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 : 449662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449662 -394.98916 -394.98916 89.808899 -11.523469 -68.085518 349.03568 -394.98916 0 449700 -394.99135 -394.99135 -6.2167625 -14.653329 1.0467645 -5.0437235 -394.99135 0 449800 -394.99146 -394.99146 0.45416959 0.56613051 0.27281821 0.52356007 -394.99146 0 449900 -394.99146 -394.99146 -0.030339547 -0.028906589 -0.12007912 0.057967072 -394.99146 0 450000 -394.99146 -394.99146 -0.044925552 -0.14732293 -0.15148274 0.16402901 -394.99146 0 450100 -394.99146 -394.99146 0.059711821 0.035628082 0.069939948 0.073567435 -394.99146 0 450200 -394.99146 -394.99146 -0.00025999474 -0.00053001941 0.00040376957 -0.00065373439 -394.99146 0 450300 -394.99146 -394.99146 8.7218494e-08 -1.9894031e-06 7.2027378e-07 1.5307848e-06 -394.99146 0 450400 -394.99146 -394.99146 -2.6136007e-07 -2.5210895e-07 -2.1549748e-07 -3.1647378e-07 -394.99146 0 450500 -394.99146 -394.99146 -3.8858558e-09 -4.2697222e-09 -7.5263941e-09 1.38549e-10 -394.99146 0 450517 -394.99146 -394.99146 1.0273399e-08 8.0382882e-09 -3.0234061e-09 2.5805314e-08 -394.99146 0 Loop time of 1.19437 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989162663 -394.991464331 -394.991464331 Force two-norm initial, final = 0.449527 3.27743e-11 Force max component initial, final = 0.419338 3.09972e-11 Final line search alpha, max atom move = 1 3.09972e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 85.37 Neigh | 0.033722 | 0.033722 | 0.033722 | 0.0 | 2.82 Comm | 0.034026 | 0.034026 | 0.034026 | 0.0 | 2.85 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.08 Other | | 0.1058 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23914 ave 23914 max 23914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23914 Ave neighs/atom = 206.155 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 : 450517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450517 -394.94756 -394.94756 93.819802 7.3489816 -65.427059 339.53748 -394.94756 0 450600 -394.9495 -394.9495 27.206424 31.991652 21.554473 28.073147 -394.9495 0 450700 -394.94951 -394.94951 -0.18136821 -0.25128056 -0.14949875 -0.14332532 -394.94951 0 450800 -394.94951 -394.94951 -0.0034739773 -0.31479552 0.28017316 0.024200428 -394.94951 0 450900 -394.94951 -394.94951 -0.19161525 -0.1662832 -0.26183428 -0.14672826 -394.94951 0 451000 -394.94951 -394.94951 -0.00071342294 -0.00091409514 -0.00054679216 -0.0006793815 -394.94951 0 451100 -394.94951 -394.94951 -5.1761859e-07 -5.0328327e-07 -4.2636981e-07 -6.2320269e-07 -394.94951 0 451200 -394.94951 -394.94951 -4.1421902e-09 -8.9848625e-09 -2.0593307e-08 1.7151599e-08 -394.94951 0 451300 -394.94951 -394.94951 5.5048885e-09 2.2816013e-10 1.1914619e-08 4.3718867e-09 -394.94951 0 451335 -394.94951 -394.94951 -3.0108354e-10 7.0934078e-11 -2.9956805e-10 -6.7461666e-10 -394.94951 0 Loop time of 1.13744 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947562291 -394.949513385 -394.949513385 Force two-norm initial, final = 0.435173 1.32045e-12 Force max component initial, final = 0.407997 8.10508e-13 Final line search alpha, max atom move = 1 8.10508e-13 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97136 | 0.97136 | 0.97136 | 0.0 | 85.40 Neigh | 0.032439 | 0.032439 | 0.032439 | 0.0 | 2.85 Comm | 0.032416 | 0.032416 | 0.032416 | 0.0 | 2.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.08 Other | | 0.1001 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 55 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 : 451335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451335 -394.90664 -394.90664 85.937156 8.2683345 -50.599301 300.14243 -394.90664 0 451400 -394.908 -394.908 -2.6154908 0.17822591 -1.2292056 -6.7954928 -394.908 0 451500 -394.90803 -394.90803 -0.047006169 -0.14295345 -0.093876416 0.095811355 -394.90803 0 451600 -394.90803 -394.90803 -0.61028573 -1.0139003 -0.23096297 -0.5859939 -394.90803 0 451700 -394.90803 -394.90803 -0.0038453625 -0.040654394 -0.009928996 0.039047302 -394.90803 0 451800 -394.90803 -394.90803 -0.0016655594 -0.01429227 0.00021185706 0.0090837348 -394.90803 0 451900 -394.90803 -394.90803 -0.00029437954 -0.00069377472 0.00055187277 -0.00074123666 -394.90803 0 451955 -394.90803 -394.90803 8.1613602e-06 2.3778373e-05 -1.8981454e-05 1.9687161e-05 -394.90803 0 Loop time of 0.855381 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906642998 -394.908028896 -394.908028896 Force two-norm initial, final = 0.381306 9.12462e-08 Force max component initial, final = 0.36072 2.85828e-08 Final line search alpha, max atom move = 1 2.85828e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72476 | 0.72476 | 0.72476 | 0.0 | 84.73 Neigh | 0.03094 | 0.03094 | 0.03094 | 0.0 | 3.62 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.86 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.09 Other | | 0.0743 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 54 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 : 451955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451955 -394.86731 -394.86731 96.95697 35.276544 -31.630079 287.22445 -394.86731 0 452000 -394.86843 -394.86843 -8.1468161 -14.979298 -7.1674738 -2.2936762 -394.86843 0 452100 -394.86848 -394.86848 -1.1044118 -0.89954209 -0.70557226 -1.7081212 -394.86848 0 452200 -394.86848 -394.86848 -1.118795 -1.7293381 -0.9314318 -0.69561501 -394.86848 0 452300 -394.86848 -394.86848 -0.18646359 -0.20756518 -0.074281773 -0.27754381 -394.86848 0 452400 -394.86848 -394.86848 0.012238041 -0.010637773 0.0079710991 0.039380798 -394.86848 0 452500 -394.86848 -394.86848 7.7447111e-05 0.00010124979 1.3462619e-05 0.00011762892 -394.86848 0 452600 -394.86848 -394.86848 -4.6809006e-07 1.3632107e-06 -2.9906961e-06 2.2321529e-07 -394.86848 0 452700 -394.86848 -394.86848 -8.9546934e-08 -1.2513162e-07 -1.0216292e-07 -4.134626e-08 -394.86848 0 452714 -394.86848 -394.86848 1.3367765e-07 1.1255846e-07 2.7236951e-07 1.610498e-08 -394.86848 0 Loop time of 1.08475 on 1 procs for 759 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867314197 -394.868479683 -394.868479683 Force two-norm initial, final = 0.36263 3.66438e-10 Force max component initial, final = 0.345247 3.27478e-10 Final line search alpha, max atom move = 1 3.27478e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91157 | 0.91157 | 0.91157 | 0.0 | 84.04 Neigh | 0.043395 | 0.043395 | 0.043395 | 0.0 | 4.00 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 2.93 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.09 Other | | 0.09685 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452714 -394.83255 -394.83255 108.02798 66.584191 -13.761198 271.26096 -394.83255 0 452800 -394.8335 -394.8335 0.021105174 2.1552067 -1.6425975 -0.44929367 -394.8335 0 452900 -394.83351 -394.83351 -0.59254839 -0.38429634 -0.3919818 -1.001367 -394.83351 0 453000 -394.83351 -394.83351 -0.38740957 0.11742858 -1.2445749 -0.035082431 -394.83351 0 453100 -394.83351 -394.83351 -0.13732506 -0.086874985 -0.14909217 -0.17600803 -394.83351 0 453200 -394.83351 -394.83351 0.020001219 0.020641674 0.018691456 0.020670527 -394.83351 0 453300 -394.83351 -394.83351 0.0041571768 0.0063936646 0.019573192 -0.013495326 -394.83351 0 453372 -394.83351 -394.83351 0.0057609308 0.0043814383 0.00038122232 0.012520132 -394.83351 0 Loop time of 0.923909 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.832547046 -394.833511834 -394.833511834 Force two-norm initial, final = 0.346279 1.62599e-05 Force max component initial, final = 0.326113 1.50511e-05 Final line search alpha, max atom move = 1 1.50511e-05 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 84.39 Neigh | 0.035281 | 0.035281 | 0.035281 | 0.0 | 3.82 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 2.89 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.08121 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24113 ave 24113 max 24113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24113 Ave neighs/atom = 207.871 Neighbor list builds = 62 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 : 453372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453372 -394.80523 -394.80523 112.09272 88.293437 0.38617773 247.59853 -394.80523 0 453400 -394.80587 -394.80587 -21.917041 -11.387283 -12.413852 -41.949987 -394.80587 0 453500 -394.80594 -394.80594 0.79521365 0.82378066 -0.66702049 2.2288808 -394.80594 0 453600 -394.80594 -394.80594 0.27751462 0.54333174 -0.10879397 0.39800609 -394.80594 0 453700 -394.80594 -394.80594 0.13695337 0.27669827 0.079815863 0.054345979 -394.80594 0 453800 -394.80594 -394.80594 0.0040139208 0.0041156967 0.0040419855 0.0038840802 -394.80594 0 453900 -394.80594 -394.80594 -2.4972821e-05 -0.00014308916 0.00014407762 -7.5906925e-05 -394.80594 0 453978 -394.80594 -394.80594 -2.1000387e-07 -1.6588053e-07 -8.2428058e-07 3.6014951e-07 -394.80594 0 Loop time of 0.885339 on 1 procs for 606 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.805227301 -394.805936773 -394.805936773 Force two-norm initial, final = 0.322956 2.14826e-09 Force max component initial, final = 0.297722 9.91436e-10 Final line search alpha, max atom move = 1 9.91436e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 83.05 Neigh | 0.045367 | 0.045367 | 0.045367 | 0.0 | 5.12 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 2.98 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.07753 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 68 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 : 453978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453978 -394.78747 -394.78747 98.645594 81.848322 6.6349222 207.45354 -394.78747 0 454000 -394.78781 -394.78781 -12.472343 2.0336004 -32.994115 -6.4565131 -394.78781 0 454100 -394.78786 -394.78786 -0.79309678 0.31009605 -1.7398128 -0.94957363 -394.78786 0 454200 -394.78787 -394.78787 -0.0027722235 -0.093759522 -0.0091861964 0.094629048 -394.78787 0 454300 -394.78787 -394.78787 0.0003654974 -0.0027392053 0.0053665366 -0.0015308391 -394.78787 0 454400 -394.78787 -394.78787 -0.00025263061 -0.00023985058 -0.00022742953 -0.00029061173 -394.78787 0 454421 -394.78787 -394.78787 2.060345e-06 3.184974e-06 -4.627326e-09 3.0006883e-06 -394.78787 0 Loop time of 0.599577 on 1 procs for 443 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.787468357 -394.787865352 -394.787865352 Force two-norm initial, final = 0.271898 5.41141e-09 Force max component initial, final = 0.249498 3.83084e-09 Final line search alpha, max atom move = 1 3.83084e-09 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50586 | 0.50586 | 0.50586 | 0.0 | 84.37 Neigh | 0.023002 | 0.023002 | 0.023002 | 0.0 | 3.84 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 2.90 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.05264 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454421 -394.78004 -394.78004 64.016431 43.496744 9.0172397 139.53531 -394.78004 0 454500 -394.78016 -394.78016 -0.14857342 -2.8584744 2.1687172 0.2440369 -394.78016 0 454600 -394.78017 -394.78017 0.065577255 0.63433952 0.23896238 -0.67657014 -394.78017 0 454700 -394.78017 -394.78017 -0.0033566921 0.0083987974 0.021856965 -0.040325839 -394.78017 0 454800 -394.78017 -394.78017 0.00011722249 0.00063030341 0.00074006935 -0.0010187053 -394.78017 0 454900 -394.78017 -394.78017 1.7204924e-09 -7.9888493e-08 -4.2193869e-08 1.2724384e-07 -394.78017 0 455000 -394.78017 -394.78017 2.8146094e-09 5.3244831e-09 -1.0195474e-08 1.3314819e-08 -394.78017 0 455065 -394.78017 -394.78017 -3.4471956e-10 -1.0670822e-10 1.2017496e-09 -2.1292001e-09 -394.78017 0 Loop time of 0.877833 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.780043574 -394.780167009 -394.780167009 Force two-norm initial, final = 0.177223 6.45068e-12 Force max component initial, final = 0.167843 2.56107e-12 Final line search alpha, max atom move = 1 2.56107e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74772 | 0.74772 | 0.74772 | 0.0 | 85.18 Neigh | 0.025264 | 0.025264 | 0.025264 | 0.0 | 2.88 Comm | 0.025377 | 0.025377 | 0.025377 | 0.0 | 2.89 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.09 Other | | 0.07854 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 40 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 : 455065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455065 -394.78275 -394.78275 18.152952 -10.208604 12.595899 52.071562 -394.78275 0 455100 -394.7828 -394.7828 -2.2629708 -3.3949303 -1.0970507 -2.2969315 -394.7828 0 455200 -394.7828 -394.7828 0.84365508 0.31579363 1.370043 0.84512861 -394.7828 0 455300 -394.7828 -394.7828 0.83062977 1.2745888 0.81990075 0.39739972 -394.7828 0 455400 -394.7828 -394.7828 0.42520329 0.25685582 0.86434725 0.1544068 -394.7828 0 455500 -394.7828 -394.7828 0.066610955 -0.060352844 0.42260288 -0.16241717 -394.7828 0 455600 -394.7828 -394.7828 0.37965712 0.28732475 0.51711219 0.33453441 -394.7828 0 455700 -394.7828 -394.7828 0.047716206 0.076029537 0.075978812 -0.0088597294 -394.7828 0 455800 -394.7828 -394.7828 -0.10250805 -0.099675909 -0.10982673 -0.098021517 -394.7828 0 455900 -394.7828 -394.7828 4.9948471e-05 -0.0008148125 -0.0011221453 0.0020868032 -394.7828 0 456000 -394.7828 -394.7828 -1.0252893e-06 4.0300432e-05 -3.9096726e-05 -4.2795733e-06 -394.7828 0 456100 -394.7828 -394.7828 1.1724359e-08 1.4841667e-08 7.333799e-09 1.299761e-08 -394.7828 0 456200 -394.7828 -394.7828 -7.6534329e-10 -1.7044653e-08 -7.8304092e-09 2.2579032e-08 -394.7828 0 456288 -394.7828 -394.7828 -2.8900107e-09 3.5485821e-10 -3.3293844e-09 -5.695506e-09 -394.7828 0 Loop time of 1.6164 on 1 procs for 1223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.782752445 -394.782799716 -394.782799716 Force two-norm initial, final = 0.06912 9.6682e-12 Force max component initial, final = 0.0626415 6.85132e-12 Final line search alpha, max atom move = 1 6.85132e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4132 | 1.4132 | 1.4132 | 0.0 | 87.43 Neigh | 0.0092351 | 0.0092351 | 0.0092351 | 0.0 | 0.57 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 2.78 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.09 Other | | 0.1473 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456288 -394.79508 -394.79508 -22.41612 -52.946389 20.040981 -34.342951 -394.79508 0 456300 -394.79528 -394.79528 1.7770765 -32.323163 26.67041 10.983982 -394.79528 0 456400 -394.79529 -394.79529 1.0872225 1.089442 -0.15310497 2.3253303 -394.79529 0 456500 -394.79529 -394.79529 0.75012997 1.2035843 -0.14816234 1.1949679 -394.79529 0 456600 -394.7953 -394.7953 0.16160451 0.22533987 0.18752208 0.071951569 -394.7953 0 456700 -394.7953 -394.7953 -0.0032068722 0.018438901 -0.012153961 -0.015905556 -394.7953 0 456800 -394.7953 -394.7953 -0.0009389481 -0.00071323819 -0.00037089794 -0.0017327082 -394.7953 0 456900 -394.7953 -394.7953 -9.4230681e-05 0.00010998149 -9.2338509e-05 -0.00030033502 -394.7953 0 456974 -394.7953 -394.7953 2.641094e-07 -9.6155632e-07 -1.8674094e-06 3.6212939e-06 -394.7953 0 Loop time of 0.951954 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.795083136 -394.795295177 -394.795295177 Force two-norm initial, final = 0.091579 5.29426e-09 Force max component initial, final = 0.0636946 4.35623e-09 Final line search alpha, max atom move = 1 4.35623e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.824 | 0.824 | 0.824 | 0.0 | 86.56 Neigh | 0.011911 | 0.011911 | 0.011911 | 0.0 | 1.25 Comm | 0.02701 | 0.02701 | 0.02701 | 0.0 | 2.84 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.09 Other | | 0.088 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 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 : 456974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456974 -394.81625 -394.81625 -43.866014 -61.793403 35.627397 -105.43204 -394.81625 0 457000 -394.81672 -394.81672 28.308576 12.766299 28.593306 43.566122 -394.81672 0 457100 -394.81675 -394.81675 -1.2724502 -1.1102816 -1.3190776 -1.3879913 -394.81675 0 457200 -394.81675 -394.81675 -0.81439787 -0.89193226 -0.43794048 -1.1133209 -394.81675 0 457300 -394.81675 -394.81675 -0.15931749 -0.057408466 -0.12309629 -0.29744771 -394.81675 0 457400 -394.81675 -394.81675 -0.16569526 -0.12369507 -0.16011949 -0.21327121 -394.81675 0 457500 -394.81675 -394.81675 -0.027259433 -0.060164611 -0.025958288 0.0043446016 -394.81675 0 457600 -394.81675 -394.81675 -0.059275566 -0.061260957 -0.034887562 -0.08167818 -394.81675 0 457700 -394.81675 -394.81675 0.0022544729 0.13824089 -0.07030701 -0.061170464 -394.81675 0 457800 -394.81675 -394.81675 -3.908347e-05 -0.00023174405 3.3333688e-05 8.1159955e-05 -394.81675 0 457900 -394.81675 -394.81675 7.8055757e-06 1.2524051e-05 2.2383677e-05 -1.1491002e-05 -394.81675 0 458000 -394.81675 -394.81675 2.6486688e-07 4.0489869e-07 1.012255e-07 2.8847644e-07 -394.81675 0 458050 -394.81675 -394.81675 2.0322517e-08 -9.7686932e-10 3.7384566e-08 2.4559853e-08 -394.81675 0 Loop time of 1.43778 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.816253953 -394.816752151 -394.816752151 Force two-norm initial, final = 0.166131 5.40643e-11 Force max component initial, final = 0.126826 4.49615e-11 Final line search alpha, max atom move = 1 4.49615e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 86.13 Neigh | 0.025658 | 0.025658 | 0.025658 | 0.0 | 1.78 Comm | 0.041016 | 0.041016 | 0.041016 | 0.0 | 2.85 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.02 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.09 Other | | 0.1312 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 46 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 : 458050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458050 -394.84497 -394.84497 -50.541204 -44.234816 54.317533 -161.70633 -394.84497 0 458100 -394.84573 -394.84573 -0.38284334 6.3383877 5.377179 -12.864097 -394.84573 0 458200 -394.84576 -394.84576 0.51073995 0.55170957 1.3026658 -0.32215547 -394.84576 0 458300 -394.84576 -394.84576 -0.12921359 -0.32411558 0.40442997 -0.46795516 -394.84576 0 458400 -394.84576 -394.84576 -0.057661683 0.093704638 -0.13832726 -0.12836243 -394.84576 0 458500 -394.84576 -394.84576 -0.00027686374 -0.00026282407 -0.00027662564 -0.00029114151 -394.84576 0 458600 -394.84576 -394.84576 -4.5093276e-07 -3.2505727e-06 1.5685767e-06 3.2919766e-07 -394.84576 0 458700 -394.84576 -394.84576 5.620245e-10 1.9295976e-09 4.9130387e-09 -5.1565628e-09 -394.84576 0 458780 -394.84576 -394.84576 -1.1786e-09 -7.088829e-10 -3.7275736e-10 -2.4541597e-09 -394.84576 0 Loop time of 1.00448 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 = -394.844969221 -394.845762218 -394.845762218 Force two-norm initial, final = 0.225829 4.23019e-12 Force max component initial, final = 0.194497 2.95195e-12 Final line search alpha, max atom move = 1 2.95195e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8432 | 0.8432 | 0.8432 | 0.0 | 83.94 Neigh | 0.040905 | 0.040905 | 0.040905 | 0.0 | 4.07 Comm | 0.029453 | 0.029453 | 0.029453 | 0.0 | 2.93 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.09 Other | | 0.08989 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458780 -394.87972 -394.87972 -54.060605 -20.077661 69.723937 -211.82809 -394.87972 0 458800 -394.8807 -394.8807 10.600373 40.835171 3.6138344 -12.647887 -394.8807 0 458900 -394.88082 -394.88082 -2.3571078 -1.4335765 -0.99666281 -4.641084 -394.88082 0 459000 -394.88083 -394.88083 -0.065333794 -0.19127833 -0.29391335 0.28919029 -394.88083 0 459100 -394.88083 -394.88083 -0.0096616389 -0.034920176 0.021662523 -0.015727264 -394.88083 0 459200 -394.88083 -394.88083 0.059785834 -0.091888486 0.014211634 0.25703436 -394.88083 0 459300 -394.88083 -394.88083 -0.0089185609 0.056684596 -0.03743572 -0.046004558 -394.88083 0 459400 -394.88083 -394.88083 -0.053961956 -0.092810019 0.002550384 -0.071626233 -394.88083 0 459500 -394.88083 -394.88083 0.00019799143 -0.00030406152 -0.00054934371 0.0014473795 -394.88083 0 459600 -394.88083 -394.88083 0.00059519273 -0.0017472551 0.0021249772 0.0014078561 -394.88083 0 459700 -394.88083 -394.88083 8.9364318e-05 6.0641725e-05 9.2840354e-05 0.00011461088 -394.88083 0 459800 -394.88083 -394.88083 2.7190324e-08 4.8264313e-08 8.567682e-08 -5.237016e-08 -394.88083 0 459900 -394.88083 -394.88083 -2.3897937e-08 -1.0314038e-07 1.2722217e-07 -9.57756e-08 -394.88083 0 459946 -394.88083 -394.88083 -5.8252923e-10 -1.3278306e-08 3.074569e-10 1.1223262e-08 -394.88083 0 Loop time of 1.57193 on 1 procs for 1166 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879719546 -394.880829679 -394.880829679 Force two-norm initial, final = 0.283486 2.15489e-11 Force max component initial, final = 0.254746 1.59664e-11 Final line search alpha, max atom move = 1 1.59664e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3454 | 1.3454 | 1.3454 | 0.0 | 85.59 Neigh | 0.036077 | 0.036077 | 0.036077 | 0.0 | 2.30 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 2.88 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.02 Modify | 0.0013623 | 0.0013623 | 0.0013623 | 0.0 | 0.09 Other | | 0.1435 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459946 -394.91943 -394.91943 -70.258657 -13.544105 77.064771 -274.29664 -394.91943 0 460000 -394.92104 -394.92104 -10.667294 4.3082463 11.44934 -47.759468 -394.92104 0 460100 -394.9211 -394.9211 -1.2970926 -2.2226207 -0.20563798 -1.4630193 -394.9211 0 460200 -394.9211 -394.9211 0.038422104 0.016332707 -0.013094785 0.11202839 -394.9211 0 460300 -394.9211 -394.9211 -0.1115121 -0.052010732 -0.15228168 -0.13024388 -394.9211 0 460303 -394.9211 -394.9211 -0.056900612 -0.026455514 -0.029323086 -0.11492324 -394.9211 0 Loop time of 0.55348 on 1 procs for 357 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.919425571 -394.921098011 -394.921098011 Force two-norm initial, final = 0.358188 0.000146647 Force max component initial, final = 0.329819 0.000138208 Final line search alpha, max atom move = 1 0.000138208 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42984 | 0.42984 | 0.42984 | 0.0 | 77.66 Neigh | 0.058783 | 0.058783 | 0.058783 | 0.0 | 10.62 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 3.25 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.08 Other | | 0.04636 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 90 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 : 460303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460303 -394.96469 -394.96469 -103.79114 -19.589217 74.421824 -366.20604 -394.96469 0 460400 -394.96744 -394.96744 -11.183062 -10.849069 -9.0966724 -13.603444 -394.96744 0 460500 -394.96747 -394.96747 -0.62676576 -1.2360999 0.30955526 -0.95375265 -394.96747 0 460600 -394.96747 -394.96747 -1.0222192 0.44777272 -1.9754819 -1.5389483 -394.96747 0 460700 -394.96747 -394.96747 -0.91960944 -0.69153238 -1.2290971 -0.83819886 -394.96747 0 460800 -394.96747 -394.96747 0.010427523 0.079185416 -0.45775595 0.4098531 -394.96747 0 460900 -394.96747 -394.96747 0.32339645 0.38695615 0.22893784 0.35429537 -394.96747 0 461000 -394.96747 -394.96747 0.031116277 -0.020406315 0.084726942 0.029028205 -394.96747 0 461100 -394.96747 -394.96747 0.0089837829 0.0090303733 0.0098483048 0.0080726705 -394.96747 0 461200 -394.96747 -394.96747 -1.0791162e-05 -5.2160371e-06 2.9871541e-06 -3.0144603e-05 -394.96747 0 461209 -394.96747 -394.96747 -5.79902e-06 -6.4790454e-05 7.5790265e-05 -2.8396871e-05 -394.96747 0 Loop time of 1.27647 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.964685586 -394.967468514 -394.967468514 Force two-norm initial, final = 0.467752 1.44146e-07 Force max component initial, final = 0.44024 9.10699e-08 Final line search alpha, max atom move = 1 9.10699e-08 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 83.09 Neigh | 0.06112 | 0.06112 | 0.06112 | 0.0 | 4.79 Comm | 0.03873 | 0.03873 | 0.03873 | 0.0 | 3.03 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.09 Other | | 0.1146 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 205.862 Neighbor list builds = 96 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 : 461209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461209 -395.01577 -395.01577 -74.644372 57.568085 60.790271 -342.29147 -395.01577 0 461300 -395.01783 -395.01783 6.0974819 0.83929159 24.805795 -7.3526414 -395.01783 0 461400 -395.01784 -395.01784 -0.20841001 -0.70332629 0.34755358 -0.26945732 -395.01784 0 461500 -395.01784 -395.01784 -0.15301821 -0.23673071 -0.055261428 -0.16706247 -395.01784 0 461600 -395.01784 -395.01784 -0.0021231524 -0.020928869 0.00023774997 0.014321661 -395.01784 0 461700 -395.01784 -395.01784 -0.00011631647 4.7781775e-06 8.1990771e-06 -0.00036192668 -395.01784 0 461800 -395.01784 -395.01784 9.2981187e-07 3.4728425e-06 1.1206109e-05 -1.1889515e-05 -395.01784 0 461900 -395.01784 -395.01784 1.2655971e-07 7.3202181e-08 4.8139429e-08 2.583375e-07 -395.01784 0 462000 -395.01784 -395.01784 2.4884354e-09 1.9755817e-09 2.944928e-09 2.5447966e-09 -395.01784 0 462056 -395.01784 -395.01784 2.3396718e-10 1.1727574e-10 1.061307e-10 4.7849511e-10 -395.01784 0 Loop time of 1.17225 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015766 -395.017841723 -395.017841723 Force two-norm initial, final = 0.439114 1.61394e-12 Force max component initial, final = 0.411371 5.7521e-13 Final line search alpha, max atom move = 1 5.7521e-13 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98457 | 0.98457 | 0.98457 | 0.0 | 83.99 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 3.86 Comm | 0.034988 | 0.034988 | 0.034988 | 0.0 | 2.98 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.09 Other | | 0.1063 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 205.914 Neighbor list builds = 73 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 : 462056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462056 -395.06249 -395.06249 2.0862545 190.72056 40.202887 -224.66468 -395.06249 0 462100 -395.06329 -395.06329 -2.3630016 -0.36553469 -7.7001981 0.97672808 -395.06329 0 462200 -395.06334 -395.06334 0.13929545 0.70355257 0.19901366 -0.48467989 -395.06334 0 462300 -395.06334 -395.06334 0.5258857 0.61072993 0.71359653 0.25333062 -395.06334 0 462400 -395.06334 -395.06334 0.58032907 0.70448007 0.58697907 0.44952807 -395.06334 0 462500 -395.06334 -395.06334 0.40590565 0.43335578 0.66196958 0.12239159 -395.06334 0 462600 -395.06334 -395.06334 0.053166336 0.021165886 0.043775286 0.094557836 -395.06334 0 462700 -395.06334 -395.06334 0.00078283429 -0.00086825676 0.0035034972 -0.0002867376 -395.06334 0 462771 -395.06334 -395.06334 -2.4684578e-06 -1.219378e-05 -1.7890836e-05 2.2679243e-05 -395.06334 0 Loop time of 0.960154 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062490502 -395.063341578 -395.063341578 Force two-norm initial, final = 0.364926 3.49242e-07 Force max component initial, final = 0.269952 6.5209e-08 Final line search alpha, max atom move = 1 6.5209e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81693 | 0.81693 | 0.81693 | 0.0 | 85.08 Neigh | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.76 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.94 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.09 Other | | 0.08749 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462771 -395.09807 -395.09807 15.991 199.30982 18.598831 -169.93565 -395.09807 0 462800 -395.09854 -395.09854 4.6221863 21.695788 -20.267587 12.438357 -395.09854 0 462900 -395.09858 -395.09858 -0.90888766 -1.5086569 -0.13541831 -1.0825878 -395.09858 0 463000 -395.09858 -395.09858 0.62290345 -0.15260657 0.89774167 1.1235753 -395.09858 0 463100 -395.09858 -395.09858 0.080639783 0.028833992 0.10400398 0.10908138 -395.09858 0 463200 -395.09858 -395.09858 0.010253669 -0.0064216562 -0.0081795047 0.045362167 -395.09858 0 463300 -395.09858 -395.09858 -8.0166317e-06 -6.4593273e-06 -2.6090392e-05 8.4998245e-06 -395.09858 0 463400 -395.09858 -395.09858 -4.844963e-06 -4.7784161e-06 -5.6345425e-06 -4.1219306e-06 -395.09858 0 463500 -395.09858 -395.09858 -1.3078476e-08 6.1204082e-09 -1.2649239e-08 -3.2706599e-08 -395.09858 0 463600 -395.09858 -395.09858 6.6794693e-09 5.2146452e-09 7.3589523e-09 7.4648104e-09 -395.09858 0 463614 -395.09858 -395.09858 8.7085293e-10 -1.5952667e-08 9.4544343e-11 1.8470681e-08 -395.09858 0 Loop time of 1.09436 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098073405 -395.098578202 -395.098578202 Force two-norm initial, final = 0.319914 2.96006e-11 Force max component initial, final = 0.239474 2.21986e-11 Final line search alpha, max atom move = 1 2.21986e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93385 | 0.93385 | 0.93385 | 0.0 | 85.33 Neigh | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.58 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.93 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.09 Other | | 0.09906 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23943 ave 23943 max 23943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23943 Ave neighs/atom = 206.405 Neighbor list builds = 50 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 : 463614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463614 -395.12483 -395.12483 -10.622481 104.99498 14.265806 -151.12823 -395.12483 0 463700 -395.12521 -395.12521 -4.1805277 -7.1568466 1.7117623 -7.0964989 -395.12521 0 463800 -395.12522 -395.12522 -0.035111683 -0.159638 0.085342319 -0.031039366 -395.12522 0 463900 -395.12522 -395.12522 0.036786151 0.046367986 -0.0097348313 0.073725296 -395.12522 0 464000 -395.12522 -395.12522 0.023445733 0.0183214 0.028268679 0.023747121 -395.12522 0 464100 -395.12522 -395.12522 0.0007574783 0.0013243226 0.0012400056 -0.00029189329 -395.12522 0 464117 -395.12522 -395.12522 2.1774269e-05 6.7911934e-05 -3.2813126e-05 3.0223998e-05 -395.12522 0 Loop time of 0.68134 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124831498 -395.125219613 -395.125219613 Force two-norm initial, final = 0.226231 1.09314e-07 Force max component initial, final = 0.181578 8.15746e-08 Final line search alpha, max atom move = 1 8.15746e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 81.57 Neigh | 0.044575 | 0.044575 | 0.044575 | 0.0 | 6.54 Comm | 0.021007 | 0.021007 | 0.021007 | 0.0 | 3.08 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.08 Other | | 0.05936 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464117 -395.14689 -395.14689 -31.062713 5.7770019 19.705973 -118.67111 -395.14689 0 464200 -395.1471 -395.1471 -4.1849372 -5.0954435 -3.0773467 -4.3820214 -395.1471 0 464300 -395.1471 -395.1471 0.3774914 0.2285364 0.42087921 0.48305859 -395.1471 0 464400 -395.1471 -395.1471 0.14737531 0.52079807 -0.10636981 0.027697663 -395.1471 0 464500 -395.1471 -395.1471 -0.027002021 -0.014720058 0.19885757 -0.26514358 -395.1471 0 464600 -395.1471 -395.1471 0.0066269594 -0.096688706 -0.047651973 0.16422156 -395.1471 0 464700 -395.1471 -395.1471 0.00046000225 0.033512604 -0.058753629 0.026621032 -395.1471 0 464800 -395.1471 -395.1471 0.0038425944 0.007493942 -0.0063597674 0.010393609 -395.1471 0 464900 -395.1471 -395.1471 4.5292221e-06 -1.5128413e-05 2.4829345e-05 3.8867342e-06 -395.1471 0 465000 -395.1471 -395.1471 -1.2858183e-09 1.481992e-09 -3.7762637e-09 -1.5631832e-09 -395.1471 0 465100 -395.1471 -395.1471 -5.5288828e-09 -5.4738521e-09 -1.025003e-08 -8.6276668e-10 -395.1471 0 465138 -395.1471 -395.1471 -6.4302806e-10 -2.0322139e-09 -2.2746764e-11 1.2587649e-10 -395.1471 0 Loop time of 1.16358 on 1 procs for 1021 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 = -395.146894408 -395.147099664 -395.147099664 Force two-norm initial, final = 0.148059 3.12896e-12 Force max component initial, final = 0.142572 2.44121e-12 Final line search alpha, max atom move = 1 2.44121e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 86.04 Neigh | 0.021424 | 0.021424 | 0.021424 | 0.0 | 1.84 Comm | 0.033879 | 0.033879 | 0.033879 | 0.0 | 2.91 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.09 Other | | 0.1058 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 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 : 465138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465138 -395.16485 -395.16485 -43.058767 -89.832028 25.965825 -65.310096 -395.16485 0 465200 -395.16489 -395.16489 -0.10316435 0.47721824 -0.41528958 -0.3714217 -395.16489 0 465300 -395.16489 -395.16489 -0.21824727 -0.52123578 0.37988236 -0.51338841 -395.16489 0 465400 -395.16489 -395.16489 0.011447294 0.013520315 0.0038723971 0.01694917 -395.16489 0 465500 -395.16489 -395.16489 0.00034083481 0.0011673189 -0.00064281176 0.00049799731 -395.16489 0 465574 -395.16489 -395.16489 0.00037326059 0.00057537282 0.00048168034 6.2728616e-05 -395.16489 0 Loop time of 0.530057 on 1 procs for 436 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164846174 -395.164890599 -395.164890599 Force two-norm initial, final = 0.137542 9.057e-07 Force max component initial, final = 0.107916 6.91222e-07 Final line search alpha, max atom move = 1 6.91222e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46544 | 0.46544 | 0.46544 | 0.0 | 87.81 Neigh | 0.0092478 | 0.0092478 | 0.0092478 | 0.0 | 1.74 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 2.62 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.08 Other | | 0.04098 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 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 : 465574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465574 -395.17521 -395.17521 -46.80204 -170.7656 34.629224 -4.2697428 -395.17521 0 465600 -395.17527 -395.17527 2.7835171 0.36976493 4.457991 3.5227953 -395.17527 0 465700 -395.17527 -395.17527 0.49506723 -0.11902598 0.57634353 1.0278841 -395.17527 0 465800 -395.17527 -395.17527 0.066572278 0.070760323 0.070521054 0.058435458 -395.17527 0 465900 -395.17527 -395.17527 0.014927255 0.027511507 0.01605295 0.0012173071 -395.17527 0 466000 -395.17527 -395.17527 0.00019849652 0.00017951878 0.00019773114 0.00021823964 -395.17527 0 466100 -395.17527 -395.17527 1.1768118e-05 1.3341831e-05 1.8138576e-05 3.8239466e-06 -395.17527 0 466200 -395.17527 -395.17527 -8.4518742e-09 -5.9770833e-09 -1.7919458e-08 -1.4590814e-09 -395.17527 0 466300 -395.17527 -395.17527 -1.1322219e-09 -8.1603178e-10 -2.1797002e-09 -4.0093384e-10 -395.17527 0 466365 -395.17527 -395.17527 1.1015502e-09 1.6135423e-10 3.0484922e-09 9.4804089e-11 -395.17527 0 Loop time of 0.830573 on 1 procs for 791 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175211483 -395.175269807 -395.175269807 Force two-norm initial, final = 0.210263 3.76742e-12 Force max component initial, final = 0.205128 3.66123e-12 Final line search alpha, max atom move = 1 3.66123e-12 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72757 | 0.72757 | 0.72757 | 0.0 | 87.60 Neigh | 0.0050273 | 0.0050273 | 0.0050273 | 0.0 | 0.61 Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 2.87 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07321 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466365 -395.17242 -395.17242 -31.745321 -195.48385 40.118275 60.129614 -395.17242 0 466400 -395.17263 -395.17263 -1.2762272 6.7344777 -3.9185535 -6.6446057 -395.17263 0 466500 -395.17264 -395.17264 -0.17015018 -0.13426654 -0.26741166 -0.10877235 -395.17264 0 466600 -395.17264 -395.17264 -0.19824068 -0.14933647 -0.62243258 0.177047 -395.17264 0 466700 -395.17264 -395.17264 -0.067881835 -0.13655117 0.083183398 -0.15027774 -395.17264 0 466800 -395.17264 -395.17264 0.017041186 0.01757146 0.013317511 0.020234586 -395.17264 0 466850 -395.17264 -395.17264 -2.8219621e-06 -0.0001450023 -3.0131181e-05 0.00016666759 -395.17264 0 Loop time of 0.518904 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172424322 -395.172635743 -395.172635743 Force two-norm initial, final = 0.25404 6.84835e-07 Force max component initial, final = 0.234808 2.00166e-07 Final line search alpha, max atom move = 1 2.00166e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45202 | 0.45202 | 0.45202 | 0.0 | 87.11 Neigh | 0.0047057 | 0.0047057 | 0.0047057 | 0.0 | 0.91 Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 2.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04643 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 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 : 466850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466850 -395.15333 -395.15333 12.047283 -121.12372 20.367121 136.89845 -395.15333 0 466900 -395.15378 -395.15378 2.7838564 4.4441318 2.146279 1.7611583 -395.15378 0 467000 -395.15379 -395.15379 1.4102655 1.0196009 1.6623925 1.5488031 -395.15379 0 467100 -395.15379 -395.15379 -0.1844529 -0.15311179 -0.44243277 0.042185872 -395.15379 0 467200 -395.15379 -395.15379 -0.021235905 0.013926005 0.051964341 -0.12959806 -395.15379 0 467300 -395.15379 -395.15379 -0.15218973 -0.14466027 -0.15282205 -0.15908688 -395.15379 0 467400 -395.15379 -395.15379 -0.00028754162 -0.0002272364 -0.00039776201 -0.00023762646 -395.15379 0 467433 -395.15379 -395.15379 2.1311034e-05 3.2215916e-05 2.5474791e-05 6.242394e-06 -395.15379 0 Loop time of 0.660636 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153327848 -395.153794033 -395.153794033 Force two-norm initial, final = 0.231104 2.60937e-07 Force max component initial, final = 0.164432 7.85654e-08 Final line search alpha, max atom move = 1 7.85654e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56549 | 0.56549 | 0.56549 | 0.0 | 85.60 Neigh | 0.016268 | 0.016268 | 0.016268 | 0.0 | 2.46 Comm | 0.019562 | 0.019562 | 0.019562 | 0.0 | 2.96 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05855 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467433 -395.11221 -395.11221 66.085399 61.85004 -66.448836 202.85499 -395.11221 0 467500 -395.1127 -395.1127 -2.1236644 -6.5212824 -5.0378728 5.188162 -395.1127 0 467600 -395.1127 -395.1127 0.010465895 0.064131568 0.033235096 -0.065968977 -395.1127 0 467700 -395.1127 -395.1127 -0.0039126907 -0.026672726 0.031957537 -0.017022883 -395.1127 0 467800 -395.1127 -395.1127 0.010954892 0.096900237 -0.011759022 -0.052276539 -395.1127 0 467900 -395.1127 -395.1127 1.4897533e-05 0.00011289396 1.7740267e-05 -8.5941625e-05 -395.1127 0 467945 -395.1127 -395.1127 -9.2819272e-06 -4.6689676e-05 2.8245551e-05 -9.4016567e-06 -395.1127 0 Loop time of 0.598819 on 1 procs for 512 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112211561 -395.112702144 -395.112702144 Force two-norm initial, final = 0.274063 6.81515e-08 Force max component initial, final = 0.24366 5.60848e-08 Final line search alpha, max atom move = 1 5.60848e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50357 | 0.50357 | 0.50357 | 0.0 | 84.09 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 3.99 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 3.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.05249 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 467945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467945 -395.07527 -395.07527 48.699889 -52.334017 -46.921148 245.35483 -395.07527 0 468000 -395.0764 -395.0764 2.1137703 -10.671982 -3.469004 20.482297 -395.0764 0 468100 -395.07643 -395.07643 1.0153623 2.2987245 -1.6486649 2.3960275 -395.07643 0 468200 -395.07643 -395.07643 0.18142351 0.25937263 0.11958978 0.16530811 -395.07643 0 468300 -395.07643 -395.07643 0.01720168 0.022164387 0.021555523 0.0078851308 -395.07643 0 468400 -395.07643 -395.07643 0.019606937 -0.050399346 0.040792443 0.068427714 -395.07643 0 468500 -395.07643 -395.07643 0.022188956 0.030150231 0.019578716 0.016837921 -395.07643 0 468520 -395.07643 -395.07643 0.013730203 -0.025019979 0.042250898 0.023959689 -395.07643 0 Loop time of 0.700597 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075267503 -395.076430188 -395.076430188 Force two-norm initial, final = 0.323387 6.76996e-05 Force max component initial, final = 0.294735 5.07617e-05 Final line search alpha, max atom move = 1 5.07617e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57679 | 0.57679 | 0.57679 | 0.0 | 82.33 Neigh | 0.040908 | 0.040908 | 0.040908 | 0.0 | 5.84 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 3.09 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.06049 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 64 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 : 468520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468520 -395.033 -395.033 96.276541 15.555883 -75.838116 349.11186 -395.033 0 468600 -395.03504 -395.03504 8.2169407 30.223525 -15.932245 10.359542 -395.03504 0 468700 -395.03506 -395.03506 -1.3971313 -0.17690443 -3.3554593 -0.65903006 -395.03506 0 468800 -395.03507 -395.03507 -0.99192511 -0.024845409 -1.01445 -1.9364799 -395.03507 0 468900 -395.03507 -395.03507 -0.16644204 0.56492836 -0.65703154 -0.40722294 -395.03507 0 469000 -395.03507 -395.03507 -0.27801874 -0.21595653 -0.32761432 -0.29048538 -395.03507 0 469100 -395.03507 -395.03507 -0.0017528569 0.01009004 0.012862081 -0.028210692 -395.03507 0 469200 -395.03507 -395.03507 0.028254758 0.014763083 0.034714609 0.035286582 -395.03507 0 469300 -395.03507 -395.03507 0.000137169 -0.00015370465 0.00029090967 0.00027430198 -395.03507 0 469400 -395.03507 -395.03507 1.0057729e-08 1.427406e-07 1.6293978e-07 -2.7550719e-07 -395.03507 0 469500 -395.03507 -395.03507 1.3948419e-09 -1.5008687e-09 5.7407885e-09 -5.5394292e-11 -395.03507 0 469522 -395.03507 -395.03507 -6.1367682e-10 -2.3996969e-09 -1.2910385e-10 6.8777025e-10 -395.03507 0 Loop time of 1.17796 on 1 procs for 1002 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033004171 -395.03506693 -395.03506693 Force two-norm initial, final = 0.449445 4.51028e-12 Force max component initial, final = 0.41941 2.88346e-12 Final line search alpha, max atom move = 1 2.88346e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99159 | 0.99159 | 0.99159 | 0.0 | 84.18 Neigh | 0.047348 | 0.047348 | 0.047348 | 0.0 | 4.02 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 3.01 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.09 Other | | 0.1023 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 87 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 : 469522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469522 -394.99126 -394.99126 80.736864 19.477594 -93.719509 316.45251 -394.99126 0 469600 -394.99279 -394.99279 -11.858119 -0.59491007 -7.4124754 -27.566971 -394.99279 0 469700 -394.99279 -394.99279 -0.22932904 -0.23613601 0.11315884 -0.56500996 -394.99279 0 469800 -394.99279 -394.99279 -0.086769252 -0.1401259 -0.12135739 0.0011755328 -394.99279 0 469900 -394.99279 -394.99279 -0.001476851 -0.011514373 0.016981606 -0.0098977855 -394.99279 0 470000 -394.99279 -394.99279 -1.4041417e-05 -1.3187931e-05 -1.3917916e-05 -1.5018404e-05 -394.99279 0 470100 -394.99279 -394.99279 8.0344426e-09 1.3239998e-08 4.0439177e-09 6.8194122e-09 -394.99279 0 470143 -394.99279 -394.99279 -1.1504365e-07 -1.6195726e-07 -1.0416302e-07 -7.901068e-08 -394.99279 0 Loop time of 0.776686 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991257117 -394.992792438 -394.992792438 Force two-norm initial, final = 0.413394 2.51406e-10 Force max component initial, final = 0.380235 1.94626e-10 Final line search alpha, max atom move = 1 1.94626e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65864 | 0.65864 | 0.65864 | 0.0 | 84.80 Neigh | 0.024214 | 0.024214 | 0.024214 | 0.0 | 3.12 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 2.98 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06984 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 42 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 : 470143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470143 -394.94865 -394.94865 69.658143 19.95399 -77.830168 266.85061 -394.94865 0 470200 -394.94963 -394.94963 -2.3076904 -8.9590298 6.6333726 -4.5974141 -394.94963 0 470300 -394.94966 -394.94966 -0.0059756676 0.41290889 -0.49069293 0.059857045 -394.94966 0 470400 -394.94966 -394.94966 0.46635349 0.093261809 0.42130383 0.88449484 -394.94966 0 470500 -394.94966 -394.94966 -0.049735288 -0.40461725 0.14504457 0.11036682 -394.94966 0 470600 -394.94966 -394.94966 0.0014999635 0.026744116 -0.038795488 0.016551262 -394.94966 0 470700 -394.94966 -394.94966 -0.0059622223 -0.0061749285 -0.0050442875 -0.006667451 -394.94966 0 470800 -394.94966 -394.94966 -3.7436389e-05 0.000158063 -0.00026145934 -8.9128249e-06 -394.94966 0 470900 -394.94966 -394.94966 -3.3885087e-06 -3.4038215e-06 -3.035026e-06 -3.7266784e-06 -394.94966 0 470981 -394.94966 -394.94966 -9.6854987e-08 -7.641704e-08 -9.7294063e-08 -1.1685386e-07 -394.94966 0 Loop time of 0.970491 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948650776 -394.94966022 -394.94966022 Force two-norm initial, final = 0.347004 2.08124e-10 Force max component initial, final = 0.320677 1.40404e-10 Final line search alpha, max atom move = 1 1.40404e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82561 | 0.82561 | 0.82561 | 0.0 | 85.07 Neigh | 0.030372 | 0.030372 | 0.030372 | 0.0 | 3.13 Comm | 0.028699 | 0.028699 | 0.028699 | 0.0 | 2.96 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08478 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 470981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470981 -394.90722 -394.90722 81.994491 41.881902 -45.952951 250.05452 -394.90722 0 471000 -394.90794 -394.90794 -3.1060078 -32.874413 32.799054 -9.2426643 -394.90794 0 471100 -394.90805 -394.90805 1.0307706 -0.22320929 5.151933 -1.836412 -394.90805 0 471200 -394.90805 -394.90805 0.12473335 0.25538517 0.075642759 0.04317213 -394.90805 0 471300 -394.90805 -394.90805 0.050387169 0.078926975 0.075304564 -0.0030700319 -394.90805 0 471400 -394.90805 -394.90805 -0.0011231934 -0.0056667511 -0.0057391739 0.0080363449 -394.90805 0 471499 -394.90805 -394.90805 0.00015854699 -5.2824834e-05 -0.00012551483 0.00065398064 -394.90805 0 Loop time of 0.559788 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907224217 -394.908048719 -394.908048719 Force two-norm initial, final = 0.319642 2.0886e-06 Force max component initial, final = 0.300527 7.85911e-07 Final line search alpha, max atom move = 1 7.85911e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47207 | 0.47207 | 0.47207 | 0.0 | 84.33 Neigh | 0.024791 | 0.024791 | 0.024791 | 0.0 | 4.43 Comm | 0.016577 | 0.016577 | 0.016577 | 0.0 | 2.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.08 Other | | 0.04579 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471499 -394.87097 -394.87097 95.306364 65.296169 -18.609388 239.23231 -394.87097 0 471500 -394.871 -394.871 -80.995111 -92.585319 -137.2385 -13.161509 -394.871 0 471600 -394.87164 -394.87164 -4.3631933 -10.39338 -0.8549154 -1.841284 -394.87164 0 471700 -394.87165 -394.87165 0.14649154 0.61559018 0.093886415 -0.27000197 -394.87165 0 471800 -394.87165 -394.87165 -0.0097738745 -0.060812897 -0.049995523 0.081486797 -394.87165 0 471900 -394.87165 -394.87165 0.0019818938 0.015102736 -0.023898499 0.014741445 -394.87165 0 471918 -394.87165 -394.87165 -0.058433999 -0.061670582 -0.063142734 -0.05048868 -394.87165 0 Loop time of 0.470513 on 1 procs for 419 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.870973925 -394.871650267 -394.871650267 Force two-norm initial, final = 0.306428 0.000129949 Force max component initial, final = 0.28756 7.59189e-05 Final line search alpha, max atom move = 1 7.59189e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 83.31 Neigh | 0.026212 | 0.026212 | 0.026212 | 0.0 | 5.57 Comm | 0.014107 | 0.014107 | 0.014107 | 0.0 | 3.00 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.08 Other | | 0.03773 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471918 -394.84351 -394.84351 97.710333 72.329897 -1.4881776 222.28928 -394.84351 0 472000 -394.84398 -394.84398 11.537171 17.799048 -1.9033456 18.71581 -394.84398 0 472100 -394.84399 -394.84399 -1.8118885 -2.2563956 -0.99933229 -2.1799377 -394.84399 0 472200 -394.84399 -394.84399 -0.16227435 -0.015088517 -0.36594564 -0.1057889 -394.84399 0 472300 -394.84399 -394.84399 0.012671168 0.0059511856 0.021722035 0.010340284 -394.84399 0 472400 -394.84399 -394.84399 0.00023366515 0.0001903057 0.0003291084 0.00018158136 -394.84399 0 472500 -394.84399 -394.84399 1.7488925e-07 1.0090839e-07 1.7013817e-07 2.5362118e-07 -394.84399 0 472600 -394.84399 -394.84399 -1.4630084e-08 -9.8645491e-10 -2.0177717e-08 -2.272608e-08 -394.84399 0 472666 -394.84399 -394.84399 -1.4408842e-09 -2.5565976e-09 -2.7414934e-09 9.754382e-10 -394.84399 0 Loop time of 0.865266 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.843508623 -394.843991376 -394.843991376 Force two-norm initial, final = 0.28567 5.54393e-12 Force max component initial, final = 0.267237 3.2967e-12 Final line search alpha, max atom move = 1 3.2967e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73555 | 0.73555 | 0.73555 | 0.0 | 85.01 Neigh | 0.031754 | 0.031754 | 0.031754 | 0.0 | 3.67 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 2.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.07196 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 68 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 : 472666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472666 -394.82722 -394.82722 84.569594 57.447032 9.2446056 187.01715 -394.82722 0 472700 -394.82745 -394.82745 3.6479391 3.7440777 3.546177 3.6535626 -394.82745 0 472800 -394.82748 -394.82748 2.7251591 3.8459574 1.9160307 2.4134891 -394.82748 0 472900 -394.82748 -394.82748 0.035273346 -0.16527245 0.24419211 0.026900377 -394.82748 0 473000 -394.82748 -394.82748 0.01541479 0.032179649 -0.0073679007 0.021432622 -394.82748 0 473100 -394.82748 -394.82748 -1.7344375e-05 -0.0015422662 -0.0014854021 0.0029756352 -394.82748 0 473200 -394.82748 -394.82748 0.00064145231 0.00065996365 0.00064034634 0.00062404693 -394.82748 0 473300 -394.82748 -394.82748 -1.3668807e-07 3.0536373e-06 -3.4460391e-06 -1.7662452e-08 -394.82748 0 473400 -394.82748 -394.82748 -1.8899413e-09 8.8399761e-08 -1.1966633e-07 2.5596749e-08 -394.82748 0 473500 -394.82748 -394.82748 3.3108472e-10 -5.4352436e-10 1.2995007e-09 2.3727784e-10 -394.82748 0 473514 -394.82748 -394.82748 -1.8030364e-10 7.8696877e-10 4.4236616e-10 -1.7702458e-09 -394.82748 0 Loop time of 0.985308 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827223615 -394.827478326 -394.827478326 Force two-norm initial, final = 0.237535 3.90287e-12 Force max component initial, final = 0.224869 2.12846e-12 Final line search alpha, max atom move = 1 2.12846e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85054 | 0.85054 | 0.85054 | 0.0 | 86.32 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 2.27 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 2.83 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08343 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 40 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 : 473514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473514 -394.82301 -394.82301 55.214718 21.707279 19.190526 124.74635 -394.82301 0 473600 -394.82309 -394.82309 1.4992163 1.8138516 1.2963406 1.3874568 -394.82309 0 473700 -394.82309 -394.82309 0.25655508 0.57803487 -0.25600868 0.44763906 -394.82309 0 473800 -394.82309 -394.82309 0.12801919 0.050020515 0.24784011 0.086196955 -394.82309 0 473900 -394.82309 -394.82309 0.079148782 0.057470881 0.052761284 0.12721418 -394.82309 0 474000 -394.82309 -394.82309 8.1835726e-05 9.108005e-07 0.00011852323 0.00012607315 -394.82309 0 474100 -394.82309 -394.82309 2.0259115e-06 -4.3755271e-06 -4.686022e-06 1.5139284e-05 -394.82309 0 474200 -394.82309 -394.82309 -1.4288018e-08 6.1891726e-09 -3.3064362e-08 -1.5988864e-08 -394.82309 0 474300 -394.82309 -394.82309 -3.1063956e-09 -1.2525281e-09 -6.8743948e-09 -1.1922639e-09 -394.82309 0 474315 -394.82309 -394.82309 7.5981282e-10 7.8402347e-10 -2.6124945e-10 1.7566644e-09 -394.82309 0 Loop time of 0.902577 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.823011823 -394.823093451 -394.823093451 Force two-norm initial, final = 0.154824 2.84941e-12 Force max component initial, final = 0.150015 2.11241e-12 Final line search alpha, max atom move = 1 2.11241e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78205 | 0.78205 | 0.78205 | 0.0 | 86.65 Neigh | 0.017147 | 0.017147 | 0.017147 | 0.0 | 1.90 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 2.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.0768 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 36 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 : 474315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474315 -394.8304 -394.8304 16.702619 -24.255459 29.72931 44.634005 -394.8304 0 474400 -394.83048 -394.83048 1.2244207 1.254016 0.83121328 1.5880327 -394.83048 0 474500 -394.83048 -394.83048 0.40453493 0.77412642 0.71227406 -0.27279568 -394.83048 0 474600 -394.83048 -394.83048 0.054971423 0.085695268 0.17035712 -0.09113812 -394.83048 0 474700 -394.83048 -394.83048 -0.017067188 0.10782816 0.091752025 -0.25078174 -394.83048 0 474800 -394.83048 -394.83048 -0.0026651116 -0.00022109188 -0.0049682973 -0.0028059456 -394.83048 0 474900 -394.83048 -394.83048 0.0023111178 0.0022653067 0.0023164326 0.0023516141 -394.83048 0 475000 -394.83048 -394.83048 -0.00046878196 -0.00067156229 -0.00022018731 -0.00051459628 -394.83048 0 475100 -394.83048 -394.83048 1.0651626e-07 8.4143756e-08 1.2847291e-07 1.0693211e-07 -394.83048 0 475167 -394.83048 -394.83048 8.0185012e-10 1.1442206e-09 -8.1917314e-10 2.0805029e-09 -394.83048 0 Loop time of 0.856229 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.830399503 -394.830476392 -394.830476392 Force two-norm initial, final = 0.0765982 4.64214e-12 Force max component initial, final = 0.0536794 2.50202e-12 Final line search alpha, max atom move = 1 2.50202e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75859 | 0.75859 | 0.75859 | 0.0 | 88.60 Neigh | 0.0045359 | 0.0045359 | 0.0045359 | 0.0 | 0.53 Comm | 0.023125 | 0.023125 | 0.023125 | 0.0 | 2.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.08 Other | | 0.06913 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 475167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475167 -394.84807 -394.84807 -14.780956 -56.177783 44.002911 -32.167995 -394.84807 0 475200 -394.8483 -394.8483 1.5355157 3.8215102 5.0474406 -4.2624038 -394.8483 0 475300 -394.84831 -394.84831 -0.38954148 -0.21433312 -0.13193833 -0.82235299 -394.84831 0 475400 -394.84831 -394.84831 -0.45380509 -0.78782653 -0.0073718788 -0.56621686 -394.84831 0 475500 -394.84831 -394.84831 -0.55592328 -0.52795511 -1.1817539 0.041939154 -394.84831 0 475600 -394.84831 -394.84831 -0.0062546479 -0.24432931 0.035597945 0.18996742 -394.84831 0 475700 -394.84831 -394.84831 4.3014175e-05 5.9446213e-05 -4.1405971e-05 0.00011100228 -394.84831 0 475800 -394.84831 -394.84831 3.3428984e-06 6.438917e-06 -1.0309651e-05 1.3899429e-05 -394.84831 0 475900 -394.84831 -394.84831 3.3187266e-07 9.0588188e-07 1.3878124e-06 -1.2980763e-06 -394.84831 0 476000 -394.84831 -394.84831 -4.3632374e-08 -3.7955418e-08 6.3210522e-08 -1.5615223e-07 -394.84831 0 476100 -394.84831 -394.84831 -5.1229393e-09 -1.4864187e-08 -3.2072916e-09 2.7026606e-09 -394.84831 0 476200 -394.84831 -394.84831 -3.6812264e-09 5.7547379e-09 -9.5278397e-09 -7.2705772e-09 -394.84831 0 476294 -394.84831 -394.84831 -4.1382412e-09 -7.0825469e-09 -1.437074e-08 9.0385635e-09 -394.84831 0 Loop time of 1.13141 on 1 procs for 1127 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848065797 -394.848307389 -394.848307389 Force two-norm initial, final = 0.106106 2.28322e-11 Force max component initial, final = 0.0675628 1.72807e-11 Final line search alpha, max atom move = 1 1.72807e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 88.87 Neigh | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.16 Comm | 0.03061 | 0.03061 | 0.03061 | 0.0 | 2.71 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.08 Other | | 0.09233 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 476294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476294 -394.87399 -394.87399 -27.617668 -56.275537 67.023201 -93.600668 -394.87399 0 476300 -394.87435 -394.87435 -22.676511 -47.376625 -10.35769 -10.295218 -394.87435 0 476400 -394.87444 -394.87444 1.1269826 1.0105716 1.3887452 0.98163098 -394.87444 0 476500 -394.87445 -394.87445 -0.047320414 0.029289986 -0.024304299 -0.14694693 -394.87445 0 476600 -394.87445 -394.87445 -0.084422244 -0.037972226 -0.31025117 0.094956664 -394.87445 0 476700 -394.87445 -394.87445 -0.0010111957 0.015459094 0.010625473 -0.029118154 -394.87445 0 476800 -394.87445 -394.87445 -2.4319102e-05 0.00020961912 -0.0005558035 0.00027322707 -394.87445 0 476900 -394.87445 -394.87445 1.4659239e-05 3.1143529e-05 1.1011125e-05 1.8230625e-06 -394.87445 0 477000 -394.87445 -394.87445 -2.4954045e-05 -2.49837e-05 -2.5112577e-05 -2.4765857e-05 -394.87445 0 477100 -394.87445 -394.87445 -2.5466033e-08 -6.2755602e-08 4.0280726e-08 -5.3923224e-08 -394.87445 0 477160 -394.87445 -394.87445 -1.9168351e-09 -3.7398773e-09 -3.5100707e-09 1.4994427e-09 -394.87445 0 Loop time of 0.883135 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873986066 -394.874446586 -394.874446586 Force two-norm initial, final = 0.166613 7.41794e-12 Force max component initial, final = 0.112563 4.49758e-12 Final line search alpha, max atom move = 1 4.49758e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76765 | 0.76765 | 0.76765 | 0.0 | 86.92 Neigh | 0.019648 | 0.019648 | 0.019648 | 0.0 | 2.22 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 2.81 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.08 Other | | 0.07006 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 44 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 : 477160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477160 -394.90559 -394.90559 -29.411535 -37.00138 93.787654 -145.02088 -394.90559 0 477200 -394.90625 -394.90625 -4.4022567 -2.8746009 -6.2169933 -4.115176 -394.90625 0 477300 -394.90628 -394.90628 0.072305108 0.43756414 -0.6907005 0.47005168 -394.90628 0 477400 -394.90628 -394.90628 0.14909973 0.19664493 0.1602866 0.090367664 -394.90628 0 477442 -394.90628 -394.90628 -0.090625494 -0.11462576 -0.061818125 -0.0954326 -394.90628 0 Loop time of 0.306997 on 1 procs for 282 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905591676 -394.906282329 -394.906282329 Force two-norm initial, final = 0.22479 0.000194223 Force max component initial, final = 0.174385 0.000137831 Final line search alpha, max atom move = 1 0.000137831 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25767 | 0.25767 | 0.25767 | 0.0 | 83.93 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 5.55 Comm | 0.0088494 | 0.0088494 | 0.0088494 | 0.0 | 2.88 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.08 Other | | 0.02316 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 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 : 477442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477442 -394.94069 -394.94069 -37.935376 -22.370807 114.12656 -205.56189 -394.94069 0 477500 -394.94175 -394.94175 -0.079025427 -6.5935151 6.9225071 -0.56606832 -394.94175 0 477600 -394.94178 -394.94178 0.48538969 0.40159478 0.4795002 0.57507409 -394.94178 0 477700 -394.94178 -394.94178 -0.5221096 -0.56846556 -0.28785823 -0.71000503 -394.94178 0 477800 -394.94178 -394.94178 -0.014638949 -0.1716031 0.047245081 0.080441177 -394.94178 0 477900 -394.94178 -394.94178 0.20283706 -0.4047462 0.26453272 0.74872465 -394.94178 0 478000 -394.94178 -394.94178 -0.048552435 -0.067392253 0.054348756 -0.13261381 -394.94178 0 478100 -394.94178 -394.94178 0.0010670239 0.0017565647 -0.038986172 0.040430679 -394.94178 0 478126 -394.94178 -394.94178 0.003008261 0.0021277886 0.018613652 -0.011716657 -394.94178 0 Loop time of 0.865471 on 1 procs for 684 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 = -394.940692642 -394.941784692 -394.941784692 Force two-norm initial, final = 0.296881 4.56076e-05 Force max component initial, final = 0.247159 2.23726e-05 Final line search alpha, max atom move = 1 2.23726e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7244 | 0.7244 | 0.7244 | 0.0 | 83.70 Neigh | 0.043448 | 0.043448 | 0.043448 | 0.0 | 5.02 Comm | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.92 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.07148 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23860 ave 23860 max 23860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23860 Ave neighs/atom = 205.69 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 : 478126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478126 -394.97911 -394.97911 -81.688755 -37.151246 100.93498 -308.85 -394.97911 0 478200 -394.98119 -394.98119 -15.660933 -32.900691 -22.144642 8.0625355 -394.98119 0 478300 -394.98127 -394.98127 0.053401886 0.20261316 0.33329124 -0.37569874 -394.98127 0 478400 -394.98127 -394.98127 -0.37052889 -0.28922267 -0.32015141 -0.50221261 -394.98127 0 478500 -394.98127 -394.98127 -0.049186652 0.31555192 -0.1672413 -0.29587058 -394.98127 0 478600 -394.98127 -394.98127 0.00024452976 0.0024744397 -0.00057013424 -0.0011707162 -394.98127 0 478676 -394.98127 -394.98127 -6.4531225e-07 6.635115e-07 -1.5243836e-07 -2.4470099e-06 -394.98127 0 Loop time of 0.6305 on 1 procs for 550 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.979114147 -394.981270719 -394.981270719 Force two-norm initial, final = 0.409421 1.72365e-08 Force max component initial, final = 0.371297 4.06559e-09 Final line search alpha, max atom move = 1 4.06559e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52154 | 0.52154 | 0.52154 | 0.0 | 82.72 Neigh | 0.041877 | 0.041877 | 0.041877 | 0.0 | 6.64 Comm | 0.018659 | 0.018659 | 0.018659 | 0.0 | 2.96 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.04778 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 Neighbor list builds = 86 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 : 478676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478676 -395.02185 -395.02185 -85.643422 3.003127 60.76681 -320.7002 -395.02185 0 478700 -395.02353 -395.02353 3.2929257 2.7613066 -8.4873739 15.604844 -395.02353 0 478800 -395.02378 -395.02378 -7.2218605 -3.7993425 -8.3280695 -9.5381694 -395.02378 0 478900 -395.02379 -395.02379 0.012235017 0.27048026 -0.13133099 -0.10244421 -395.02379 0 479000 -395.02379 -395.02379 0.010324338 -0.11028465 0.35210434 -0.21084668 -395.02379 0 479100 -395.02379 -395.02379 0.35940347 0.36850983 0.34483402 0.36486656 -395.02379 0 479200 -395.02379 -395.02379 -0.0047824573 -0.0074287402 0.0080302797 -0.014948911 -395.02379 0 479300 -395.02379 -395.02379 -0.00061324045 -0.00058223017 -0.00079397916 -0.00046351201 -395.02379 0 479400 -395.02379 -395.02379 -1.4048764e-06 -6.9409733e-07 -2.2084543e-06 -1.3120776e-06 -395.02379 0 479499 -395.02379 -395.02379 1.2996279e-08 1.1539681e-09 2.9310006e-08 8.5248636e-09 -395.02379 0 Loop time of 0.878174 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02185455 -395.023788516 -395.023788516 Force two-norm initial, final = 0.408014 4.0626e-11 Force max component initial, final = 0.38545 3.52157e-11 Final line search alpha, max atom move = 1 3.52157e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74224 | 0.74224 | 0.74224 | 0.0 | 84.52 Neigh | 0.042572 | 0.042572 | 0.042572 | 0.0 | 4.85 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 2.89 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.06712 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 90 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 : 479499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479499 -395.061 -395.061 -33.215868 111.66045 16.845279 -228.15333 -395.061 0 479500 -395.06106 -395.06106 69.968449 88.978805 70.456712 50.46983 -395.06106 0 479600 -395.06188 -395.06188 -15.84931 -6.2075458 -27.402988 -13.937396 -395.06188 0 479700 -395.06189 -395.06189 0.28352088 0.92707165 -0.29669685 0.22018785 -395.06189 0 479800 -395.06189 -395.06189 0.23558285 0.30102177 0.32496086 0.080765927 -395.06189 0 479900 -395.06189 -395.06189 0.22514163 0.27501303 0.22625238 0.1741595 -395.06189 0 480000 -395.06189 -395.06189 0.062838982 0.073713684 0.073494407 0.041308855 -395.06189 0 480100 -395.06189 -395.06189 0.09856517 0.137393 0.097646289 0.060656222 -395.06189 0 480200 -395.06189 -395.06189 0.011732207 -0.0079334731 0.013557768 0.029572325 -395.06189 0 480300 -395.06189 -395.06189 -0.0021466109 -0.005941906 -0.0034956881 0.0029977613 -395.06189 0 480400 -395.06189 -395.06189 -0.00033464165 -0.00026161825 -0.0001886197 -0.00055368698 -395.06189 0 480403 -395.06189 -395.06189 -0.0015924515 -0.0013143219 -0.0016227621 -0.0018402705 -395.06189 0 Loop time of 0.925508 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060999486 -395.061886993 -395.061886993 Force two-norm initial, final = 0.315167 3.34663e-06 Force max component initial, final = 0.274159 2.21183e-06 Final line search alpha, max atom move = 1 2.21183e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80906 | 0.80906 | 0.80906 | 0.0 | 87.42 Neigh | 0.017897 | 0.017897 | 0.017897 | 0.0 | 1.93 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 2.75 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.07208 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 40 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 : 480403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480403 -395.08936 -395.08936 11.346369 206.5703 -15.347896 -157.1833 -395.08936 0 480500 -395.0898 -395.0898 0.35310765 -1.8515416 0.49806126 2.4128033 -395.0898 0 480600 -395.0898 -395.0898 -0.28437702 -0.55164422 -0.42536084 0.12387401 -395.0898 0 480700 -395.0898 -395.0898 0.26122643 0.69913864 -0.1585133 0.24305396 -395.0898 0 480800 -395.0898 -395.0898 0.0092781103 -0.029522793 -0.011734969 0.069092093 -395.0898 0 480900 -395.0898 -395.0898 0.0055295845 -0.0016404907 0.019957491 -0.0017282472 -395.0898 0 481000 -395.0898 -395.0898 -0.00010826589 0.0004933191 -1.0259202e-05 -0.00080785757 -395.0898 0 481100 -395.0898 -395.0898 -0.00069511254 -0.00017243948 -0.00041241899 -0.0015004792 -395.0898 0 481200 -395.0898 -395.0898 1.327124e-07 2.5539012e-07 -1.329053e-08 1.5603763e-07 -395.0898 0 481300 -395.0898 -395.0898 -5.0009027e-09 -1.5617753e-08 6.6329916e-09 -6.0179469e-09 -395.0898 0 481400 -395.0898 -395.0898 3.9186345e-10 6.5897104e-09 -4.387358e-09 -1.026762e-09 -395.0898 0 481500 -395.0898 -395.0898 2.3584296e-09 1.0056498e-09 3.4249731e-09 2.6446658e-09 -395.0898 0 481567 -395.0898 -395.0898 -2.381163e-09 -2.7793949e-09 -1.2771138e-09 -3.0869803e-09 -395.0898 0 Loop time of 1.21171 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.089360266 -395.089801284 -395.089801284 Force two-norm initial, final = 0.316068 5.28707e-12 Force max component initial, final = 0.248197 3.70992e-12 Final line search alpha, max atom move = 1 3.70992e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 87.74 Neigh | 0.018195 | 0.018195 | 0.018195 | 0.0 | 1.50 Comm | 0.033145 | 0.033145 | 0.033145 | 0.0 | 2.74 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.09 Other | | 0.09594 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481567 -395.10747 -395.10747 15.405115 185.76273 -21.468632 -118.07875 -395.10747 0 481600 -395.1077 -395.1077 6.7812903 4.9324667 8.1246128 7.2867914 -395.1077 0 481700 -395.10772 -395.10772 -0.053127885 -0.33700019 0.092949625 0.084666913 -395.10772 0 481800 -395.10772 -395.10772 0.095226766 0.16729556 0.15539994 -0.037015206 -395.10772 0 481864 -395.10772 -395.10772 -0.00019958754 -0.00012277619 -0.00049625172 2.0265306e-05 -395.10772 0 Loop time of 0.319428 on 1 procs for 297 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107468648 -395.107720319 -395.107720319 Force two-norm initial, final = 0.267642 2.08164e-06 Force max component initial, final = 0.223188 5.96277e-07 Final line search alpha, max atom move = 1 5.96277e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27537 | 0.27537 | 0.27537 | 0.0 | 86.21 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 3.17 Comm | 0.0088525 | 0.0088525 | 0.0088525 | 0.0 | 2.77 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.08 Other | | 0.02476 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481864 -395.11986 -395.11986 1.5167102 101.26513 -15.732666 -80.982337 -395.11986 0 481900 -395.11995 -395.11995 3.5512222 -5.8895795 11.611128 4.9321181 -395.11995 0 482000 -395.11996 -395.11996 -0.36119554 -0.32662901 0.48554868 -1.2425063 -395.11996 0 482100 -395.11996 -395.11996 -0.13454136 -1.0262092 -0.24335503 0.86594019 -395.11996 0 482200 -395.11996 -395.11996 0.60012057 0.39454072 0.8072098 0.59861118 -395.11996 0 482300 -395.11996 -395.11996 0.084162355 0.075132867 0.080485241 0.096868957 -395.11996 0 482400 -395.11996 -395.11996 0.029060614 0.04353939 0.00052369651 0.043118756 -395.11996 0 482500 -395.11996 -395.11996 0.026283285 0.032211915 0.023769308 0.022868632 -395.11996 0 482600 -395.11996 -395.11996 0.0067638904 0.0060227185 0.011152341 0.0031166114 -395.11996 0 482700 -395.11996 -395.11996 1.1171692e-06 1.5316034e-06 2.2406666e-07 1.5958376e-06 -395.11996 0 482800 -395.11996 -395.11996 7.4612762e-09 1.0264388e-08 5.0823725e-09 7.0370682e-09 -395.11996 0 482900 -395.11996 -395.11996 6.2194393e-09 1.145363e-08 1.8151658e-09 5.3895222e-09 -395.11996 0 483000 -395.11996 -395.11996 -2.6685706e-10 -4.7567752e-10 -1.329038e-09 1.0041443e-09 -395.11996 0 483009 -395.11996 -395.11996 -1.2631511e-09 -5.9759059e-10 -2.7144928e-09 -4.7737001e-10 -395.11996 0 Loop time of 1.19386 on 1 procs for 1145 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11986474 -395.119958109 -395.119958109 Force two-norm initial, final = 0.157909 3.43779e-12 Force max component initial, final = 0.121664 3.26139e-12 Final line search alpha, max atom move = 1 3.26139e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 88.23 Neigh | 0.011654 | 0.011654 | 0.011654 | 0.0 | 0.98 Comm | 0.03239 | 0.03239 | 0.03239 | 0.0 | 2.71 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.08 Other | | 0.09528 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483009 -395.12898 -395.12898 -12.209475 3.2614706 -8.7415713 -31.148324 -395.12898 0 483100 -395.12899 -395.12899 -0.16469297 -0.26355448 0.13227401 -0.36279846 -395.12899 0 483200 -395.12899 -395.12899 0.0029265966 0.017165567 -0.0019087697 -0.0064770072 -395.12899 0 483300 -395.12899 -395.12899 0.0012798146 0.0012966992 0.0045731547 -0.0020304102 -395.12899 0 483316 -395.12899 -395.12899 0.012220027 0.016222294 0.022905813 -0.0024680245 -395.12899 0 Loop time of 0.314325 on 1 procs for 307 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12898266 -395.128993541 -395.128993541 Force two-norm initial, final = 0.0400189 3.40576e-05 Force max component initial, final = 0.0374217 2.75187e-05 Final line search alpha, max atom move = 1 2.75187e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27767 | 0.27767 | 0.27767 | 0.0 | 88.34 Neigh | 0.0027168 | 0.0027168 | 0.0027168 | 0.0 | 0.86 Comm | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 2.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.09 Other | | 0.02505 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483316 -395.1332 -395.1332 -24.130493 -92.041844 0.46029522 19.190071 -395.1332 0 483400 -395.13328 -395.13328 0.10640324 -0.052470833 0.58722123 -0.21554069 -395.13328 0 483500 -395.13328 -395.13328 -0.3567561 -0.26590269 -0.39805583 -0.40630977 -395.13328 0 483600 -395.13328 -395.13328 -0.13523982 -0.013749894 -0.2291516 -0.16281796 -395.13328 0 483700 -395.13328 -395.13328 0.01639327 0.025289682 -0.0046032763 0.028493403 -395.13328 0 483800 -395.13328 -395.13328 0.00015174046 9.6990582e-05 0.00014927856 0.00020895223 -395.13328 0 483900 -395.13328 -395.13328 -5.1193714e-07 -9.3598623e-06 -3.9578791e-06 1.178193e-05 -395.13328 0 484000 -395.13328 -395.13328 5.9735811e-10 1.1858818e-07 -9.458756e-08 -2.2208548e-08 -395.13328 0 484029 -395.13328 -395.13328 -5.9135925e-08 2.7780808e-08 -2.6843228e-07 6.3243697e-08 -395.13328 0 Loop time of 0.731359 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133202066 -395.133279434 -395.133279434 Force two-norm initial, final = 0.116167 3.35781e-10 Force max component initial, final = 0.110577 3.22466e-10 Final line search alpha, max atom move = 1 3.22466e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64713 | 0.64713 | 0.64713 | 0.0 | 88.48 Neigh | 0.0053406 | 0.0053406 | 0.0053406 | 0.0 | 0.73 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.71 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.08 Other | | 0.05829 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484029 -395.12752 -395.12752 -37.562294 -175.76627 5.8414942 57.237898 -395.12752 0 484100 -395.12773 -395.12773 -0.56135076 0.12258507 -0.69380276 -1.1128346 -395.12773 0 484200 -395.12773 -395.12773 0.050422351 0.034957093 0.17654165 -0.060231686 -395.12773 0 484300 -395.12773 -395.12773 0.0094150913 -0.0041799399 0.0070383541 0.02538686 -395.12773 0 484400 -395.12773 -395.12773 0.0020051782 -0.0013243439 0.030086915 -0.022747036 -395.12773 0 484500 -395.12773 -395.12773 7.0895015e-05 0.00014294934 3.2352376e-05 3.7383324e-05 -395.12773 0 484600 -395.12773 -395.12773 6.1724092e-07 7.3934402e-07 5.057132e-07 6.0666554e-07 -395.12773 0 484700 -395.12773 -395.12773 1.4771132e-08 1.4028544e-08 3.879108e-09 2.6405744e-08 -395.12773 0 484747 -395.12773 -395.12773 -5.6016354e-09 -4.8393368e-09 -5.3163644e-09 -6.649205e-09 -395.12773 0 Loop time of 0.733615 on 1 procs for 718 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127518039 -395.127728253 -395.127728253 Force two-norm initial, final = 0.226492 1.18434e-11 Force max component initial, final = 0.211159 7.98692e-12 Final line search alpha, max atom move = 1 7.98692e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64293 | 0.64293 | 0.64293 | 0.0 | 87.64 Neigh | 0.012868 | 0.012868 | 0.012868 | 0.0 | 1.75 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 2.72 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.08 Other | | 0.05712 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484747 -395.10729 -395.10729 -33.93996 -193.2842 -12.372701 103.83702 -395.10729 0 484800 -395.10768 -395.10768 0.87885628 0.20861447 3.9203311 -1.4923768 -395.10768 0 484900 -395.10768 -395.10768 -0.28854228 0.62804884 -0.40973824 -1.0839375 -395.10768 0 485000 -395.10768 -395.10768 -0.2981776 -0.34527493 -0.33259028 -0.21666758 -395.10768 0 485100 -395.10768 -395.10768 -0.026195603 -0.2024199 0.37484805 -0.25101496 -395.10768 0 485200 -395.10768 -395.10768 -0.088869979 -0.083283956 -0.098167158 -0.085158821 -395.10768 0 485300 -395.10768 -395.10768 -4.864727e-06 2.6535727e-07 -1.2241456e-05 -2.6180825e-06 -395.10768 0 485329 -395.10768 -395.10768 1.7210771e-05 -1.6967694e-05 5.218322e-05 1.6416788e-05 -395.10768 0 Loop time of 0.627285 on 1 procs for 582 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107293446 -395.107681031 -395.107681031 Force two-norm initial, final = 0.270977 6.92187e-08 Force max component initial, final = 0.232197 6.2682e-08 Final line search alpha, max atom move = 1 6.2682e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54841 | 0.54841 | 0.54841 | 0.0 | 87.43 Neigh | 0.01022 | 0.01022 | 0.01022 | 0.0 | 1.63 Comm | 0.017295 | 0.017295 | 0.017295 | 0.0 | 2.76 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.08 Other | | 0.05071 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485329 -395.07333 -395.07333 18.865266 -101.06797 -43.104938 200.76871 -395.07333 0 485400 -395.0742 -395.0742 10.590569 10.58233 7.7472637 13.442113 -395.0742 0 485500 -395.07421 -395.07421 0.034416978 -0.8070022 0.18329905 0.72695409 -395.07421 0 485600 -395.07421 -395.07421 0.0078637726 0.0078818516 0.0076562161 0.00805325 -395.07421 0 485700 -395.07421 -395.07421 7.270884e-06 7.7899135e-06 7.8663651e-06 6.1563735e-06 -395.07421 0 485800 -395.07421 -395.07421 -1.4098248e-07 5.1564338e-08 -4.0695321e-07 -6.7558567e-08 -395.07421 0 485900 -395.07421 -395.07421 -1.114355e-07 -6.6494378e-08 -4.074548e-08 -2.2706665e-07 -395.07421 0 486000 -395.07421 -395.07421 -5.6342732e-08 -2.3871078e-08 -3.9540056e-08 -1.0561706e-07 -395.07421 0 486025 -395.07421 -395.07421 5.7726227e-09 1.892126e-09 -5.0711494e-10 1.5932857e-08 -395.07421 0 Loop time of 0.741283 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073328634 -395.074212138 -395.074212138 Force two-norm initial, final = 0.289685 3.1309e-11 Force max component initial, final = 0.241181 1.91363e-11 Final line search alpha, max atom move = 1 1.91363e-11 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6407 | 0.6407 | 0.6407 | 0.0 | 86.43 Neigh | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.73 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.80 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.05889 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 486025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486025 -395.03159 -395.03159 79.436363 -13.219992 -69.17696 320.70604 -395.03159 0 486100 -395.03346 -395.03346 4.8015092 19.539758 -7.4533271 2.3180973 -395.03346 0 486200 -395.03348 -395.03348 -0.34468646 -0.27884851 -0.29766591 -0.45754497 -395.03348 0 486300 -395.03348 -395.03348 0.60915058 0.64400133 0.57792558 0.60552482 -395.03348 0 486400 -395.03348 -395.03348 -0.00015549596 0.0033832668 -0.0030029946 -0.0008467601 -395.03348 0 486500 -395.03348 -395.03348 -1.507298e-05 -1.9615991e-05 -1.1477651e-05 -1.4125297e-05 -395.03348 0 486600 -395.03348 -395.03348 -1.5152816e-09 -2.6011346e-09 -3.5166683e-09 1.571958e-09 -395.03348 0 486685 -395.03348 -395.03348 -2.4201655e-09 -8.2213316e-09 -2.2816817e-09 3.2425168e-09 -395.03348 0 Loop time of 0.743811 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031589371 -395.033478682 -395.033478682 Force two-norm initial, final = 0.414368 1.10532e-11 Force max component initial, final = 0.385278 9.87873e-12 Final line search alpha, max atom move = 1 9.87873e-12 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63558 | 0.63558 | 0.63558 | 0.0 | 85.45 Neigh | 0.026983 | 0.026983 | 0.026983 | 0.0 | 3.63 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 2.81 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.08 Other | | 0.05963 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486685 -394.98967 -394.98967 92.586103 18.12814 -86.373653 346.00382 -394.98967 0 486700 -394.99136 -394.99136 10.664191 16.880615 14.15101 0.96094654 -394.99136 0 486800 -394.99161 -394.99161 -0.48461942 -0.58813262 -0.70992022 -0.15580541 -394.99161 0 486900 -394.99161 -394.99161 0.22465709 0.67511322 0.44373522 -0.44487717 -394.99161 0 487000 -394.99161 -394.99161 0.4509842 0.3263261 0.87249949 0.15412702 -394.99161 0 487100 -394.99161 -394.99161 0.025814644 -0.030416181 0.050474225 0.057385889 -394.99161 0 487200 -394.99161 -394.99161 -0.0011897962 -0.0024813967 0.00016531422 -0.001253306 -394.99161 0 487300 -394.99161 -394.99161 2.4121491e-05 -0.00044157191 3.8135946e-05 0.00047580044 -394.99161 0 487400 -394.99161 -394.99161 1.8782321e-05 1.6370643e-05 2.1202365e-05 1.8773955e-05 -394.99161 0 487500 -394.99161 -394.99161 8.5575056e-08 9.5883693e-08 6.1098148e-08 9.9743327e-08 -394.99161 0 487597 -394.99161 -394.99161 -2.4907825e-09 -3.4577849e-09 -3.7006074e-09 -3.1395534e-10 -394.99161 0 Loop time of 1.0889 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 = -394.989668618 -394.991610107 -394.991610107 Force two-norm initial, final = 0.447957 1.375e-11 Force max component initial, final = 0.415729 4.44775e-12 Final line search alpha, max atom move = 1 4.44775e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93461 | 0.93461 | 0.93461 | 0.0 | 85.83 Neigh | 0.031553 | 0.031553 | 0.031553 | 0.0 | 2.90 Comm | 0.03102 | 0.03102 | 0.03102 | 0.0 | 2.85 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.09057 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 63 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 : 487597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487597 -394.94789 -394.94789 74.430799 11.790446 -77.059606 288.56156 -394.94789 0 487600 -394.948 -394.948 97.26129 76.20996 68.892085 146.68182 -394.948 0 487700 -394.94913 -394.94913 -0.2860572 -0.46404583 -0.088253973 -0.30587179 -394.94913 0 487800 -394.94913 -394.94913 -0.10154442 -0.24452095 0.0052215617 -0.065333867 -394.94913 0 487900 -394.94913 -394.94913 -0.30150057 -0.22099012 -0.66668043 -0.016831152 -394.94913 0 488000 -394.94913 -394.94913 -0.016101804 -0.19856108 0.12009285 0.030162825 -394.94913 0 488100 -394.94913 -394.94913 0.055518324 0.066456125 0.040497031 0.059601816 -394.94913 0 488109 -394.94913 -394.94913 -0.0072833833 -0.033922229 0.030244543 -0.018172465 -394.94913 0 Loop time of 0.617149 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947889018 -394.949128288 -394.949128288 Force two-norm initial, final = 0.373348 6.09549e-05 Force max component initial, final = 0.346764 4.07698e-05 Final line search alpha, max atom move = 1 4.07698e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.523 | 0.523 | 0.523 | 0.0 | 84.74 Neigh | 0.025224 | 0.025224 | 0.025224 | 0.0 | 4.09 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.09 Other | | 0.05061 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 488109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488109 -394.90635 -394.90635 83.378794 31.969769 -49.393378 267.55999 -394.90635 0 488200 -394.90734 -394.90734 0.67342041 0.18256269 7.7379411 -5.9002425 -394.90734 0 488300 -394.90734 -394.90734 0.29898901 0.28468494 0.33398214 0.27829995 -394.90734 0 488400 -394.90734 -394.90734 -0.0093151389 0.096562978 -0.06540445 -0.059103945 -394.90734 0 488500 -394.90734 -394.90734 -1.8663265e-05 0.00049554765 0.00041232795 -0.00096386539 -394.90734 0 488600 -394.90734 -394.90734 -8.8293416e-10 -1.2584419e-08 1.0979545e-08 -1.0439279e-09 -394.90734 0 488700 -394.90734 -394.90734 -1.9440874e-09 -4.1661784e-10 -3.2020636e-09 -2.2135808e-09 -394.90734 0 488713 -394.90734 -394.90734 5.1887929e-09 1.1554132e-08 2.0006263e-09 2.0116208e-09 -394.90734 0 Loop time of 0.684035 on 1 procs for 604 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906354934 -394.907344008 -394.907344008 Force two-norm initial, final = 0.340895 1.47314e-11 Force max component initial, final = 0.321566 1.3888e-11 Final line search alpha, max atom move = 1 1.3888e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58379 | 0.58379 | 0.58379 | 0.0 | 85.34 Neigh | 0.025167 | 0.025167 | 0.025167 | 0.0 | 3.68 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.0548 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 488713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488713 -394.86853 -394.86853 96.468028 59.253132 -23.589286 253.74024 -394.86853 0 488800 -394.86935 -394.86935 -5.5258489 -6.2635508 -9.2056252 -1.1083708 -394.86935 0 488900 -394.86936 -394.86936 -0.1808792 -0.11300184 -0.5132657 0.083629942 -394.86936 0 489000 -394.86936 -394.86936 -0.23963058 -0.070755995 -0.34621506 -0.30192067 -394.86936 0 489100 -394.86936 -394.86936 -3.2733205e-06 -0.00013532745 -0.0034523019 0.0035778094 -394.86936 0 489200 -394.86936 -394.86936 -0.00018889474 -0.0018268836 0.00080698623 0.00045321314 -394.86936 0 489300 -394.86936 -394.86936 -6.5416311e-06 -7.1335575e-06 -6.3780917e-06 -6.113244e-06 -394.86936 0 489400 -394.86936 -394.86936 3.204368e-07 2.5316697e-07 1.8481144e-07 5.2333198e-07 -394.86936 0 489500 -394.86936 -394.86936 -1.5652706e-09 1.6953679e-09 4.3706805e-12 -6.3955503e-09 -394.86936 0 489543 -394.86936 -394.86936 -1.2831754e-10 2.7946678e-10 4.2654789e-10 -1.0909673e-09 -394.86936 0 Loop time of 0.966784 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868533367 -394.869355984 -394.869355984 Force two-norm initial, final = 0.323771 1.79953e-12 Force max component initial, final = 0.304999 1.31128e-12 Final line search alpha, max atom move = 1 1.31128e-12 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82931 | 0.82931 | 0.82931 | 0.0 | 85.78 Neigh | 0.029466 | 0.029466 | 0.029466 | 0.0 | 3.05 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 2.83 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.07968 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24105 ave 24105 max 24105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24105 Ave neighs/atom = 207.802 Neighbor list builds = 60 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 : 489543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489543 -394.83799 -394.83799 104.29894 78.595351 -4.0043873 238.30585 -394.83799 0 489600 -394.83859 -394.83859 -21.385522 -13.023883 -29.337575 -21.795107 -394.83859 0 489700 -394.83862 -394.83862 6.0356364 -1.3271343 15.504342 3.9297018 -394.83862 0 489800 -394.83862 -394.83862 0.41758061 0.65596261 0.74654261 -0.1497634 -394.83862 0 489864 -394.83862 -394.83862 -0.0015014527 -0.00086429213 -0.0023934417 -0.0012466243 -394.83862 0 Loop time of 0.409798 on 1 procs for 321 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.837991663 -394.838621455 -394.838621455 Force two-norm initial, final = 0.308077 9.60874e-06 Force max component initial, final = 0.286494 2.87823e-06 Final line search alpha, max atom move = 1 2.87823e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33621 | 0.33621 | 0.33621 | 0.0 | 82.04 Neigh | 0.027848 | 0.027848 | 0.027848 | 0.0 | 6.80 Comm | 0.01234 | 0.01234 | 0.01234 | 0.0 | 3.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.08 Other | | 0.03301 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489864 -394.81747 -394.81747 95.790484 72.967359 5.953871 208.45022 -394.81747 0 489900 -394.81782 -394.81782 31.674612 12.206563 46.798711 36.01856 -394.81782 0 490000 -394.81785 -394.81785 -0.048669731 1.0704957 -0.13625707 -1.0802478 -394.81785 0 490100 -394.81785 -394.81785 0.085335156 0.00044625075 0.12361944 0.13193978 -394.81785 0 490200 -394.81785 -394.81785 0.036077838 -0.0067462871 0.063919501 0.0510603 -394.81785 0 490300 -394.81785 -394.81785 0.024630405 -0.012670104 0.090429268 -0.0038679479 -394.81785 0 490400 -394.81785 -394.81785 0.005171719 0.015885384 0.010978982 -0.011349209 -394.81785 0 490500 -394.81785 -394.81785 0.00024704863 0.00064631186 -0.0062449824 0.0063398164 -394.81785 0 490600 -394.81785 -394.81785 -3.1512615e-05 -0.00015070247 -0.00015000167 0.0002061663 -394.81785 0 490700 -394.81785 -394.81785 1.6389531e-06 3.2193908e-06 8.3389374e-06 -6.6414689e-06 -394.81785 0 490800 -394.81785 -394.81785 4.6039697e-09 5.8127724e-09 5.1592072e-09 2.8399296e-09 -394.81785 0 490900 -394.81785 -394.81785 2.1664068e-11 -2.8850659e-10 1.615014e-09 -1.2615152e-09 -394.81785 0 490920 -394.81785 -394.81785 4.4370045e-09 9.2208326e-09 4.4131905e-09 -3.2300953e-10 -394.81785 0 Loop time of 1.20899 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817472359 -394.817851752 -394.817851752 Force two-norm initial, final = 0.268998 1.24315e-11 Force max component initial, final = 0.250645 1.10884e-11 Final line search alpha, max atom move = 1 1.10884e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 86.70 Neigh | 0.023808 | 0.023808 | 0.023808 | 0.0 | 1.97 Comm | 0.034096 | 0.034096 | 0.034096 | 0.0 | 2.82 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.09 Other | | 0.1015 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 46 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 : 490920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490920 -394.80831 -394.80831 69.552592 42.480815 12.966796 153.21016 -394.80831 0 491000 -394.80844 -394.80844 -0.070080147 0.30678063 -0.8893869 0.37236583 -394.80844 0 491100 -394.80845 -394.80845 0.4735931 0.4390573 0.17913859 0.80258341 -394.80845 0 491200 -394.80845 -394.80845 0.15395849 -0.048763733 0.081039671 0.42959953 -394.80845 0 491300 -394.80845 -394.80845 0.071166924 0.063460418 0.075934492 0.074105861 -394.80845 0 491400 -394.80845 -394.80845 -0.0036549424 -0.012209669 0.009108442 -0.0078636005 -394.80845 0 491500 -394.80845 -394.80845 -4.9774229e-07 -2.2165582e-05 3.279415e-06 1.7392941e-05 -394.80845 0 491600 -394.80845 -394.80845 -6.4703513e-08 1.5740069e-07 -1.2664397e-07 -2.2486725e-07 -394.80845 0 491700 -394.80845 -394.80845 4.8390692e-09 -3.3531214e-09 1.8950809e-08 -1.0804803e-09 -394.80845 0 491800 -394.80845 -394.80845 -1.5687145e-09 -1.4742661e-09 -9.2129919e-10 -2.3105783e-09 -394.80845 0 491871 -394.80845 -394.80845 -1.2820972e-09 -2.2328939e-09 2.4254745e-09 -4.0388723e-09 -394.80845 0 Loop time of 1.07465 on 1 procs for 951 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.8083058 -394.808448585 -394.808448585 Force two-norm initial, final = 0.192944 6.30324e-12 Force max component initial, final = 0.184253 4.85702e-12 Final line search alpha, max atom move = 1 4.85702e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93746 | 0.93746 | 0.93746 | 0.0 | 87.23 Neigh | 0.015044 | 0.015044 | 0.015044 | 0.0 | 1.40 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 2.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.09 Other | | 0.09094 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 33 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 : 491871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491871 -394.8105 -394.8105 30.025352 -4.9382434 20.493992 74.520307 -394.8105 0 491900 -394.81055 -394.81055 -3.5547452 -1.4011053 -5.2558206 -4.0073097 -394.81055 0 492000 -394.81055 -394.81055 -0.29084729 -1.5642107 -0.00056301913 0.69223187 -394.81055 0 492100 -394.81055 -394.81055 -0.11807485 -0.19908611 -0.018966794 -0.13617165 -394.81055 0 492200 -394.81055 -394.81055 -0.096219585 -0.20737304 0.06854414 -0.14982986 -394.81055 0 492300 -394.81055 -394.81055 -0.0029664461 -0.027922815 0.0038398953 0.015183581 -394.81055 0 492400 -394.81055 -394.81055 -1.0840176e-05 -8.5431052e-05 6.707258e-05 -1.4162056e-05 -394.81055 0 492500 -394.81055 -394.81055 -2.9504092e-06 1.5631311e-05 -4.233949e-05 1.7856951e-05 -394.81055 0 492600 -394.81055 -394.81055 -7.2289585e-07 -7.9938989e-07 -7.0105e-07 -6.6824768e-07 -394.81055 0 492700 -394.81055 -394.81055 3.5702506e-08 6.1780447e-08 1.805331e-08 2.727376e-08 -394.81055 0 492800 -394.81055 -394.81055 1.1619849e-09 1.2440818e-09 1.1056855e-09 1.1361876e-09 -394.81055 0 492811 -394.81055 -394.81055 -3.4200486e-09 -6.9559647e-09 -6.4026706e-09 3.0984896e-09 -394.81055 0 Loop time of 1.00888 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810501935 -394.810553002 -394.810553002 Force two-norm initial, final = 0.0954166 1.20086e-11 Force max component initial, final = 0.0896287 8.36686e-12 Final line search alpha, max atom move = 1 8.36686e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88478 | 0.88478 | 0.88478 | 0.0 | 87.70 Neigh | 0.010653 | 0.010653 | 0.010653 | 0.0 | 1.06 Comm | 0.027968 | 0.027968 | 0.027968 | 0.0 | 2.77 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.09 Other | | 0.08442 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 Neighbor list builds = 20 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 : 492811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492811 -394.82324 -394.82324 -9.089795 -48.391435 30.170872 -9.0488216 -394.82324 0 492900 -394.82341 -394.82341 0.22445359 -0.11216309 0.45472532 0.33079853 -394.82341 0 493000 -394.82341 -394.82341 0.25198732 0.45096139 -0.040281325 0.34528191 -394.82341 0 493100 -394.82341 -394.82341 0.088011926 0.0011486853 0.22849148 0.034395616 -394.82341 0 493200 -394.82341 -394.82341 0.059446812 0.057661859 0.070690823 0.049987753 -394.82341 0 493300 -394.82341 -394.82341 -0.0013002131 0.00089331391 -0.00041788683 -0.0043760664 -394.82341 0 493308 -394.82341 -394.82341 0.00065220804 -0.00069456512 -0.0020183739 0.0046695631 -394.82341 0 Loop time of 0.5294 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.823242417 -394.8234106 -394.8234106 Force two-norm initial, final = 0.0810993 6.23227e-06 Force max component initial, final = 0.0582042 5.61621e-06 Final line search alpha, max atom move = 1 5.61621e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46556 | 0.46556 | 0.46556 | 0.0 | 87.94 Neigh | 0.0045452 | 0.0045452 | 0.0045452 | 0.0 | 0.86 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 2.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.09 Other | | 0.04426 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 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 : 493308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493308 -394.84517 -394.84517 -30.968981 -61.616153 47.665629 -78.956419 -394.84517 0 493400 -394.84557 -394.84557 -0.75919498 -2.0301401 -3.0479684 2.8005235 -394.84557 0 493500 -394.84557 -394.84557 -0.28808216 -0.5107863 -0.098591437 -0.25486874 -394.84557 0 493600 -394.84557 -394.84557 0.082313268 -0.041063691 -0.036248273 0.32425177 -394.84557 0 493700 -394.84557 -394.84557 0.57731804 0.55165384 0.81073636 0.36956393 -394.84557 0 493800 -394.84557 -394.84557 0.11126139 0.10022619 0.047350099 0.18620787 -394.84557 0 493900 -394.84557 -394.84557 0.016849939 0.02143455 0.034633193 -0.0055179256 -394.84557 0 494000 -394.84557 -394.84557 0.025940825 0.081927558 0.0090585494 -0.013163634 -394.84557 0 494080 -394.84557 -394.84557 5.4829986e-05 0.00018152043 -0.00030246326 0.00028543278 -394.84557 0 Loop time of 0.82565 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.845167979 -394.845569567 -394.845569567 Force two-norm initial, final = 0.146213 1.20012e-06 Force max component initial, final = 0.0949627 3.6371e-07 Final line search alpha, max atom move = 1 3.6371e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71303 | 0.71303 | 0.71303 | 0.0 | 86.36 Neigh | 0.020268 | 0.020268 | 0.020268 | 0.0 | 2.45 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 2.85 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.08 Other | | 0.06804 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 39 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 : 494080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494080 -394.87426 -394.87426 -36.643878 -46.794112 71.010678 -134.1482 -394.87426 0 494100 -394.87485 -394.87485 -4.2163155 -11.649872 0.27086892 -1.2699438 -394.87485 0 494200 -394.87491 -394.87491 0.42267929 0.45479101 0.080601301 0.73264556 -394.87491 0 494300 -394.87491 -394.87491 -0.0064065722 -0.011377477 0.018851907 -0.026694147 -394.87491 0 494400 -394.87491 -394.87491 -0.0038730605 -0.0053040171 -0.0057829803 -0.00053218396 -394.87491 0 494500 -394.87491 -394.87491 8.7424791e-07 -7.2986382e-08 1.9581798e-06 7.3755031e-07 -394.87491 0 494600 -394.87491 -394.87491 1.4680796e-08 1.5313403e-08 2.6500884e-08 2.2281005e-09 -394.87491 0 494676 -394.87491 -394.87491 3.3553296e-10 4.7820173e-10 3.1470578e-10 2.1369137e-10 -394.87491 0 Loop time of 0.659519 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.874264357 -394.87490937 -394.87490937 Force two-norm initial, final = 0.204179 1.19167e-12 Force max component initial, final = 0.161328 5.75072e-13 Final line search alpha, max atom move = 1 5.75072e-13 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56696 | 0.56696 | 0.56696 | 0.0 | 85.97 Neigh | 0.017742 | 0.017742 | 0.017742 | 0.0 | 2.69 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.88 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.08 Other | | 0.05515 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494676 -394.90834 -394.90834 -38.698361 -24.080926 93.291852 -185.30601 -394.90834 0 494700 -394.90918 -394.90918 -8.0388264 -27.044371 36.11787 -33.189978 -394.90918 0 494800 -394.90927 -394.90927 0.57584387 1.1926168 -0.97043976 1.5053545 -394.90927 0 494900 -394.90927 -394.90927 0.16914102 0.13518948 0.26742481 0.10480878 -394.90927 0 495000 -394.90927 -394.90927 0.011589144 0.013233492 0.010162227 0.011371714 -394.90927 0 495100 -394.90927 -394.90927 -2.8404942e-07 3.4081013e-07 2.8026302e-07 -1.4732214e-06 -394.90927 0 495200 -394.90927 -394.90927 3.7140893e-09 4.7077151e-08 -3.9034557e-08 3.0996743e-09 -394.90927 0 495300 -394.90927 -394.90927 -4.6658826e-09 -5.0652472e-09 -7.2170778e-09 -1.7153227e-09 -394.90927 0 495400 -394.90927 -394.90927 3.6471929e-09 3.1660191e-09 4.5061023e-09 3.2694574e-09 -394.90927 0 495455 -394.90927 -394.90927 1.8253205e-09 7.5445701e-10 2.8795552e-09 1.8419493e-09 -394.90927 0 Loop time of 0.881172 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908344448 -394.90927481 -394.90927481 Force two-norm initial, final = 0.264324 4.79984e-12 Force max component initial, final = 0.222826 3.46158e-12 Final line search alpha, max atom move = 1 3.46158e-12 Iterations, force evaluations = 779 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7546 | 0.7546 | 0.7546 | 0.0 | 85.64 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 2.90 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.10 Other | | 0.07454 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 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 : 495455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495455 -394.94604 -394.94604 -56.89849 -19.739557 105.55434 -256.51026 -394.94604 0 495500 -394.94753 -394.94753 -50.555244 -72.773567 -31.082613 -47.809554 -394.94753 0 495600 -394.9476 -394.9476 1.3711547 0.040884952 3.1063494 0.96622969 -394.9476 0 495700 -394.9476 -394.9476 0.74167953 0.13735057 1.4178889 0.66979912 -394.9476 0 495800 -394.9476 -394.9476 1.1718145 0.2439986 1.0140309 2.2574141 -394.9476 0 495900 -394.9476 -394.9476 -0.30962542 -0.96031127 -0.54624331 0.57767831 -394.9476 0 496000 -394.9476 -394.9476 0.053645611 -0.080560395 0.3554292 -0.11393198 -394.9476 0 496100 -394.9476 -394.9476 0.020655996 -0.24203804 0.20899814 0.095007893 -394.9476 0 496200 -394.9476 -394.9476 0.082725545 0.08521616 0.075059414 0.087901062 -394.9476 0 496300 -394.9476 -394.9476 0.00070450032 0.00082293919 0.00075215037 0.00053841141 -394.9476 0 496400 -394.9476 -394.9476 0.00010878954 7.7231889e-06 6.0434633e-05 0.00025821079 -394.9476 0 496416 -394.9476 -394.9476 2.4569951e-06 5.0736775e-05 -3.580222e-05 -7.5635698e-06 -394.9476 0 Loop time of 1.09794 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.946042772 -394.947602151 -394.947602151 Force two-norm initial, final = 0.348796 8.35464e-08 Force max component initial, final = 0.308408 6.09915e-08 Final line search alpha, max atom move = 1 6.09915e-08 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93692 | 0.93692 | 0.93692 | 0.0 | 85.33 Neigh | 0.035135 | 0.035135 | 0.035135 | 0.0 | 3.20 Comm | 0.032179 | 0.032179 | 0.032179 | 0.0 | 2.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.09 Other | | 0.09251 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496416 -394.98834 -394.98834 -96.859403 -27.375946 86.193055 -349.39532 -394.98834 0 496500 -394.99079 -394.99079 17.999486 7.2169382 20.321676 26.459844 -394.99079 0 496600 -394.99085 -394.99085 -0.5585051 0.38883023 -1.5946426 -0.46970293 -394.99085 0 496700 -394.99085 -394.99085 -0.857431 -0.94387643 -1.043727 -0.58468952 -394.99085 0 496800 -394.99085 -394.99085 -0.0068676215 0.039374733 -0.12238734 0.062409743 -394.99085 0 496900 -394.99085 -394.99085 -4.762281e-06 2.8008857e-05 -0.00054406831 0.00050177261 -394.99085 0 497000 -394.99085 -394.99085 -7.4236556e-06 -1.2267903e-05 5.1075692e-06 -1.5110633e-05 -394.99085 0 497100 -394.99085 -394.99085 9.6020075e-07 -1.5156748e-06 2.4723284e-06 1.9239486e-06 -394.99085 0 497200 -394.99085 -394.99085 3.9604238e-08 -8.173311e-09 3.2053411e-08 9.4932613e-08 -394.99085 0 497300 -394.99085 -394.99085 1.860666e-09 6.9315967e-09 2.4333404e-10 -1.5929326e-09 -394.99085 0 497371 -394.99085 -394.99085 1.0424355e-09 1.1333515e-09 7.1204792e-10 1.281907e-09 -394.99085 0 Loop time of 1.05119 on 1 procs for 955 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988339065 -394.990853713 -394.990853713 Force two-norm initial, final = 0.451157 2.72343e-12 Force max component initial, final = 0.420007 1.54131e-12 Final line search alpha, max atom move = 1 1.54131e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88605 | 0.88605 | 0.88605 | 0.0 | 84.29 Neigh | 0.045911 | 0.045911 | 0.045911 | 0.0 | 4.37 Comm | 0.031178 | 0.031178 | 0.031178 | 0.0 | 2.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.08692 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497371 -395.03359 -395.03359 -61.892914 57.834392 50.323703 -293.83684 -395.03359 0 497400 -395.03494 -395.03494 -13.149894 -11.006568 -39.879842 11.436728 -395.03494 0 497500 -395.03511 -395.03511 -2.6391972 -1.6019098 -1.4626092 -4.8530725 -395.03511 0 497600 -395.03511 -395.03511 1.1254354 1.8655299 0.54648672 0.96428963 -395.03511 0 497700 -395.03511 -395.03511 -0.067303119 -0.049106657 -0.16214135 0.0093386464 -395.03511 0 497800 -395.03511 -395.03511 9.4133294e-05 -0.00061557571 0.00072469207 0.00017328352 -395.03511 0 497900 -395.03511 -395.03511 7.6371611e-05 -0.00015991873 -7.5563069e-05 0.00046459663 -395.03511 0 498000 -395.03511 -395.03511 1.8584845e-06 2.3605555e-06 1.3336836e-06 1.8812143e-06 -395.03511 0 498001 -395.03511 -395.03511 -6.7416061e-07 -4.6982951e-07 -1.0738121e-06 -4.7884027e-07 -395.03511 0 Loop time of 0.740866 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.03359063 -395.035112485 -395.035112485 Force two-norm initial, final = 0.378466 2.69962e-09 Force max component initial, final = 0.353126 1.29018e-09 Final line search alpha, max atom move = 1 1.29018e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61484 | 0.61484 | 0.61484 | 0.0 | 82.99 Neigh | 0.04057 | 0.04057 | 0.04057 | 0.0 | 5.48 Comm | 0.022663 | 0.022663 | 0.022663 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.08 Other | | 0.06202 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23906 ave 23906 max 23906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23906 Ave neighs/atom = 206.086 Neighbor list builds = 86 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 : 498001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498001 -395.07167 -395.07167 -2.4928978 177.26891 13.41362 -198.16123 -395.07167 0 498100 -395.07234 -395.07234 -1.7867841 -1.481819 -3.409753 -0.46878043 -395.07234 0 498200 -395.07234 -395.07234 -1.1180111 -1.1509773 -1.9044996 -0.29855652 -395.07234 0 498300 -395.07234 -395.07234 -0.19913379 -0.13111999 -0.56369724 0.097415853 -395.07234 0 498400 -395.07234 -395.07234 -0.023862542 -0.012632775 -0.012135257 -0.046819595 -395.07234 0 498500 -395.07234 -395.07234 0.00043849122 -0.0020293453 0.0011303417 0.0022144772 -395.07234 0 498600 -395.07234 -395.07234 1.4339359e-06 -9.228255e-06 2.4954381e-05 -1.1424318e-05 -395.07234 0 498700 -395.07234 -395.07234 -2.0865339e-10 -2.5114688e-08 -1.7040749e-10 2.4659135e-08 -395.07234 0 498800 -395.07234 -395.07234 -3.7695387e-09 -9.0224282e-09 -2.5316469e-09 2.4545915e-10 -395.07234 0 498900 -395.07234 -395.07234 -3.4766314e-09 -5.7863502e-09 3.1366423e-10 -4.9572083e-09 -395.07234 0 498937 -395.07234 -395.07234 -1.7053812e-09 -2.7877313e-09 -1.5502276e-09 -7.7818474e-10 -395.07234 0 Loop time of 1.03326 on 1 procs for 936 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071674562 -395.072344513 -395.072344513 Force two-norm initial, final = 0.326186 4.17185e-12 Force max component initial, final = 0.238106 3.34847e-12 Final line search alpha, max atom move = 1 3.34847e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88929 | 0.88929 | 0.88929 | 0.0 | 86.07 Neigh | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.41 Comm | 0.029958 | 0.029958 | 0.029958 | 0.0 | 2.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.088 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498937 -395.09842 -395.09842 16.108892 203.9673 -8.5585184 -147.08211 -395.09842 0 499000 -395.0988 -395.0988 1.8170448 1.7741307 1.8656666 1.8113371 -395.0988 0 499100 -395.09881 -395.09881 -0.94302849 -0.8740077 -1.3187596 -0.63631818 -395.09881 0 499200 -395.09881 -395.09881 -0.015999641 -0.018392664 -0.027397674 -0.0022085832 -395.09881 0 499300 -395.09881 -395.09881 -0.087790145 -0.077970909 -0.10767295 -0.077726575 -395.09881 0 499400 -395.09881 -395.09881 -0.0045013666 -0.0037893025 -0.0040102271 -0.0057045702 -395.09881 0 499500 -395.09881 -395.09881 1.6373764e-05 4.1290323e-05 -5.064468e-07 8.3374153e-06 -395.09881 0 499600 -395.09881 -395.09881 1.3064093e-06 1.3559313e-06 1.397591e-06 1.1657056e-06 -395.09881 0 499700 -395.09881 -395.09881 -3.8045524e-08 -3.7513223e-08 -3.2034335e-08 -4.4589013e-08 -395.09881 0 499800 -395.09881 -395.09881 1.7038716e-08 3.029531e-08 1.5100943e-09 1.9310743e-08 -395.09881 0 499887 -395.09881 -395.09881 3.2425401e-10 -1.1192603e-10 8.4585616e-10 2.3883191e-10 -395.09881 0 Loop time of 0.979779 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098420545 -395.098809162 -395.098809162 Force two-norm initial, final = 0.305437 1.20354e-12 Force max component initial, final = 0.245069 1.01637e-12 Final line search alpha, max atom move = 1 1.01637e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84688 | 0.84688 | 0.84688 | 0.0 | 86.44 Neigh | 0.021956 | 0.021956 | 0.021956 | 0.0 | 2.24 Comm | 0.028201 | 0.028201 | 0.028201 | 0.0 | 2.88 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.09 Other | | 0.0817 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 40 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 : 499887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499887 -395.11697 -395.11697 2.5062414 132.52127 -7.5807621 -117.42179 -395.11697 0 499900 -395.11715 -395.11715 9.4945672 1.1275455 3.7298633 23.626293 -395.11715 0 500000 -395.1172 -395.1172 -1.4665783 -0.1979378 -1.9127882 -2.289009 -395.1172 0 500100 -395.1172 -395.1172 -0.10943974 -0.17841097 -0.28448172 0.13457346 -395.1172 0 500200 -395.1172 -395.1172 -0.20977459 -0.14504444 -0.090549349 -0.39372997 -395.1172 0 500300 -395.1172 -395.1172 0.074662452 0.10221971 0.057652298 0.064115344 -395.1172 0 500400 -395.1172 -395.1172 -0.00034425773 0.00036512219 -0.0001860961 -0.0012117993 -395.1172 0 500500 -395.1172 -395.1172 -2.4814807e-07 -1.5435042e-07 -4.8888667e-07 -1.0120713e-07 -395.1172 0 500600 -395.1172 -395.1172 -7.9308133e-09 9.9473879e-08 -1.775458e-07 5.4279477e-08 -395.1172 0 500679 -395.1172 -395.1172 -8.8156194e-11 9.0101799e-10 -1.1973534e-09 3.186683e-11 -395.1172 0 Loop time of 0.865288 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 = -395.116973327 -395.117204312 -395.117204312 Force two-norm initial, final = 0.215239 5.55444e-12 Force max component initial, final = 0.159221 1.43861e-12 Final line search alpha, max atom move = 1 1.43861e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74498 | 0.74498 | 0.74498 | 0.0 | 86.10 Neigh | 0.019631 | 0.019631 | 0.019631 | 0.0 | 2.27 Comm | 0.025197 | 0.025197 | 0.025197 | 0.0 | 2.91 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07451 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500679 -395.13142 -395.13142 -14.340488 35.962138 -1.411771 -77.571829 -395.13142 0 500700 -395.13148 -395.13148 -0.95927393 2.450369 -13.285942 7.9577514 -395.13148 0 500800 -395.13149 -395.13149 -0.38045161 -1.2692644 2.5113607 -2.3834511 -395.13149 0 500900 -395.13149 -395.13149 -0.39771875 -0.693309 -0.35020553 -0.14964173 -395.13149 0 501000 -395.13149 -395.13149 0.18477982 0.11481613 0.20563003 0.2338933 -395.13149 0 501100 -395.13149 -395.13149 0.00020571223 -0.0027174031 0.0052520158 -0.0019174759 -395.13149 0 501200 -395.13149 -395.13149 2.5821279e-07 3.2177136e-06 2.5288182e-06 -4.9718935e-06 -395.13149 0 501284 -395.13149 -395.13149 -4.2467706e-09 3.7109766e-09 -2.4730248e-08 8.2789599e-09 -395.13149 0 Loop time of 0.638771 on 1 procs for 605 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13141943 -395.131490919 -395.131490919 Force two-norm initial, final = 0.104004 6.85273e-11 Force max component initial, final = 0.0931964 2.97104e-11 Final line search alpha, max atom move = 1 2.97104e-11 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54989 | 0.54989 | 0.54989 | 0.0 | 86.09 Neigh | 0.014735 | 0.014735 | 0.014735 | 0.0 | 2.31 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 2.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.09 Other | | 0.05474 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501284 -395.14219 -395.14219 -26.216019 -61.11928 6.2851003 -23.813878 -395.14219 0 501300 -395.1422 -395.1422 1.7397021 2.8264181 0.44419811 1.9484901 -395.1422 0 501400 -395.1422 -395.1422 0.042659985 0.61184002 0.0088184961 -0.49267856 -395.1422 0 501500 -395.1422 -395.1422 0.005079069 0.085061501 -0.031159421 -0.038664873 -395.1422 0 501546 -395.1422 -395.1422 -0.00012228718 -0.00041691986 -0.0021281384 0.0021781967 -395.1422 0 Loop time of 0.304283 on 1 procs for 262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.142186233 -395.142201513 -395.142201513 Force two-norm initial, final = 0.0799549 1.22266e-05 Force max component initial, final = 0.0734267 2.7218e-06 Final line search alpha, max atom move = 1 2.7218e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26731 | 0.26731 | 0.26731 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086498 | 0.0086498 | 0.0086498 | 0.0 | 2.84 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.10 Other | | 0.02795 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501546 -395.14573 -395.14573 -35.067784 -147.95444 15.951726 26.79936 -395.14573 0 501600 -395.14583 -395.14583 0.27324548 0.59005726 0.23694038 -0.0072611898 -395.14583 0 501700 -395.14584 -395.14584 0.72870118 0.094768617 1.6320686 0.45926631 -395.14584 0 501800 -395.14584 -395.14584 0.37491286 0.64372019 0.28953519 0.19148319 -395.14584 0 501900 -395.14584 -395.14584 -1.1236224 -0.05495294 -0.62692186 -2.6889923 -395.14584 0 502000 -395.14584 -395.14584 -0.001611568 -0.016102272 1.5259222e-05 0.011252309 -395.14584 0 502100 -395.14584 -395.14584 -2.6221662e-06 -2.8081836e-06 -2.702252e-05 2.1964205e-05 -395.14584 0 502200 -395.14584 -395.14584 6.5822869e-08 1.1728183e-07 -4.9609406e-07 5.7628083e-07 -395.14584 0 502300 -395.14584 -395.14584 4.2846945e-07 1.7203101e-07 7.585321e-07 3.5484524e-07 -395.14584 0 502394 -395.14584 -395.14584 -2.5360578e-09 -4.0605204e-09 -1.5199352e-09 -2.027718e-09 -395.14584 0 Loop time of 0.888352 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145726326 -395.14583574 -395.14583574 Force two-norm initial, final = 0.184282 5.90721e-12 Force max component initial, final = 0.177742 4.8789e-12 Final line search alpha, max atom move = 1 4.8789e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77902 | 0.77902 | 0.77902 | 0.0 | 87.69 Neigh | 0.0047202 | 0.0047202 | 0.0047202 | 0.0 | 0.53 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 2.85 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.07826 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24024 ave 24024 max 24024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24024 Ave neighs/atom = 207.103 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 : 502394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502394 -395.13642 -395.13642 -36.954316 -197.38696 14.462713 72.061296 -395.13642 0 502400 -395.13661 -395.13661 -114.83773 -218.08797 -6.2305312 -120.19469 -395.13661 0 502500 -395.13668 -395.13668 -0.53152881 1.7816339 -1.845853 -1.5303673 -395.13668 0 502600 -395.13668 -395.13668 -0.33656601 -0.17193249 -0.100949 -0.73681656 -395.13668 0 502700 -395.13668 -395.13668 0.094730027 -0.094410843 -0.018388469 0.39698939 -395.13668 0 502800 -395.13668 -395.13668 -0.00075323372 0.0086006677 0.0096573201 -0.020517689 -395.13668 0 502900 -395.13668 -395.13668 8.8954777e-06 0.00089548228 -0.00055725918 -0.00031153667 -395.13668 0 503000 -395.13668 -395.13668 1.5368395e-07 -3.1189789e-06 5.280209e-06 -1.7001783e-06 -395.13668 0 503100 -395.13668 -395.13668 -4.6445462e-09 -6.5207265e-09 9.7743176e-10 -8.390344e-09 -395.13668 0 503200 -395.13668 -395.13668 -1.638908e-08 -1.5573852e-08 -2.6879548e-08 -6.71384e-09 -395.13668 0 503292 -395.13668 -395.13668 -9.3254214e-10 -7.7266543e-10 -6.177011e-10 -1.4072599e-09 -395.13668 0 Loop time of 0.922161 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 = -395.136419859 -395.136680154 -395.136680154 Force two-norm initial, final = 0.257726 2.25523e-12 Force max component initial, final = 0.23712 1.69025e-12 Final line search alpha, max atom move = 1 1.69025e-12 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80413 | 0.80413 | 0.80413 | 0.0 | 87.20 Neigh | 0.0093999 | 0.0093999 | 0.0093999 | 0.0 | 1.02 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 2.90 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Other | | 0.08082 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 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 : 503292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503292 -395.11167 -395.11167 -2.9623104 -140.76567 -12.092801 143.97154 -395.11167 0 503300 -395.11212 -395.11212 25.134412 40.807656 -1.753787 36.349367 -395.11212 0 503400 -395.11221 -395.11221 -0.089796662 -0.99374736 0.42062961 0.30372777 -395.11221 0 503500 -395.11221 -395.11221 -0.091682877 -0.013458722 0.071997226 -0.33358714 -395.11221 0 503600 -395.11221 -395.11221 -0.13236832 -0.072521565 -0.30231745 -0.022265933 -395.11221 0 503700 -395.11221 -395.11221 -0.071076846 -0.093894162 -0.077745424 -0.041590952 -395.11221 0 503800 -395.11221 -395.11221 -0.094211557 -0.12024883 -0.005925967 -0.15645987 -395.11221 0 503900 -395.11221 -395.11221 -0.10268806 -0.13882477 -0.029525055 -0.13971434 -395.11221 0 504000 -395.11221 -395.11221 -0.010449895 0.004671374 -0.0041806609 -0.031840398 -395.11221 0 504100 -395.11221 -395.11221 -1.160674e-05 -2.7609788e-06 -3.8169757e-06 -2.8242266e-05 -395.11221 0 504200 -395.11221 -395.11221 -1.9945122e-08 1.0194775e-07 -2.8571976e-07 1.2393665e-07 -395.11221 0 504297 -395.11221 -395.11221 -9.4287934e-10 4.3234936e-10 -2.407733e-09 -8.5325441e-10 -395.11221 0 Loop time of 1.06709 on 1 procs for 1005 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111672502 -395.112208614 -395.112208614 Force two-norm initial, final = 0.252919 3.38748e-12 Force max component initial, final = 0.172946 2.89217e-12 Final line search alpha, max atom move = 1 2.89217e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91799 | 0.91799 | 0.91799 | 0.0 | 86.03 Neigh | 0.023171 | 0.023171 | 0.023171 | 0.0 | 2.17 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 2.96 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.09 Other | | 0.09319 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 504297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504297 -395.07209 -395.07209 40.467897 48.25145 -109.97967 183.13191 -395.07209 0 504300 -395.07215 -395.07215 54.790064 45.859416 40.721759 77.789017 -395.07215 0 504400 -395.0725 -395.0725 0.99737381 0.31564623 1.4971888 1.1792864 -395.0725 0 504500 -395.0725 -395.0725 0.11842482 0.064517601 0.16939191 0.12136496 -395.0725 0 504600 -395.0725 -395.0725 0.032172331 0.017008098 0.047621296 0.0318876 -395.0725 0 504700 -395.0725 -395.0725 0.013652835 -0.061137812 0.064961832 0.037134487 -395.0725 0 504800 -395.0725 -395.0725 0.0070103127 0.046148414 -0.032179855 0.007062379 -395.0725 0 504900 -395.0725 -395.0725 0.012831023 0.015949402 0.0083798837 0.014163784 -395.0725 0 505000 -395.0725 -395.0725 3.3523224e-05 0.00083900629 -0.0010422841 0.00030384745 -395.0725 0 505100 -395.0725 -395.0725 3.158656e-08 -7.3206498e-08 -1.2487584e-08 1.8045376e-07 -395.0725 0 505200 -395.0725 -395.0725 6.0947402e-09 -1.2703348e-08 -2.6684605e-09 3.3656029e-08 -395.0725 0 505216 -395.0725 -395.0725 7.1902991e-09 7.0564948e-09 8.8946816e-09 5.6197208e-09 -395.0725 0 Loop time of 0.953082 on 1 procs for 919 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072094598 -395.072503819 -395.072503819 Force two-norm initial, final = 0.268738 1.68737e-11 Force max component initial, final = 0.219989 1.06874e-11 Final line search alpha, max atom move = 1 1.06874e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81751 | 0.81751 | 0.81751 | 0.0 | 85.78 Neigh | 0.024039 | 0.024039 | 0.024039 | 0.0 | 2.52 Comm | 0.028119 | 0.028119 | 0.028119 | 0.0 | 2.95 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.09 Other | | 0.08232 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 46 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 : 505216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505216 -395.03113 -395.03113 52.848225 -54.956243 -63.896674 277.39759 -395.03113 0 505300 -395.03266 -395.03266 -0.62141795 1.179988 1.5303429 -4.5745847 -395.03266 0 505400 -395.03268 -395.03268 0.054182993 -0.56558739 0.14851403 0.57962234 -395.03268 0 505500 -395.03268 -395.03268 0.5082796 0.28764278 0.36675887 0.87043716 -395.03268 0 505600 -395.03268 -395.03268 -0.0073501769 -0.0010711777 0.0045689323 -0.025548285 -395.03268 0 505700 -395.03268 -395.03268 0.00086790958 -0.0030920004 0.0041406388 0.0015550903 -395.03268 0 505800 -395.03268 -395.03268 0.00019071833 -0.00014424336 0.00048894902 0.00022744934 -395.03268 0 505900 -395.03268 -395.03268 4.7634271e-06 5.2125004e-06 4.5163733e-06 4.5614076e-06 -395.03268 0 506000 -395.03268 -395.03268 -3.1747002e-08 -3.5382707e-08 -2.5309725e-08 -3.4548573e-08 -395.03268 0 506014 -395.03268 -395.03268 4.7154388e-09 6.9388611e-09 7.9762395e-09 -7.6878413e-10 -395.03268 0 Loop time of 0.877677 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0311303 -395.032677108 -395.032677108 Force two-norm initial, final = 0.367196 1.47268e-11 Force max component initial, final = 0.333248 9.58391e-12 Final line search alpha, max atom move = 1 9.58391e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74251 | 0.74251 | 0.74251 | 0.0 | 84.60 Neigh | 0.032953 | 0.032953 | 0.032953 | 0.0 | 3.75 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 2.99 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.07499 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 68 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 : 506014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506014 -394.98843 -394.98843 98.902281 12.275764 -76.938252 361.36933 -394.98843 0 506100 -394.99067 -394.99067 -2.4935293 -1.8462565 -3.205765 -2.4285664 -394.99067 0 506200 -394.99069 -394.99069 -1.0869182 -1.3409092 -0.16364641 -1.7561991 -394.99069 0 506300 -394.99069 -394.99069 -0.95778654 0.1808857 -1.2125149 -1.8417304 -394.99069 0 506400 -394.99069 -394.99069 2.4874088 -1.0589555 4.3866217 4.1345603 -394.99069 0 506500 -394.99069 -394.99069 0.030385434 0.049072543 0.016120737 0.025963022 -394.99069 0 506600 -394.99069 -394.99069 0.088771439 0.049791286 0.15233603 0.064186996 -394.99069 0 506700 -394.99069 -394.99069 0.011999108 -0.011762554 0.01351292 0.03424696 -394.99069 0 506800 -394.99069 -394.99069 -0.0064843072 -0.0088118835 -0.0095284113 -0.0011126268 -394.99069 0 506900 -394.99069 -394.99069 -1.5280883e-06 8.8458371e-06 4.3853933e-06 -1.7815495e-05 -394.99069 0 507000 -394.99069 -394.99069 -5.0768072e-08 -2.0466569e-07 -6.0307085e-08 1.1266856e-07 -394.99069 0 507100 -394.99069 -394.99069 6.831955e-09 -2.1172423e-09 6.8142552e-09 1.5798852e-08 -394.99069 0 507200 -394.99069 -394.99069 3.7311967e-09 5.934119e-09 6.9081648e-09 -1.6486937e-09 -394.99069 0 507300 -394.99069 -394.99069 2.7643655e-09 7.6369453e-09 -1.3350334e-09 1.9911846e-09 -394.99069 0 507378 -394.99069 -394.99069 -4.3925737e-09 -7.4341296e-09 -9.8102734e-10 -4.7625643e-09 -394.99069 0 Loop time of 1.40314 on 1 procs for 1364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988428995 -394.990693683 -394.990693683 Force two-norm initial, final = 0.465217 1.06945e-11 Force max component initial, final = 0.434173 8.93377e-12 Final line search alpha, max atom move = 1 8.93377e-12 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 86.71 Neigh | 0.024384 | 0.024384 | 0.024384 | 0.0 | 1.74 Comm | 0.040909 | 0.040909 | 0.040909 | 0.0 | 2.92 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.09 Other | | 0.1196 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 54 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 : 507378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507378 -394.94717 -394.94717 81.363115 6.2301643 -73.209527 311.06871 -394.94717 0 507400 -394.94855 -394.94855 29.635939 23.005905 25.590013 40.3119 -394.94855 0 507500 -394.9487 -394.9487 -0.54485932 -0.21368505 -0.54580031 -0.8750926 -394.9487 0 507600 -394.9487 -394.9487 -0.20788587 -0.45958879 0.055134327 -0.21920315 -394.9487 0 507700 -394.9487 -394.9487 -0.15030678 -0.058902104 -0.12637342 -0.26564482 -394.9487 0 507800 -394.9487 -394.9487 -0.329018 -0.31402448 -0.32746312 -0.3455664 -394.9487 0 507900 -394.9487 -394.9487 0.0094074673 0.0072385896 0.014997485 0.005986327 -394.9487 0 Loop time of 0.552992 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.94716858 -394.948697924 -394.948697924 Force two-norm initial, final = 0.40065 2.13763e-05 Force max component initial, final = 0.373803 1.8027e-05 Final line search alpha, max atom move = 1 1.8027e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46412 | 0.46412 | 0.46412 | 0.0 | 83.93 Neigh | 0.026254 | 0.026254 | 0.026254 | 0.0 | 4.75 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.08 Other | | 0.0454 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 52 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 : 507900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507900 -394.90588 -394.90588 84.761862 20.470733 -50.96134 284.77619 -394.90588 0 508000 -394.90704 -394.90704 -6.4785656 -9.8629971 8.0575851 -17.630285 -394.90704 0 508100 -394.90705 -394.90705 0.91278096 1.3486178 1.5528052 -0.16308018 -394.90705 0 508200 -394.90705 -394.90705 -0.0034962537 0.0012698887 0.005016306 -0.016774956 -394.90705 0 508300 -394.90705 -394.90705 -0.0013930535 -0.0021564201 -0.00069199414 -0.0013307463 -394.90705 0 508400 -394.90705 -394.90705 2.2528651e-07 4.3133638e-07 -1.1115095e-07 3.5567409e-07 -394.90705 0 508488 -394.90705 -394.90705 -7.3460825e-08 -7.2366675e-08 -5.3641764e-08 -9.4374036e-08 -394.90705 0 Loop time of 0.650721 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905876151 -394.907048716 -394.907048716 Force two-norm initial, final = 0.361924 1.57201e-10 Force max component initial, final = 0.342256 1.13409e-10 Final line search alpha, max atom move = 1 1.13409e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54419 | 0.54419 | 0.54419 | 0.0 | 83.63 Neigh | 0.032283 | 0.032283 | 0.032283 | 0.0 | 4.96 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 3.03 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.0539 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 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 : 508488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508488 -394.86712 -394.86712 97.178797 49.176247 -28.081659 270.4418 -394.86712 0 508500 -394.86792 -394.86792 -25.915534 -100.62988 -30.975686 53.858967 -394.86792 0 508600 -394.8681 -394.8681 0.33654138 1.3631348 -1.0743233 0.72081263 -394.8681 0 508700 -394.8681 -394.8681 -0.47417991 -0.98246602 -0.28848854 -0.15158516 -394.8681 0 508800 -394.8681 -394.8681 -0.29972694 -0.53121049 -0.32354552 -0.044424808 -394.8681 0 508900 -394.8681 -394.8681 0.01285249 0.030458483 0.058555485 -0.050456498 -394.8681 0 509000 -394.8681 -394.8681 0.0035786141 0.0044798147 0.0026765178 0.0035795099 -394.8681 0 509100 -394.8681 -394.8681 0.01310142 0.011811857 0.020784973 0.0067074292 -394.8681 0 509200 -394.8681 -394.8681 -1.0173631e-05 -0.0011865134 0.00086134148 0.00029465101 -394.8681 0 509300 -394.8681 -394.8681 -2.619751e-06 -2.456478e-06 -2.7089617e-06 -2.6938132e-06 -394.8681 0 509400 -394.8681 -394.8681 1.3542502e-08 2.7735285e-08 1.0502871e-08 2.389352e-09 -394.8681 0 509456 -394.8681 -394.8681 2.4432219e-09 4.8246326e-09 2.0202802e-09 4.8475279e-10 -394.8681 0 Loop time of 1.0432 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867118935 -394.868104132 -394.868104132 Force two-norm initial, final = 0.34311 6.73321e-12 Force max component initial, final = 0.325075 5.80006e-12 Final line search alpha, max atom move = 1 5.80006e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89234 | 0.89234 | 0.89234 | 0.0 | 85.54 Neigh | 0.032282 | 0.032282 | 0.032282 | 0.0 | 3.09 Comm | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.90 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08715 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 64 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 : 509456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509456 -394.83422 -394.83422 107.10755 76.101979 -8.3942791 253.61494 -394.83422 0 509500 -394.83495 -394.83495 -4.5285026 -7.2346339 3.9741171 -10.324991 -394.83495 0 509600 -394.83501 -394.83501 0.20063298 0.76907918 -0.033173918 -0.13400632 -394.83501 0 509700 -394.83501 -394.83501 -0.040839849 -0.28264872 -0.48870391 0.64883308 -394.83501 0 509800 -394.83501 -394.83501 0.058632895 0.21702194 -0.057746591 0.016623335 -394.83501 0 509900 -394.83501 -394.83501 0.021538084 0.0014147107 0.021715429 0.041484112 -394.83501 0 510000 -394.83501 -394.83501 -7.8520623e-05 -0.00024472481 -0.00010853257 0.00011769552 -394.83501 0 510100 -394.83501 -394.83501 -1.6372553e-06 3.7773851e-07 -1.9441487e-06 -3.3453558e-06 -394.83501 0 510200 -394.83501 -394.83501 -2.3533836e-08 -2.1142131e-07 -3.1003591e-07 4.5085571e-07 -394.83501 0 510300 -394.83501 -394.83501 -7.8910954e-09 2.3546289e-10 -2.2325914e-08 -1.5828353e-09 -394.83501 0 510400 -394.83501 -394.83501 -3.8382575e-09 -3.3218964e-09 -2.1329305e-09 -6.0599455e-09 -394.83501 0 510440 -394.83501 -394.83501 -7.7159399e-10 -2.3246439e-10 6.8996998e-11 -2.1513146e-09 -394.83501 0 Loop time of 1.03257 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.834219163 -394.835005723 -394.835005723 Force two-norm initial, final = 0.326678 4.98435e-12 Force max component initial, final = 0.3049 2.58625e-12 Final line search alpha, max atom move = 1 2.58625e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88848 | 0.88848 | 0.88848 | 0.0 | 86.05 Neigh | 0.028283 | 0.028283 | 0.028283 | 0.0 | 2.74 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 2.89 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.09 Other | | 0.08491 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 58 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 : 510440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510440 -394.81011 -394.81011 105.63933 84.817835 3.8901732 228.20999 -394.81011 0 510500 -394.81062 -394.81062 17.697976 9.9083459 24.142673 19.042907 -394.81062 0 510600 -394.81064 -394.81064 -1.6028739 -5.4240428 -3.0016424 3.6170636 -394.81064 0 510700 -394.81064 -394.81064 -0.005165225 -0.022870612 -0.0073287045 0.014703642 -394.81064 0 510800 -394.81064 -394.81064 0.0026470967 0.003745637 0.0013388205 0.0028568327 -394.81064 0 510900 -394.81064 -394.81064 -2.1590693e-07 3.9571717e-06 -4.1361754e-06 -4.68717e-07 -394.81064 0 511000 -394.81064 -394.81064 -1.9360564e-09 -1.2877894e-09 -1.0968017e-09 -3.423578e-09 -394.81064 0 511049 -394.81064 -394.81064 1.7298213e-09 2.3766666e-09 -7.4178254e-10 3.55458e-09 -394.81064 0 Loop time of 0.667121 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810106142 -394.810637192 -394.810637192 Force two-norm initial, final = 0.297749 6.12018e-12 Force max component initial, final = 0.274408 4.27407e-12 Final line search alpha, max atom move = 1 4.27407e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56729 | 0.56729 | 0.56729 | 0.0 | 85.04 Neigh | 0.025687 | 0.025687 | 0.025687 | 0.0 | 3.85 Comm | 0.019318 | 0.019318 | 0.019318 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Other | | 0.0541 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 52 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 : 511049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511049 -394.79652 -394.79652 84.167173 63.039721 8.9888318 180.47297 -394.79652 0 511100 -394.79675 -394.79675 -0.33390057 0.36761868 -2.3448222 0.9755018 -394.79675 0 511200 -394.79676 -394.79676 0.1654672 -0.0080554807 0.23636147 0.26809561 -394.79676 0 511300 -394.79676 -394.79676 0.10130327 0.21074699 0.016371403 0.076791401 -394.79676 0 511400 -394.79676 -394.79676 -0.0055760833 0.012464513 0.011311291 -0.040504054 -394.79676 0 511500 -394.79676 -394.79676 0.0007291922 -0.0028705082 -0.0023078768 0.0073659616 -394.79676 0 511600 -394.79676 -394.79676 4.5052906e-05 5.0400523e-05 3.752368e-05 4.7234514e-05 -394.79676 0 511700 -394.79676 -394.79676 1.3406946e-08 7.0967968e-08 1.1076999e-07 -1.4151712e-07 -394.79676 0 511800 -394.79676 -394.79676 2.6801877e-08 2.2670874e-08 4.0525213e-08 1.7209545e-08 -394.79676 0 511809 -394.79676 -394.79676 -7.5620062e-09 -7.7529602e-09 -6.8947967e-09 -8.0382618e-09 -394.79676 0 Loop time of 0.885013 on 1 procs for 760 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796515012 -394.796760553 -394.796760553 Force two-norm initial, final = 0.232223 1.80819e-11 Force max component initial, final = 0.217046 9.66696e-12 Final line search alpha, max atom move = 1 9.66696e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 86.33 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 2.23 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 2.84 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.09 Other | | 0.07521 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 42 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 : 511809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511809 -394.79383 -394.79383 45.853408 17.883305 13.81534 105.86158 -394.79383 0 511900 -394.79389 -394.79389 2.6144518 3.2058001 -0.80464901 5.4422043 -394.79389 0 512000 -394.79389 -394.79389 0.37293715 0.29832311 0.13563115 0.6848572 -394.79389 0 512100 -394.79389 -394.79389 0.28062556 0.30555959 0.2404463 0.29587079 -394.79389 0 512200 -394.79389 -394.79389 0.49007665 -0.054860632 0.69610491 0.82898567 -394.79389 0 512300 -394.79389 -394.79389 -0.067675206 -0.073802739 -0.05335287 -0.075870008 -394.79389 0 512400 -394.79389 -394.79389 -0.0062067858 -0.0071276815 -0.0067542671 -0.0047384089 -394.79389 0 512500 -394.79389 -394.79389 -7.6900392e-05 -1.959394e-06 5.1662955e-05 -0.00028040474 -394.79389 0 512600 -394.79389 -394.79389 -1.4897865e-07 -9.9052425e-08 -1.6847228e-07 -1.7941124e-07 -394.79389 0 512700 -394.79389 -394.79389 3.2780872e-08 3.4977928e-08 3.3805505e-08 2.9559184e-08 -394.79389 0 512800 -394.79389 -394.79389 -2.9224656e-10 -1.3917028e-09 1.8747162e-09 -1.3597531e-09 -394.79389 0 512879 -394.79389 -394.79389 -4.4345567e-09 -6.7795124e-09 -5.2707727e-09 -1.2533851e-09 -394.79389 0 Loop time of 1.20429 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793832051 -394.793893491 -394.793893491 Force two-norm initial, final = 0.131066 1.05308e-11 Force max component initial, final = 0.127332 8.15511e-12 Final line search alpha, max atom move = 1 8.15511e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 87.26 Neigh | 0.015988 | 0.015988 | 0.015988 | 0.0 | 1.33 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.80 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.09 Other | | 0.1023 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24074 ave 24074 max 24074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24074 Ave neighs/atom = 207.534 Neighbor list builds = 34 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 : 512879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512879 -394.8016 -394.8016 1.8152096 -33.184052 20.123749 18.505932 -394.8016 0 512900 -394.80169 -394.80169 -10.954199 -16.29045 -4.3224815 -12.249667 -394.80169 0 513000 -394.8017 -394.8017 -0.50918013 -1.0775114 -0.70554493 0.25551591 -394.8017 0 513100 -394.8017 -394.8017 -0.66235606 -1.427965 -0.53945586 -0.019647349 -394.8017 0 513200 -394.8017 -394.8017 -0.15412428 -0.22715292 0.15421553 -0.38943547 -394.8017 0 513300 -394.8017 -394.8017 -0.010984695 0.097369887 -0.017326016 -0.11299796 -394.8017 0 513400 -394.8017 -394.8017 -1.0477588e-05 -9.7982058e-05 -0.00081214125 0.00087869054 -394.8017 0 513500 -394.8017 -394.8017 3.8405951e-06 1.0016027e-05 4.1070689e-06 -2.601311e-06 -394.8017 0 513600 -394.8017 -394.8017 -4.2906847e-07 2.7553809e-07 -1.3708377e-06 -1.9190585e-07 -394.8017 0 513700 -394.8017 -394.8017 -7.7295247e-09 -7.2140313e-09 -1.5866169e-08 -1.0837333e-10 -394.8017 0 513800 -394.8017 -394.8017 3.0005854e-10 1.8108738e-09 2.4979081e-09 -3.4086062e-09 -394.8017 0 513829 -394.8017 -394.8017 2.7963565e-10 8.4140645e-10 1.6779311e-09 -1.6804306e-09 -394.8017 0 Loop time of 0.981715 on 1 procs for 950 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801598909 -394.801695837 -394.801695837 Force two-norm initial, final = 0.0611833 3.07095e-12 Force max component initial, final = 0.0399168 2.02127e-12 Final line search alpha, max atom move = 1 2.02127e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86809 | 0.86809 | 0.86809 | 0.0 | 88.43 Neigh | 0.0045898 | 0.0045898 | 0.0045898 | 0.0 | 0.47 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 2.74 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.08104 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24062 ave 24062 max 24062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24062 Ave neighs/atom = 207.431 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 : 513829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513829 -394.81897 -394.81897 -29.668715 -61.329807 32.345806 -60.022146 -394.81897 0 513900 -394.81929 -394.81929 -5.9188462 -5.7354431 1.0740379 -13.095133 -394.81929 0 514000 -394.81929 -394.81929 0.20625544 -0.021162912 0.91753914 -0.27760991 -394.81929 0 514100 -394.81929 -394.81929 0.053286232 -0.20347244 0.085866376 0.27746476 -394.81929 0 514200 -394.81929 -394.81929 0.01853653 0.02829897 -0.000893021 0.028203642 -394.81929 0 514300 -394.81929 -394.81929 -0.0031070882 -0.0048292875 -0.002770754 -0.001721223 -394.81929 0 514400 -394.81929 -394.81929 -2.5353004e-05 -1.9184103e-05 -2.9597958e-05 -2.7276952e-05 -394.81929 0 514500 -394.81929 -394.81929 1.8780708e-09 1.8001676e-08 -1.4023004e-09 -1.0965163e-08 -394.81929 0 514571 -394.81929 -394.81929 4.9806401e-09 1.1165385e-09 8.5817838e-09 5.243598e-09 -394.81929 0 Loop time of 0.823964 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 = -394.818971523 -394.819289595 -394.819289595 Force two-norm initial, final = 0.12283 1.23491e-11 Force max component initial, final = 0.0737713 1.03211e-11 Final line search alpha, max atom move = 1 1.03211e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71867 | 0.71867 | 0.71867 | 0.0 | 87.22 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 1.50 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 2.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.06897 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 514571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514571 -394.84457 -394.84457 -42.062349 -56.020546 52.055761 -122.22226 -394.84457 0 514600 -394.84513 -394.84513 -21.126957 -49.831705 -26.706004 13.156838 -394.84513 0 514700 -394.84516 -394.84516 -0.12758477 0.78844694 -0.16361342 -1.0075878 -394.84516 0 514800 -394.84516 -394.84516 -0.56393902 -0.50765582 -1.4089525 0.22479128 -394.84516 0 514900 -394.84516 -394.84516 -0.39454958 -0.035668314 -0.82314444 -0.32483599 -394.84516 0 515000 -394.84516 -394.84516 0.0010891233 -0.00025024812 0.00055896644 0.0029586516 -394.84516 0 515100 -394.84516 -394.84516 0.00088785632 0.00073267834 0.00071198653 0.0012189041 -394.84516 0 515162 -394.84516 -394.84516 0.001664333 0.0012901359 0.0013213214 0.0023815417 -394.84516 0 Loop time of 0.683283 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.844574289 -394.845163065 -394.845163065 Force two-norm initial, final = 0.186809 3.64678e-06 Force max component initial, final = 0.147004 2.86448e-06 Final line search alpha, max atom move = 1 2.86448e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58886 | 0.58886 | 0.58886 | 0.0 | 86.18 Neigh | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.58 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.83 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.09 Other | | 0.05675 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515162 -394.87657 -394.87657 -44.530295 -32.827041 72.626198 -173.39004 -394.87657 0 515200 -394.87738 -394.87738 -6.0193584 10.617561 -11.291044 -17.384592 -394.87738 0 515300 -394.87743 -394.87743 -3.1463311 -3.348407 -5.0897051 -1.0008812 -394.87743 0 515400 -394.87743 -394.87743 -0.24668167 -0.56935051 0.098129528 -0.26882402 -394.87743 0 515500 -394.87743 -394.87743 0.089184224 0.20893851 -0.08340906 0.14202322 -394.87743 0 515600 -394.87743 -394.87743 -0.04441197 -0.089299192 -0.04463214 0.00069542195 -394.87743 0 515700 -394.87743 -394.87743 -6.8368307e-05 0.00010182837 0.0011352142 -0.0014421475 -394.87743 0 515800 -394.87743 -394.87743 -4.6210801e-05 -7.3192671e-05 -1.0453505e-06 -6.4394382e-05 -394.87743 0 515900 -394.87743 -394.87743 1.4219938e-06 1.8839368e-06 1.0252073e-06 1.3568374e-06 -394.87743 0 516000 -394.87743 -394.87743 -1.0920839e-09 -3.8793821e-09 4.9719922e-09 -4.3688617e-09 -394.87743 0 516100 -394.87743 -394.87743 -8.814462e-09 -3.2151636e-09 -1.7933546e-08 -5.2946763e-09 -394.87743 0 516139 -394.87743 -394.87743 1.0356056e-09 9.6056522e-10 1.055702e-09 1.0905495e-09 -394.87743 0 Loop time of 1.06126 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87656739 -394.877426625 -394.877426625 Force two-norm initial, final = 0.243178 3.04487e-12 Force max component initial, final = 0.208522 1.31162e-12 Final line search alpha, max atom move = 1 1.31162e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91636 | 0.91636 | 0.91636 | 0.0 | 86.35 Neigh | 0.028709 | 0.028709 | 0.028709 | 0.0 | 2.71 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 2.80 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.08 Other | | 0.08536 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 59 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 : 516139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516139 -394.9133 -394.9133 -51.781046 -15.05762 88.106987 -228.39251 -394.9133 0 516200 -394.91452 -394.91452 1.401495 -1.2770202 -3.6892119 9.1707171 -394.91452 0 516300 -394.91455 -394.91455 0.32439845 0.56313537 0.37876922 0.031290753 -394.91455 0 516400 -394.91455 -394.91455 0.17019804 -0.014870343 0.39525216 0.1302123 -394.91455 0 516500 -394.91455 -394.91455 0.16611803 0.21178992 0.12642622 0.16013795 -394.91455 0 516600 -394.91455 -394.91455 0.002724203 0.00096376411 0.0046406904 0.0025681546 -394.91455 0 516700 -394.91455 -394.91455 0.00028209795 0.00018823161 0.00056271957 9.5342671e-05 -394.91455 0 516800 -394.91455 -394.91455 2.435158e-06 1.4112456e-06 4.3099159e-06 1.5843126e-06 -394.91455 0 516900 -394.91455 -394.91455 4.4141169e-07 2.8141306e-07 8.7345243e-07 1.6936957e-07 -394.91455 0 517000 -394.91455 -394.91455 -1.0640987e-09 -3.2100757e-09 -1.1411744e-09 1.1589539e-09 -394.91455 0 517035 -394.91455 -394.91455 -6.7529638e-10 -3.7535582e-09 1.6892915e-09 3.8377652e-11 -394.91455 0 Loop time of 1.0024 on 1 procs for 896 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913298397 -394.914547933 -394.914547933 Force two-norm initial, final = 0.308994 5.8128e-12 Force max component initial, final = 0.274632 4.51281e-12 Final line search alpha, max atom move = 1 4.51281e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86096 | 0.86096 | 0.86096 | 0.0 | 85.89 Neigh | 0.031929 | 0.031929 | 0.031929 | 0.0 | 3.19 Comm | 0.028239 | 0.028239 | 0.028239 | 0.0 | 2.82 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.08 Other | | 0.08027 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 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 : 517035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517035 -394.95434 -394.95434 -82.025974 -23.109378 91.50038 -314.46892 -394.95434 0 517100 -394.9565 -394.9565 -2.5429699 -6.1021908 0.048594035 -1.5753129 -394.9565 0 517200 -394.95654 -394.95654 0.4758272 0.99688483 -0.90407773 1.3346745 -394.95654 0 517300 -394.95654 -394.95654 0.0521433 -0.35668912 0.48341199 0.029707032 -394.95654 0 517400 -394.95654 -394.95654 0.37849345 0.37063127 -0.035180525 0.80002962 -394.95654 0 517500 -394.95654 -394.95654 -0.0033209852 0.03472679 -0.012428224 -0.032261522 -394.95654 0 517600 -394.95654 -394.95654 0.017164501 0.0030239529 -0.088065327 0.13653488 -394.95654 0 517700 -394.95654 -394.95654 0.0093560189 0.0086789271 -0.0090475491 0.028436679 -394.95654 0 517800 -394.95654 -394.95654 0.0087636442 0.0092559251 0.0082669407 0.0087680668 -394.95654 0 517900 -394.95654 -394.95654 -1.5968942e-07 3.9701838e-06 1.6525048e-05 -2.09743e-05 -394.95654 0 517966 -394.95654 -394.95654 1.6575175e-06 -9.0242022e-07 3.5890118e-06 2.285961e-06 -394.95654 0 Loop time of 1.03731 on 1 procs for 931 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.954343524 -394.956540596 -394.956540596 Force two-norm initial, final = 0.411053 5.24028e-09 Force max component initial, final = 0.378073 4.31301e-09 Final line search alpha, max atom move = 1 4.31301e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89442 | 0.89442 | 0.89442 | 0.0 | 86.23 Neigh | 0.030002 | 0.030002 | 0.030002 | 0.0 | 2.89 Comm | 0.028965 | 0.028965 | 0.028965 | 0.0 | 2.79 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.08 Other | | 0.08284 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 Neighbor list builds = 57 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 : 517966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517966 -395.00116 -395.00116 -94.285905 5.04676 71.661557 -359.56603 -395.00116 0 518000 -395.00337 -395.00337 15.460313 -13.562465 1.0473939 58.896011 -395.00337 0 518100 -395.0036 -395.0036 2.7634784 3.1864741 2.3728093 2.7311518 -395.0036 0 518200 -395.00361 -395.00361 0.45423158 0.56418975 -0.018004311 0.8165093 -395.00361 0 518300 -395.00361 -395.00361 0.41024133 0.30159695 0.72252678 0.20660027 -395.00361 0 518400 -395.00361 -395.00361 0.0017971922 0.0041453258 0.0083884095 -0.0071421587 -395.00361 0 518500 -395.00361 -395.00361 0.00023538709 0.00018598106 0.00028615934 0.00023402089 -395.00361 0 518600 -395.00361 -395.00361 1.1777632e-06 1.259802e-06 1.1631716e-06 1.1103161e-06 -395.00361 0 518700 -395.00361 -395.00361 4.1170495e-08 5.4187548e-08 4.2248555e-08 2.7075382e-08 -395.00361 0 518787 -395.00361 -395.00361 8.3343335e-10 3.0970193e-10 1.0037988e-09 1.1867993e-09 -395.00361 0 Loop time of 0.929272 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.00115617 -395.003606419 -395.003606419 Force two-norm initial, final = 0.457836 2.99865e-12 Force max component initial, final = 0.432184 1.42682e-12 Final line search alpha, max atom move = 1 1.42682e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79041 | 0.79041 | 0.79041 | 0.0 | 85.06 Neigh | 0.037751 | 0.037751 | 0.037751 | 0.0 | 4.06 Comm | 0.026855 | 0.026855 | 0.026855 | 0.0 | 2.89 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.0733 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 82 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 : 518787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518787 -395.04765 -395.04765 -29.800872 126.15322 42.842213 -258.39805 -395.04765 0 518800 -395.04856 -395.04856 -16.943763 -25.453683 -24.145638 -1.2319689 -395.04856 0 518900 -395.04878 -395.04878 5.5497324 6.868828 3.5247865 6.2555828 -395.04878 0 519000 -395.04879 -395.04879 0.42214656 0.84611955 1.3471026 -0.92678244 -395.04879 0 519100 -395.04879 -395.04879 0.17740613 0.21212991 0.065617466 0.254471 -395.04879 0 519200 -395.04879 -395.04879 0.18851186 0.37990225 -0.19428781 0.37992115 -395.04879 0 519300 -395.04879 -395.04879 -0.034924756 -0.0065887324 -0.056062171 -0.042123365 -395.04879 0 519400 -395.04879 -395.04879 -0.055321742 -0.046969788 -0.065230133 -0.053765306 -395.04879 0 519450 -395.04879 -395.04879 -0.040835879 -0.03005045 -0.054371959 -0.038085228 -395.04879 0 Loop time of 0.750916 on 1 procs for 663 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047654747 -395.048785645 -395.048785645 Force two-norm initial, final = 0.359836 9.5504e-05 Force max component initial, final = 0.310508 6.53286e-05 Final line search alpha, max atom move = 1 6.53286e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63068 | 0.63068 | 0.63068 | 0.0 | 83.99 Neigh | 0.03905 | 0.03905 | 0.03905 | 0.0 | 5.20 Comm | 0.022148 | 0.022148 | 0.022148 | 0.0 | 2.95 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.08 Other | | 0.05831 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 519450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519450 -395.08421 -395.08421 17.170132 213.4448 13.927808 -175.86222 -395.08421 0 519500 -395.08473 -395.08473 7.0939201 4.5085543 9.8656987 6.9075074 -395.08473 0 519600 -395.08475 -395.08475 -0.41235635 -1.6518691 0.082145902 0.33265415 -395.08475 0 519700 -395.08475 -395.08475 -0.87196347 -0.5076832 -1.3652279 -0.74297927 -395.08475 0 519800 -395.08475 -395.08475 -0.046082564 -0.16134193 0.16686275 -0.14376852 -395.08475 0 519893 -395.08475 -395.08475 -0.0015633003 -0.0016351219 -0.0019112316 -0.0011435475 -395.08475 0 Loop time of 0.524152 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 = -395.084210118 -395.084748776 -395.084748776 Force two-norm initial, final = 0.337264 3.73576e-06 Force max component initial, final = 0.256462 2.29651e-06 Final line search alpha, max atom move = 1 2.29651e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4385 | 0.4385 | 0.4385 | 0.0 | 83.66 Neigh | 0.028585 | 0.028585 | 0.028585 | 0.0 | 5.45 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 2.91 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.08 Other | | 0.0413 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 50 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 : 519893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519893 -395.11028 -395.11028 5.7887725 162.11787 1.8285438 -146.5801 -395.11028 0 519900 -395.11053 -395.11053 4.4527757 15.467341 -36.065141 33.956127 -395.11053 0 520000 -395.11065 -395.11065 0.21190738 1.0750799 0.27612484 -0.71548264 -395.11065 0 520100 -395.11066 -395.11066 -0.22364213 0.21080811 -0.60615375 -0.27558074 -395.11066 0 520200 -395.11066 -395.11066 -0.083888757 0.067043019 -0.11354502 -0.20516427 -395.11066 0 520300 -395.11066 -395.11066 0.0129977 -0.010342743 0.0078025601 0.041533283 -395.11066 0 520400 -395.11066 -395.11066 5.8749626e-05 5.8539155e-05 0.00015280745 -3.5097731e-05 -395.11066 0 520500 -395.11066 -395.11066 -5.3944307e-06 6.3285518e-05 -0.00012684607 4.7377258e-05 -395.11066 0 520600 -395.11066 -395.11066 1.7288763e-08 -3.8858697e-08 8.0033241e-08 1.0691744e-08 -395.11066 0 520700 -395.11066 -395.11066 -1.542829e-09 -3.3740731e-09 -5.1631986e-09 3.9087848e-09 -395.11066 0 520800 -395.11066 -395.11066 1.1591164e-08 1.0832055e-08 4.7970687e-09 1.9144369e-08 -395.11066 0 520854 -395.11066 -395.11066 -1.2264032e-10 -7.9146336e-10 8.6001226e-10 -4.3646985e-10 -395.11066 0 Loop time of 1.08126 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110279314 -395.110655808 -395.110655808 Force two-norm initial, final = 0.266132 1.78402e-12 Force max component initial, final = 0.194786 1.03333e-12 Final line search alpha, max atom move = 1 1.03333e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93933 | 0.93933 | 0.93933 | 0.0 | 86.87 Neigh | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.14 Comm | 0.02986 | 0.02986 | 0.02986 | 0.0 | 2.76 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.08778 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 49 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 : 520854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520854 -395.13027 -395.13027 -14.011712 69.390877 6.4412716 -117.86728 -395.13027 0 520900 -395.13047 -395.13047 -1.7154621 2.6994004 -7.1884925 -0.6572944 -395.13047 0 521000 -395.13049 -395.13049 0.16759368 1.2501132 -1.4034024 0.65607029 -395.13049 0 521100 -395.13049 -395.13049 -0.2902757 -0.19348981 -0.3726677 -0.30466959 -395.13049 0 521200 -395.13049 -395.13049 -0.090178746 -0.070844523 -0.10378809 -0.095903628 -395.13049 0 521300 -395.13049 -395.13049 0.00015061662 0.002458549 -0.0039405279 0.0019338287 -395.13049 0 521400 -395.13049 -395.13049 6.4035107e-05 8.8503038e-05 3.8478377e-05 6.5123907e-05 -395.13049 0 521500 -395.13049 -395.13049 1.2772245e-06 5.3881147e-07 1.7057768e-06 1.5870852e-06 -395.13049 0 521600 -395.13049 -395.13049 2.0581945e-09 1.808827e-09 3.8149613e-09 5.5079511e-10 -395.13049 0 521655 -395.13049 -395.13049 -2.3813411e-09 1.4962948e-09 1.7089565e-09 -1.0349275e-08 -395.13049 0 Loop time of 0.897459 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13027271 -395.130488309 -395.130488309 Force two-norm initial, final = 0.167477 1.34943e-11 Force max component initial, final = 0.141612 1.24356e-11 Final line search alpha, max atom move = 1 1.24356e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77777 | 0.77777 | 0.77777 | 0.0 | 86.66 Neigh | 0.020866 | 0.020866 | 0.020866 | 0.0 | 2.33 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 2.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.09 Other | | 0.07287 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521655 -395.14673 -395.14673 -29.509831 -29.45994 12.695106 -71.76466 -395.14673 0 521700 -395.14678 -395.14678 -0.89490638 1.8744257 -3.7882843 -0.7708605 -395.14678 0 521800 -395.14678 -395.14678 -0.010927368 -0.118847 -0.11332401 0.1993889 -395.14678 0 521900 -395.14678 -395.14678 0.0078859626 0.014714344 0.024945686 -0.016002142 -395.14678 0 522000 -395.14678 -395.14678 -0.00095962372 -0.013946299 0.024397636 -0.013330209 -395.14678 0 522100 -395.14678 -395.14678 2.9253367e-08 5.0916595e-07 -2.4456973e-06 2.0242915e-06 -395.14678 0 522200 -395.14678 -395.14678 -7.6284892e-07 -1.0244957e-06 -4.5639843e-07 -8.0765266e-07 -395.14678 0 522300 -395.14678 -395.14678 5.5626366e-10 -1.2702775e-09 1.5182591e-09 1.4208094e-09 -395.14678 0 522400 -395.14678 -395.14678 -2.2217395e-10 5.5904954e-10 -9.2332212e-11 -1.1332392e-09 -395.14678 0 522431 -395.14678 -395.14678 8.4695814e-10 3.6286031e-10 2.3113964e-10 1.9468745e-09 -395.14678 0 Loop time of 0.828149 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14673013 -395.146783439 -395.146783439 Force two-norm initial, final = 0.0954798 2.55914e-12 Force max component initial, final = 0.0862162 2.33898e-12 Final line search alpha, max atom move = 1 2.33898e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72563 | 0.72563 | 0.72563 | 0.0 | 87.62 Neigh | 0.011684 | 0.011684 | 0.011684 | 0.0 | 1.41 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 2.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Other | | 0.06716 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522431 -395.15795 -395.15795 -38.389022 -121.50467 20.933447 -14.595843 -395.15795 0 522500 -395.15799 -395.15799 -0.078853117 0.11476224 -0.18046083 -0.17086076 -395.15799 0 522600 -395.15799 -395.15799 -0.12622573 -0.34259299 0.06790666 -0.10399084 -395.15799 0 522700 -395.15799 -395.15799 -0.10250133 -0.16004807 -0.07966115 -0.067794774 -395.15799 0 522800 -395.15799 -395.15799 -0.10124331 -0.12445791 -0.074998612 -0.10427341 -395.15799 0 522900 -395.15799 -395.15799 -0.0015493547 -0.0016404266 -0.0017409604 -0.0012666772 -395.15799 0 523000 -395.15799 -395.15799 -7.4806889e-07 -7.7126626e-07 -1.3265849e-06 -1.4635548e-07 -395.15799 0 523100 -395.15799 -395.15799 -2.3221381e-09 -8.3764902e-10 -5.6835245e-09 -4.452409e-10 -395.15799 0 523200 -395.15799 -395.15799 1.0811954e-09 7.8367424e-10 -8.8721156e-10 3.3471235e-09 -395.15799 0 523300 -395.15799 -395.15799 5.7908974e-10 7.3490397e-10 4.4470681e-10 5.5765845e-10 -395.15799 0 523355 -395.15799 -395.15799 -8.8259363e-10 -3.8298068e-11 -3.948004e-10 -2.2146824e-09 -395.15799 0 Loop time of 1.0127 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15795387 -395.157985941 -395.157985941 Force two-norm initial, final = 0.1499 2.86922e-12 Force max component initial, final = 0.145964 2.66034e-12 Final line search alpha, max atom move = 1 2.66034e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89415 | 0.89415 | 0.89415 | 0.0 | 88.29 Neigh | 0.0059478 | 0.0059478 | 0.0059478 | 0.0 | 0.59 Comm | 0.02749 | 0.02749 | 0.02749 | 0.0 | 2.71 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.09 Other | | 0.08404 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 523355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523355 -395.15896 -395.15896 -39.158894 -187.20541 29.664809 40.063919 -395.15896 0 523400 -395.15912 -395.15912 4.0815138 0.86799161 9.6215451 1.7550048 -395.15912 0 523500 -395.15912 -395.15912 0.0061668743 0.006829347 -0.18214697 0.19381824 -395.15912 0 523600 -395.15912 -395.15912 -0.00062629077 -0.002244778 -0.012168512 0.012534418 -395.15912 0 523700 -395.15912 -395.15912 0.00023921498 -0.0004337356 0.00072911475 0.00042226578 -395.15912 0 523800 -395.15912 -395.15912 5.3840714e-09 9.1486777e-09 1.2546643e-08 -5.543107e-09 -395.15912 0 523900 -395.15912 -395.15912 6.0672644e-09 4.0336179e-09 6.9808954e-09 7.1872798e-09 -395.15912 0 523936 -395.15912 -395.15912 2.1857736e-09 3.4514683e-09 -7.7144738e-11 3.1829972e-09 -395.15912 0 Loop time of 0.63689 on 1 procs for 581 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158962216 -395.159116963 -395.159116963 Force two-norm initial, final = 0.235538 5.70928e-12 Force max component initial, final = 0.224881 4.14706e-12 Final line search alpha, max atom move = 1 4.14706e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55855 | 0.55855 | 0.55855 | 0.0 | 87.70 Neigh | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 1.24 Comm | 0.017592 | 0.017592 | 0.017592 | 0.0 | 2.76 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.05209 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523936 -395.14479 -395.14479 -17.996047 -173.95309 18.855047 101.10991 -395.14479 0 524000 -395.14513 -395.14513 1.2748577 -1.0575347 0.5502857 4.3318221 -395.14513 0 524100 -395.14514 -395.14514 -0.81757233 -0.27780238 -1.6011505 -0.57376408 -395.14514 0 524200 -395.14514 -395.14514 -0.092789726 0.56927779 -0.059832772 -0.7878142 -395.14514 0 524300 -395.14514 -395.14514 0.089798305 0.0916589 0.093368263 0.084367752 -395.14514 0 524400 -395.14514 -395.14514 -0.01782905 -0.023304023 -0.0085182016 -0.021664927 -395.14514 0 524500 -395.14514 -395.14514 -8.8210034e-05 -8.3433117e-05 -0.00013241302 -4.878396e-05 -395.14514 0 524600 -395.14514 -395.14514 -1.0226654e-06 -3.4547363e-06 3.7402126e-07 1.2718918e-08 -395.14514 0 524700 -395.14514 -395.14514 -4.743251e-09 6.0184232e-08 -8.0534869e-08 6.1208839e-09 -395.14514 0 524762 -395.14514 -395.14514 -1.2770011e-09 5.1744584e-09 -1.1546146e-09 -7.850847e-09 -395.14514 0 Loop time of 0.904913 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144789512 -395.145138233 -395.145138233 Force two-norm initial, final = 0.249556 1.16153e-11 Force max component initial, final = 0.208954 9.42902e-12 Final line search alpha, max atom move = 1 9.42902e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79353 | 0.79353 | 0.79353 | 0.0 | 87.69 Neigh | 0.012021 | 0.012021 | 0.012021 | 0.0 | 1.33 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.74 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.07359 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 524762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524762 -395.11548 -395.11548 29.131875 -83.717473 -15.009112 186.12221 -395.11548 0 524800 -395.11618 -395.11618 3.6685945 5.1319953 1.745125 4.1286632 -395.11618 0 524900 -395.1162 -395.1162 -0.46754181 -1.2957678 -0.47216093 0.36530335 -395.1162 0 525000 -395.1162 -395.1162 -0.56617439 -0.48642679 -0.034061816 -1.1780346 -395.1162 0 525100 -395.1162 -395.1162 -0.72656638 -0.60708607 -1.5303745 -0.042238566 -395.1162 0 525200 -395.1162 -395.1162 -0.2724662 -0.26784949 -0.35536914 -0.19417999 -395.1162 0 525300 -395.1162 -395.1162 -0.0062593767 0.088418178 -0.13641419 0.029217878 -395.1162 0 525400 -395.1162 -395.1162 0.090697368 0.093727922 0.16377372 0.014590462 -395.1162 0 525500 -395.1162 -395.1162 -0.24452345 -0.32541595 -0.20434346 -0.20381095 -395.1162 0 525600 -395.1162 -395.1162 -0.0085812749 -0.00090804671 -0.0068395282 -0.01799625 -395.1162 0 525700 -395.1162 -395.1162 -5.2541189e-05 -0.00012176536 -0.00088588002 0.00085002182 -395.1162 0 525800 -395.1162 -395.1162 6.3969672e-05 6.7398923e-05 -0.00011371167 0.00023822176 -395.1162 0 525900 -395.1162 -395.1162 2.0114346e-08 3.3743215e-08 1.0954022e-08 1.5645802e-08 -395.1162 0 526000 -395.1162 -395.1162 -1.0441762e-08 3.7476811e-09 -1.3649325e-08 -2.1423641e-08 -395.1162 0 526085 -395.1162 -395.1162 3.8036612e-11 6.5688291e-12 2.1623632e-10 -1.0869531e-10 -395.1162 0 Loop time of 1.50157 on 1 procs for 1323 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115476923 -395.11619971 -395.11619971 Force two-norm initial, final = 0.259654 1.18292e-12 Force max component initial, final = 0.223569 3.33063e-13 Final line search alpha, max atom move = 1 3.33063e-13 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 87.42 Neigh | 0.020537 | 0.020537 | 0.020537 | 0.0 | 1.37 Comm | 0.041245 | 0.041245 | 0.041245 | 0.0 | 2.75 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.09 Other | | 0.1255 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526085 -395.07572 -395.07572 74.720904 -13.01924 -53.477889 290.65984 -395.07572 0 526100 -395.07703 -395.07703 -10.638366 -8.5893043 -8.3106153 -15.015178 -395.07703 0 526200 -395.07722 -395.07722 -0.30072398 1.637201 -2.399786 -0.139587 -395.07722 0 526300 -395.07722 -395.07722 0.19428667 0.94123527 -0.20361362 -0.15476163 -395.07722 0 526400 -395.07722 -395.07722 0.077178444 0.095526068 0.11925034 0.016758922 -395.07722 0 526500 -395.07722 -395.07722 0.012960262 0.013827153 0.012897737 0.012155895 -395.07722 0 526600 -395.07722 -395.07722 1.146128e-06 -1.4453684e-05 2.6814357e-05 -8.9222889e-06 -395.07722 0 526700 -395.07722 -395.07722 3.4999083e-07 3.8571266e-07 -3.9892945e-07 1.0631893e-06 -395.07722 0 526752 -395.07722 -395.07722 -1.441416e-09 2.4728923e-10 -2.3285919e-09 -2.2429455e-09 -395.07722 0 Loop time of 0.721509 on 1 procs for 667 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075722755 -395.07722413 -395.07722413 Force two-norm initial, final = 0.373291 6.89836e-12 Force max component initial, final = 0.349156 2.79786e-12 Final line search alpha, max atom move = 1 2.79786e-12 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62072 | 0.62072 | 0.62072 | 0.0 | 86.03 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 3.19 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 2.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.05689 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 526752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526752 -395.03329 -395.03329 100.83108 33.763821 -83.769547 352.49896 -395.03329 0 526800 -395.03516 -395.03516 36.082851 39.706204 7.458918 61.083432 -395.03516 0 526900 -395.03526 -395.03526 0.67375335 2.0869523 0.016647253 -0.082339552 -395.03526 0 527000 -395.03526 -395.03526 0.19917228 0.3829873 0.17523717 0.039292371 -395.03526 0 527100 -395.03526 -395.03526 0.11418576 0.14581611 -0.028255755 0.22499693 -395.03526 0 527200 -395.03526 -395.03526 0.002634406 -0.028467701 0.010979011 0.025391908 -395.03526 0 527300 -395.03526 -395.03526 0.033229706 0.0024833602 0.039886463 0.057319294 -395.03526 0 527400 -395.03526 -395.03526 0.010058955 0.023644534 0.010548133 -0.0040158021 -395.03526 0 527500 -395.03526 -395.03526 -0.00038833198 -0.0023087391 -2.2824024e-05 0.0011665672 -395.03526 0 527600 -395.03526 -395.03526 3.7736663e-09 -1.1679121e-07 -8.319271e-08 2.1130492e-07 -395.03526 0 527700 -395.03526 -395.03526 3.5537933e-09 2.4974035e-09 5.1603187e-09 3.0036578e-09 -395.03526 0 527800 -395.03526 -395.03526 -5.0697381e-09 -8.2122685e-09 -5.444385e-09 -1.5525606e-09 -395.03526 0 527806 -395.03526 -395.03526 2.8713105e-10 7.3702107e-10 9.0991798e-10 -7.855459e-10 -395.03526 0 Loop time of 1.14347 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033290747 -395.035257114 -395.035257114 Force two-norm initial, final = 0.455752 2.14838e-12 Force max component initial, final = 0.423492 1.09355e-12 Final line search alpha, max atom move = 1 1.09355e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98433 | 0.98433 | 0.98433 | 0.0 | 86.08 Neigh | 0.03419 | 0.03419 | 0.03419 | 0.0 | 2.99 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 2.81 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.09 Other | | 0.09152 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527806 -394.99095 -394.99095 68.615724 21.528642 -97.468564 281.78709 -394.99095 0 527900 -394.9921 -394.9921 -1.5501107 -0.97510258 -2.4589684 -1.2162613 -394.9921 0 528000 -394.9921 -394.9921 -0.34441493 -0.42699026 -0.25738783 -0.34886668 -394.9921 0 528100 -394.9921 -394.9921 -0.31259657 -0.073178786 -0.2866653 -0.57794562 -394.9921 0 528200 -394.9921 -394.9921 -0.11782141 -0.17318683 -0.11901942 -0.061257975 -394.9921 0 528300 -394.9921 -394.9921 -0.0054274185 -0.0087360216 -0.0023753992 -0.0051708346 -394.9921 0 528400 -394.9921 -394.9921 0.0061723061 0.0054868275 0.010240112 0.0027899783 -394.9921 0 528500 -394.9921 -394.9921 0.00021684892 0.00028678099 7.8006755e-05 0.000285759 -394.9921 0 528600 -394.9921 -394.9921 7.847574e-09 -1.3035353e-08 -1.8453954e-09 3.842347e-08 -394.9921 0 528635 -394.9921 -394.9921 7.3287726e-08 6.3922588e-08 7.8024193e-08 7.7916398e-08 -394.9921 0 Loop time of 0.921284 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990946909 -394.992103218 -394.992103218 Force two-norm initial, final = 0.372451 1.53311e-10 Force max component initial, final = 0.338592 9.37807e-11 Final line search alpha, max atom move = 1 9.37807e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7894 | 0.7894 | 0.7894 | 0.0 | 85.68 Neigh | 0.03114 | 0.03114 | 0.03114 | 0.0 | 3.38 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.08 Other | | 0.07354 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 66 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 : 528635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528635 -394.94767 -394.94767 66.273492 28.305397 -74.818968 245.33405 -394.94767 0 528700 -394.94848 -394.94848 5.2785101 4.0306665 5.8066422 5.9982217 -394.94848 0 528800 -394.94848 -394.94848 -0.40737381 0.01707846 -0.62275285 -0.61644705 -394.94848 0 528900 -394.94849 -394.94849 -0.33018165 0.28098041 -0.6295664 -0.64195896 -394.94849 0 529000 -394.94849 -394.94849 -1.4303623 -1.2204316 -1.2861791 -1.7844762 -394.94849 0 529100 -394.94849 -394.94849 -1.2093065e-05 0.0098859342 0.0064602127 -0.016382426 -394.94849 0 529200 -394.94849 -394.94849 4.2499636e-05 4.1518377e-05 3.3462078e-05 5.2518452e-05 -394.94849 0 529203 -394.94849 -394.94849 3.9345956e-05 -4.0114174e-05 8.4765044e-05 7.3386998e-05 -394.94849 0 Loop time of 0.624047 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947670474 -394.948485385 -394.948485385 Force two-norm initial, final = 0.320305 1.72337e-07 Force max component initial, final = 0.294822 1.01891e-07 Final line search alpha, max atom move = 1 1.01891e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53706 | 0.53706 | 0.53706 | 0.0 | 86.06 Neigh | 0.016962 | 0.016962 | 0.016962 | 0.0 | 2.72 Comm | 0.018095 | 0.018095 | 0.018095 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.05126 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23926 ave 23926 max 23926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23926 Ave neighs/atom = 206.259 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529203 -394.9071 -394.9071 81.111488 49.494847 -40.150216 233.98983 -394.9071 0 529300 -394.90778 -394.90778 0.60209913 0.17237583 1.3700882 0.26383339 -394.90778 0 529400 -394.90778 -394.90778 -0.0087321479 -0.029025973 -0.078029108 0.080858637 -394.90778 0 529500 -394.90778 -394.90778 -0.0028550793 -0.0031908597 -0.0035127579 -0.0018616203 -394.90778 0 529600 -394.90778 -394.90778 -4.280219e-08 2.9700929e-06 -4.6142013e-06 1.5157019e-06 -394.90778 0 529700 -394.90778 -394.90778 4.4448518e-08 -5.2463093e-08 7.7695345e-08 1.081133e-07 -394.90778 0 529800 -394.90778 -394.90778 5.1683674e-09 5.138335e-09 4.9959431e-09 5.3708242e-09 -394.90778 0 529900 -394.90778 -394.90778 9.827279e-10 1.3957638e-09 8.9433468e-10 6.580852e-10 -394.90778 0 529938 -394.90778 -394.90778 -8.7316274e-10 -1.024194e-09 1.1418957e-09 -2.7371899e-09 -394.90778 0 Loop time of 0.786717 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907101197 -394.907777669 -394.907777669 Force two-norm initial, final = 0.299653 3.88591e-12 Force max component initial, final = 0.28122 3.28942e-12 Final line search alpha, max atom move = 1 3.28942e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68356 | 0.68356 | 0.68356 | 0.0 | 86.89 Neigh | 0.017393 | 0.017393 | 0.017393 | 0.0 | 2.21 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.78 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.09 Other | | 0.06308 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 34 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 : 529938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529938 -394.8735 -394.8735 91.631072 64.177189 -14.307253 225.02328 -394.8735 0 530000 -394.87402 -394.87402 -0.86572754 -0.49060036 -1.2548458 -0.8517365 -394.87402 0 530100 -394.87403 -394.87403 0.084158623 0.13344843 0.046530383 0.072497056 -394.87403 0 530200 -394.87403 -394.87403 0.10345922 0.19787268 -0.027361764 0.13986674 -394.87403 0 530300 -394.87403 -394.87403 -0.012395047 0.27771999 -0.35167664 0.036771507 -394.87403 0 530400 -394.87403 -394.87403 0.00018523225 -1.6999261e-05 0.0002456283 0.00032706771 -394.87403 0 530438 -394.87403 -394.87403 -0.00012620823 -0.0020948813 0.0022074643 -0.00049120768 -394.87403 0 Loop time of 0.542532 on 1 procs for 500 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873496792 -394.874032504 -394.874032504 Force two-norm initial, final = 0.287466 3.71158e-06 Force max component initial, final = 0.27048 2.6541e-06 Final line search alpha, max atom move = 1 2.6541e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46324 | 0.46324 | 0.46324 | 0.0 | 85.38 Neigh | 0.020515 | 0.020515 | 0.020515 | 0.0 | 3.78 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.83 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.04288 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 36 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 : 530438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530438 -394.85024 -394.85024 88.894626 60.635096 1.7969668 204.25182 -394.85024 0 530500 -394.85057 -394.85057 20.755198 7.8153838 26.170339 28.27987 -394.85057 0 530600 -394.85058 -394.85058 -0.078544746 -0.29803335 -0.24367586 0.30607497 -394.85058 0 530700 -394.85058 -394.85058 -0.24987468 -0.67013106 0.16467597 -0.24416894 -394.85058 0 530800 -394.85058 -394.85058 0.093175822 0.07702489 0.11532816 0.087174416 -394.85058 0 530900 -394.85058 -394.85058 0.00028613448 0.0039588252 0.0027206316 -0.0058210534 -394.85058 0 531000 -394.85058 -394.85058 4.8473939e-05 6.0217501e-05 9.8520136e-06 7.5352301e-05 -394.85058 0 531100 -394.85058 -394.85058 6.2845677e-06 6.2520596e-06 4.6586795e-06 7.9429641e-06 -394.85058 0 531200 -394.85058 -394.85058 -2.3535383e-07 -2.224558e-07 -2.4929422e-07 -2.3431146e-07 -394.85058 0 531221 -394.85058 -394.85058 -2.615875e-10 -3.9667102e-09 5.8701784e-09 -2.6882307e-09 -394.85058 0 Loop time of 0.890909 on 1 procs for 783 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850236208 -394.850583622 -394.850583622 Force two-norm initial, final = 0.2592 1.27886e-11 Force max component initial, final = 0.24555 7.05878e-12 Final line search alpha, max atom move = 1 7.05878e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77002 | 0.77002 | 0.77002 | 0.0 | 86.43 Neigh | 0.020561 | 0.020561 | 0.020561 | 0.0 | 2.31 Comm | 0.025003 | 0.025003 | 0.025003 | 0.0 | 2.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.09 Other | | 0.07439 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 40 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 : 531221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531221 -394.83925 -394.83925 72.287468 39.766419 15.369202 161.72678 -394.83925 0 531300 -394.83941 -394.83941 0.070731974 0.70068908 0.79562953 -1.2841227 -394.83941 0 531400 -394.83941 -394.83941 0.030817632 0.5367807 -0.34646032 -0.097867478 -394.83941 0 531500 -394.83941 -394.83941 0.013530213 -0.013055319 0.0060078218 0.047638136 -394.83941 0 531600 -394.83941 -394.83941 3.0452159e-05 0.00066592535 -0.00069083081 0.00011626194 -394.83941 0 531700 -394.83941 -394.83941 1.2036926e-08 -1.3007608e-07 3.2656001e-07 -1.6037315e-07 -394.83941 0 531737 -394.83941 -394.83941 2.1286722e-09 5.4348942e-09 -4.2894188e-10 1.3800643e-09 -394.83941 0 Loop time of 0.583364 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839254833 -394.839410659 -394.839410659 Force two-norm initial, final = 0.202208 7.96914e-11 Force max component initial, final = 0.194455 1.91223e-11 Final line search alpha, max atom move = 1 1.91223e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49305 | 0.49305 | 0.49305 | 0.0 | 84.52 Neigh | 0.026026 | 0.026026 | 0.026026 | 0.0 | 4.46 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.04672 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 52 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 : 531737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531737 -394.84082 -394.84082 41.239233 1.4142546 28.615939 93.687505 -394.84082 0 531800 -394.84087 -394.84087 0.39309311 0.022020806 0.58730064 0.56995789 -394.84087 0 531900 -394.84088 -394.84088 -0.065972309 0.76215527 -0.63240978 -0.32766242 -394.84088 0 532000 -394.84088 -394.84088 0.56260191 0.36687912 1.0003289 0.32059766 -394.84088 0 532100 -394.84088 -394.84088 0.0021541966 0.01013735 0.00026490843 -0.0039396683 -394.84088 0 532200 -394.84088 -394.84088 -0.00035972046 0.0050705714 0.0061469601 -0.012296693 -394.84088 0 532300 -394.84088 -394.84088 -1.9692721e-05 -3.6160251e-05 8.2223057e-06 -3.1140217e-05 -394.84088 0 532400 -394.84088 -394.84088 -1.3217963e-05 -1.427881e-05 -1.5084136e-05 -1.0290942e-05 -394.84088 0 532500 -394.84088 -394.84088 3.4158753e-08 4.3369598e-08 2.6111343e-08 3.2995318e-08 -394.84088 0 532600 -394.84088 -394.84088 -6.1638635e-10 -3.9224638e-10 -3.8074141e-09 2.3505015e-09 -394.84088 0 532604 -394.84088 -394.84088 2.2665345e-09 3.7099036e-09 9.1751752e-11 2.997948e-09 -394.84088 0 Loop time of 0.926533 on 1 procs for 867 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.840818729 -394.840876768 -394.840876768 Force two-norm initial, final = 0.119407 6.12562e-12 Force max component initial, final = 0.11266 4.46159e-12 Final line search alpha, max atom move = 1 4.46159e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80968 | 0.80968 | 0.80968 | 0.0 | 87.39 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 1.41 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.76 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.07727 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24094 ave 24094 max 24094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24094 Ave neighs/atom = 207.707 Neighbor list builds = 22 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 : 532604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532604 -394.85382 -394.85382 6.3970933 -39.166365 42.838634 15.519011 -394.85382 0 532700 -394.85394 -394.85394 0.14407649 0.38046164 -0.24589696 0.29766478 -394.85394 0 532800 -394.85394 -394.85394 -0.069986105 -0.081498217 -0.24380751 0.11534741 -394.85394 0 532900 -394.85394 -394.85394 -0.16397111 -0.20676667 0.036035894 -0.32118257 -394.85394 0 533000 -394.85394 -394.85394 0.013197155 -0.15684272 0.061752117 0.13468206 -394.85394 0 533100 -394.85394 -394.85394 -0.0018004732 -0.0028291883 -0.00474636 0.0021741288 -394.85394 0 533200 -394.85394 -394.85394 -2.4341388e-05 -4.5920858e-05 -2.4721116e-05 -2.3821898e-06 -394.85394 0 533300 -394.85394 -394.85394 -4.2040516e-07 -4.5284021e-07 -6.3526777e-07 -1.7310751e-07 -394.85394 0 533400 -394.85394 -394.85394 -3.0838504e-10 -7.9406275e-09 3.6856004e-09 3.329872e-09 -394.85394 0 533465 -394.85394 -394.85394 -5.2227467e-08 -4.2137378e-08 -9.4296529e-08 -2.0248493e-08 -394.85394 0 Loop time of 0.986451 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.85381738 -394.853944866 -394.853944866 Force two-norm initial, final = 0.0814489 1.27365e-10 Force max component initial, final = 0.0515162 1.13389e-10 Final line search alpha, max atom move = 1 1.13389e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86636 | 0.86636 | 0.86636 | 0.0 | 87.83 Neigh | 0.0059919 | 0.0059919 | 0.0059919 | 0.0 | 0.61 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 2.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.09 Other | | 0.08561 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533465 -394.87626 -394.87626 -15.429306 -57.063207 63.262423 -52.487133 -394.87626 0 533500 -394.87656 -394.87656 -14.327375 -19.409789 -6.7546583 -16.817678 -394.87656 0 533600 -394.87657 -394.87657 -0.17485279 -0.12870113 -0.2841106 -0.11174664 -394.87657 0 533700 -394.87657 -394.87657 0.15413676 0.16577306 0.15699791 0.13963932 -394.87657 0 533800 -394.87657 -394.87657 -0.0013876636 -6.683977e-05 -0.034098181 0.03000203 -394.87657 0 533900 -394.87657 -394.87657 2.7861169e-06 4.1175204e-06 3.2098655e-06 1.0309648e-06 -394.87657 0 534000 -394.87657 -394.87657 2.7019228e-08 -4.3357474e-07 4.0484948e-07 1.0978295e-07 -394.87657 0 534100 -394.87657 -394.87657 -1.1741997e-08 -6.5631161e-10 3.9704162e-08 -7.4273843e-08 -394.87657 0 534200 -394.87657 -394.87657 5.733645e-09 1.6022661e-08 1.4932775e-09 -3.150037e-10 -394.87657 0 534266 -394.87657 -394.87657 6.4216607e-10 -4.1326131e-09 1.4537696e-09 4.6053418e-09 -394.87657 0 Loop time of 0.834386 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.876262244 -394.876569415 -394.876569415 Force two-norm initial, final = 0.131907 7.80344e-12 Force max component initial, final = 0.0760756 5.53811e-12 Final line search alpha, max atom move = 1 5.53811e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72907 | 0.72907 | 0.72907 | 0.0 | 87.38 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 1.38 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.82 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.08 Other | | 0.06942 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24073 ave 24073 max 24073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24073 Ave neighs/atom = 207.526 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 : 534266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534266 -394.90541 -394.90541 -20.91018 -47.531856 91.826032 -107.02472 -394.90541 0 534300 -394.9059 -394.9059 -2.3857659 18.109643 -5.5108267 -19.756113 -394.9059 0 534400 -394.90592 -394.90592 -0.47046719 -0.40967277 -0.63762113 -0.36410767 -394.90592 0 534500 -394.90592 -394.90592 0.012781744 0.16418353 -0.10467643 -0.02116187 -394.90592 0 534600 -394.90592 -394.90592 0.054944171 0.074850422 0.035439124 0.054542968 -394.90592 0 534700 -394.90592 -394.90592 -0.0019375558 0.0017582062 0.0030438805 -0.010614754 -394.90592 0 534800 -394.90592 -394.90592 -0.0080654595 -0.0059645357 -0.0077287486 -0.010503094 -394.90592 0 534900 -394.90592 -394.90592 -0.0048040022 -0.0043844999 -0.0048326457 -0.0051948609 -394.90592 0 535000 -394.90592 -394.90592 0.0017676628 0.0018170001 0.001794794 0.0016911944 -394.90592 0 535100 -394.90592 -394.90592 -2.2486171e-07 -2.3304414e-07 -2.5409265e-07 -1.8744833e-07 -394.90592 0 535152 -394.90592 -394.90592 -8.8376111e-09 -1.8282695e-08 -5.552813e-09 -2.6773251e-09 -394.90592 0 Loop time of 0.986977 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 = -394.905413461 -394.905919439 -394.905919439 Force two-norm initial, final = 0.190501 2.4296e-11 Force max component initial, final = 0.128693 2.19846e-11 Final line search alpha, max atom move = 1 2.19846e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85398 | 0.85398 | 0.85398 | 0.0 | 86.53 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 2.01 Comm | 0.028222 | 0.028222 | 0.028222 | 0.0 | 2.86 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.09 Other | | 0.0838 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535152 -394.93843 -394.93843 -25.307012 -31.085329 117.78214 -162.61785 -394.93843 0 535200 -394.9392 -394.9392 1.711209 -2.7677923 8.7455437 -0.84412432 -394.9392 0 535300 -394.93922 -394.93922 -0.11002499 0.089137509 -0.48535244 0.066139952 -394.93922 0 535400 -394.93922 -394.93922 -0.70854841 -1.136394 -0.57548789 -0.41376332 -394.93922 0 535500 -394.93922 -394.93922 -0.075117895 -0.05303671 -0.17576806 0.0034510835 -394.93922 0 535600 -394.93922 -394.93922 0.0050324771 -0.021165304 -0.015577365 0.0518401 -394.93922 0 535700 -394.93922 -394.93922 -2.7128094e-05 0.00026105754 -0.0012989871 0.00095654524 -394.93922 0 535800 -394.93922 -394.93922 -7.245318e-07 -3.3990878e-06 2.9577058e-07 9.2972177e-07 -394.93922 0 535900 -394.93922 -394.93922 -9.4868323e-07 -4.9028642e-07 -6.539846e-07 -1.7017787e-06 -394.93922 0 535909 -394.93922 -394.93922 -5.6134267e-08 -2.1057448e-08 -3.8551209e-08 -1.0879414e-07 -394.93922 0 Loop time of 0.858279 on 1 procs for 757 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.938432064 -394.939222213 -394.939222213 Force two-norm initial, final = 0.255985 2.08123e-10 Force max component initial, final = 0.195526 1.30829e-10 Final line search alpha, max atom move = 1 1.30829e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73313 | 0.73313 | 0.73313 | 0.0 | 85.42 Neigh | 0.027701 | 0.027701 | 0.027701 | 0.0 | 3.23 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 2.91 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.09 Other | | 0.07158 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 Neighbor list builds = 52 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 : 535909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535909 -394.97403 -394.97403 -60.988371 -37.837415 111.71723 -256.84493 -394.97403 0 536000 -394.97564 -394.97564 6.8331928 10.265622 9.3437446 0.89021159 -394.97564 0 536100 -394.97565 -394.97565 0.41587043 0.13931727 -0.46166397 1.569958 -394.97565 0 536200 -394.97565 -394.97565 -0.1634129 -0.4083658 -0.2452509 0.16337799 -394.97565 0 536300 -394.97565 -394.97565 -0.022188263 -0.086412463 0.050842496 -0.030994823 -394.97565 0 536400 -394.97565 -394.97565 -0.086207499 -0.10790055 -0.081785034 -0.068936909 -394.97565 0 536500 -394.97565 -394.97565 -0.0063355558 0.0016103497 -0.013980786 -0.0066362312 -394.97565 0 536600 -394.97565 -394.97565 9.3198747e-05 0.020958607 -0.003531377 -0.017147634 -394.97565 0 536700 -394.97565 -394.97565 5.7389663e-06 -1.5407802e-05 -3.2597478e-05 6.5222179e-05 -394.97565 0 536776 -394.97565 -394.97565 4.9106844e-08 3.2710843e-07 1.0842332e-06 -1.2640211e-06 -394.97565 0 Loop time of 0.93423 on 1 procs for 867 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.974026248 -394.975654189 -394.975654189 Force two-norm initial, final = 0.354389 2.13416e-09 Force max component initial, final = 0.30879 1.51995e-09 Final line search alpha, max atom move = 1 1.51995e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79667 | 0.79667 | 0.79667 | 0.0 | 85.28 Neigh | 0.032591 | 0.032591 | 0.032591 | 0.0 | 3.49 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 2.92 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.08 Other | | 0.07674 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 Neighbor list builds = 65 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 : 536776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536776 -395.0137 -395.0137 -97.436958 -33.93451 71.058459 -329.43482 -395.0137 0 536800 -395.01562 -395.01562 -5.7973476 3.3595325 -1.2691869 -19.482388 -395.01562 0 536900 -395.01587 -395.01587 -7.44796 -9.7247728 -3.318296 -9.3008111 -395.01587 0 537000 -395.01589 -395.01589 0.011101972 0.0062828444 -0.070558595 0.097581667 -395.01589 0 537100 -395.01589 -395.01589 0.063426442 0.032595636 0.062102604 0.095581087 -395.01589 0 537200 -395.01589 -395.01589 -0.0001191275 -0.00011262252 -0.00028168583 3.6925841e-05 -395.01589 0 537300 -395.01589 -395.01589 9.4757519e-07 -1.3079384e-06 1.9577938e-06 2.1928701e-06 -395.01589 0 537400 -395.01589 -395.01589 -1.0567372e-07 1.8098027e-08 6.8995713e-08 -4.0411491e-07 -395.01589 0 537500 -395.01589 -395.01589 9.8507882e-09 -1.3671951e-09 1.1793281e-08 1.9126279e-08 -395.01589 0 537600 -395.01589 -395.01589 -1.7443038e-09 -2.5297298e-09 -2.2871186e-09 -4.1606313e-10 -395.01589 0 537634 -395.01589 -395.01589 3.5238067e-10 -8.421463e-11 6.3448617e-10 5.0687045e-10 -395.01589 0 Loop time of 0.953145 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013703176 -395.015890052 -395.015890052 Force two-norm initial, final = 0.423821 1.41222e-12 Force max component initial, final = 0.395983 7.62337e-13 Final line search alpha, max atom move = 1 7.62337e-13 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81425 | 0.81425 | 0.81425 | 0.0 | 85.43 Neigh | 0.030862 | 0.030862 | 0.030862 | 0.0 | 3.24 Comm | 0.027563 | 0.027563 | 0.027563 | 0.0 | 2.89 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07942 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 537634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537634 -395.05302 -395.05302 -59.547962 53.213955 22.496702 -254.35454 -395.05302 0 537700 -395.05412 -395.05412 2.599205 -2.5342262 7.0009556 3.3308856 -395.05412 0 537800 -395.05415 -395.05415 -0.05038214 -0.039162879 -0.059748289 -0.052235253 -395.05415 0 537900 -395.05415 -395.05415 0.14202282 0.12205949 0.17188776 0.13212122 -395.05415 0 538000 -395.05415 -395.05415 -6.354822e-05 0.00096824008 -0.00049117639 -0.00066770835 -395.05415 0 538100 -395.05415 -395.05415 0.00012176259 0.00011267653 0.00012140477 0.00013120648 -395.05415 0 538178 -395.05415 -395.05415 -5.7021166e-09 2.7125859e-07 -1.0399006e-06 7.5153564e-07 -395.05415 0 Loop time of 0.59387 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.053015398 -395.054151856 -395.054151856 Force two-norm initial, final = 0.325339 5.61763e-09 Force max component initial, final = 0.305661 1.36428e-09 Final line search alpha, max atom move = 1 1.36428e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5029 | 0.5029 | 0.5029 | 0.0 | 84.68 Neigh | 0.023697 | 0.023697 | 0.023697 | 0.0 | 3.99 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.97 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.04906 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23902 ave 23902 max 23902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23902 Ave neighs/atom = 206.052 Neighbor list builds = 48 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 : 538178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538178 -395.08308 -395.08308 -9.7574958 165.30507 -18.21079 -176.36677 -395.08308 0 538200 -395.08354 -395.08354 -10.979878 8.0056869 -4.3674379 -36.577882 -395.08354 0 538300 -395.08362 -395.08362 -0.069414382 -0.48520655 -0.23543611 0.51239951 -395.08362 0 538400 -395.08362 -395.08362 -0.15757918 -0.018311328 0.23563057 -0.69005679 -395.08362 0 538500 -395.08362 -395.08362 0.031209431 0.03527319 0.026346814 0.032008289 -395.08362 0 538600 -395.08362 -395.08362 -1.3308493e-05 -1.343929e-05 -8.5990842e-06 -1.7887106e-05 -395.08362 0 538700 -395.08362 -395.08362 1.5946464e-07 9.8485208e-08 1.7505492e-07 2.0485379e-07 -395.08362 0 538701 -395.08362 -395.08362 -1.0709801e-08 -5.3792727e-08 -3.8287016e-09 2.5492024e-08 -395.08362 0 Loop time of 0.571027 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.08308106 -395.083623157 -395.083623157 Force two-norm initial, final = 0.296609 7.95528e-11 Force max component initial, final = 0.21191 6.46101e-11 Final line search alpha, max atom move = 1 6.46101e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48083 | 0.48083 | 0.48083 | 0.0 | 84.20 Neigh | 0.026121 | 0.026121 | 0.026121 | 0.0 | 4.57 Comm | 0.016974 | 0.016974 | 0.016974 | 0.0 | 2.97 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.04649 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538701 -395.10176 -395.10176 20.052539 215.76951 -33.587436 -122.02446 -395.10176 0 538800 -395.10204 -395.10204 -0.9703716 1.7151182 -1.8068843 -2.8193487 -395.10204 0 538900 -395.10204 -395.10204 0.59362771 0.52857992 0.62312664 0.62917656 -395.10204 0 539000 -395.10204 -395.10204 0.003981787 0.004248013 7.8683805e-06 0.0076894796 -395.10204 0 539100 -395.10204 -395.10204 9.2463187e-09 -5.8044294e-07 3.8628991e-07 2.2189199e-07 -395.10204 0 539200 -395.10204 -395.10204 3.9228153e-11 8.1162845e-10 3.7498284e-09 -4.4437724e-09 -395.10204 0 539205 -395.10204 -395.10204 -1.510519e-09 -5.9080467e-09 -8.8072929e-10 2.2572191e-09 -395.10204 0 Loop time of 0.546868 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101755649 -395.102037199 -395.102037199 Force two-norm initial, final = 0.302471 8.96099e-12 Force max component initial, final = 0.259236 7.09564e-12 Final line search alpha, max atom move = 1 7.09564e-12 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46504 | 0.46504 | 0.46504 | 0.0 | 85.04 Neigh | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.60 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.95 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.04541 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 Neighbor list builds = 36 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 : 539205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539205 -395.11263 -395.11263 15.757638 159.10675 -29.402766 -82.431072 -395.11263 0 539300 -395.11274 -395.11274 -0.30871657 -2.8188768 -1.0605 2.9532271 -395.11274 0 539400 -395.11274 -395.11274 0.43672231 0.59055171 0.64265227 0.076962938 -395.11274 0 539500 -395.11274 -395.11274 0.27712673 0.60476702 0.1273995 0.099213669 -395.11274 0 539600 -395.11274 -395.11274 0.023697155 0.10610881 -0.060523835 0.025506491 -395.11274 0 539700 -395.11274 -395.11274 0.0023900539 0.012770707 -0.0065464165 0.00094587143 -395.11274 0 539800 -395.11274 -395.11274 -5.3040794e-05 -0.00042837778 2.1233735e-05 0.00024802166 -395.11274 0 539900 -395.11274 -395.11274 0.00017987516 0.00012430127 0.00021837704 0.00019694718 -395.11274 0 540000 -395.11274 -395.11274 1.3923297e-07 -4.3201316e-08 4.9284897e-08 4.1161534e-07 -395.11274 0 540100 -395.11274 -395.11274 -7.1240574e-10 -1.5265477e-09 -5.3238062e-09 4.7131368e-09 -395.11274 0 540200 -395.11274 -395.11274 2.5438294e-09 3.476357e-09 1.2065503e-09 2.9485808e-09 -395.11274 0 540256 -395.11274 -395.11274 2.7814149e-09 2.2445975e-09 3.4964169e-09 2.6032304e-09 -395.11274 0 Loop time of 1.09819 on 1 procs for 1051 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112625608 -395.112741165 -395.112741165 Force two-norm initial, final = 0.218946 6.15607e-12 Force max component initial, final = 0.191154 4.20105e-12 Final line search alpha, max atom move = 1 4.20105e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94949 | 0.94949 | 0.94949 | 0.0 | 86.46 Neigh | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.10 Comm | 0.03187 | 0.03187 | 0.03187 | 0.0 | 2.90 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.09258 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 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 : 540256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540256 -395.11953 -395.11953 2.2224963 65.433451 -23.159099 -35.606863 -395.11953 0 540300 -395.11954 -395.11954 -0.85125124 -2.3752704 -0.64234559 0.46386225 -395.11954 0 540400 -395.11955 -395.11955 0.015107717 -0.098675646 -0.032041658 0.17604046 -395.11955 0 540500 -395.11955 -395.11955 0.28093444 0.22028647 0.32358749 0.29892935 -395.11955 0 540600 -395.11955 -395.11955 -0.064979179 -0.11124839 -0.020515575 -0.063173573 -395.11955 0 540700 -395.11955 -395.11955 0.0081710766 -0.001459399 0.010357981 0.015614648 -395.11955 0 540800 -395.11955 -395.11955 0.00036424192 0.00039862021 0.0013277883 -0.00063368272 -395.11955 0 540900 -395.11955 -395.11955 0.00021695961 -0.00018912928 3.8316926e-05 0.00080169118 -395.11955 0 541000 -395.11955 -395.11955 9.7816932e-05 0.00051085662 -0.00060293685 0.00038553103 -395.11955 0 541093 -395.11955 -395.11955 -3.7518167e-09 1.567715e-09 9.0461049e-09 -2.186927e-08 -395.11955 0 Loop time of 0.8569 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119529428 -395.119546134 -395.119546134 Force two-norm initial, final = 0.0940175 4.85149e-10 Force max component initial, final = 0.0786122 9.07057e-11 Final line search alpha, max atom move = 1 9.07057e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75391 | 0.75391 | 0.75391 | 0.0 | 87.98 Neigh | 0.0028999 | 0.0028999 | 0.0028999 | 0.0 | 0.34 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.07491 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 541093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541093 -395.1228 -395.1228 -10.611357 -32.263928 -14.951147 15.381005 -395.1228 0 541100 -395.12285 -395.12285 -5.7243492 -4.8687542 -7.3041232 -5.0001703 -395.12285 0 541200 -395.12286 -395.12286 0.071782756 0.10006052 0.074697836 0.040589911 -395.12286 0 541300 -395.12286 -395.12286 0.092989746 -0.0067648444 0.140737 0.14499708 -395.12286 0 541400 -395.12286 -395.12286 0.046531049 0.021487822 0.11848443 -0.00037909957 -395.12286 0 541500 -395.12286 -395.12286 0.0080678843 0.061130225 -0.053567005 0.016640433 -395.12286 0 541600 -395.12286 -395.12286 0.0024406309 0.0092852494 -0.017254566 0.015291209 -395.12286 0 541700 -395.12286 -395.12286 0.00035767234 -0.0015604165 0.0010488055 0.001584628 -395.12286 0 541800 -395.12286 -395.12286 -9.7926879e-07 5.0966511e-05 -0.00010586789 5.1963577e-05 -395.12286 0 541900 -395.12286 -395.12286 8.8949374e-08 -3.5263556e-08 5.0302868e-10 3.0160865e-07 -395.12286 0 542000 -395.12286 -395.12286 1.0668783e-08 6.7979206e-09 -1.4901048e-08 4.0109477e-08 -395.12286 0 542096 -395.12286 -395.12286 2.3495941e-09 -1.2102303e-09 6.5362887e-09 1.7227239e-09 -395.12286 0 Loop time of 1.04196 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122798554 -395.122858529 -395.122858529 Force two-norm initial, final = 0.0526061 1.82941e-11 Force max component initial, final = 0.0387621 7.85269e-12 Final line search alpha, max atom move = 1 7.85269e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91482 | 0.91482 | 0.91482 | 0.0 | 87.80 Neigh | 0.0043383 | 0.0043383 | 0.0043383 | 0.0 | 0.42 Comm | 0.029964 | 0.029964 | 0.029964 | 0.0 | 2.88 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.09 Other | | 0.09166 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 542096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542096 -395.11882 -395.11882 -27.222119 -128.06771 -6.3548044 52.756152 -395.11882 0 542100 -395.11889 -395.11889 57.096561 -14.517468 19.472426 166.33473 -395.11889 0 542200 -395.11901 -395.11901 1.398771 0.69900289 1.9108108 1.5864993 -395.11901 0 542300 -395.11901 -395.11901 -0.028773281 -0.058425106 0.062358842 -0.090253579 -395.11901 0 542400 -395.11901 -395.11901 0.00028181508 -0.0078816182 0.00087764357 0.0078494199 -395.11901 0 542463 -395.11901 -395.11901 2.3946771e-06 0.00018039497 -0.00014155767 -3.1653268e-05 -395.11901 0 Loop time of 0.401381 on 1 procs for 367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118819937 -395.119005101 -395.119005101 Force two-norm initial, final = 0.171733 2.90014e-06 Force max component initial, final = 0.153862 5.58959e-07 Final line search alpha, max atom move = 1 5.58959e-07 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33898 | 0.33898 | 0.33898 | 0.0 | 84.45 Neigh | 0.016052 | 0.016052 | 0.016052 | 0.0 | 4.00 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 3.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.08 Other | | 0.03389 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24007 ave 24007 max 24007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24007 Ave neighs/atom = 206.957 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 : 542463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542463 -395.10223 -395.10223 -47.688996 -206.95771 -15.845395 79.736111 -395.10223 0 542500 -395.10253 -395.10253 0.80911563 -0.50142676 2.2404024 0.68837125 -395.10253 0 542600 -395.10253 -395.10253 -0.11475293 -0.19068978 0.00051764181 -0.15408663 -395.10253 0 542700 -395.10253 -395.10253 -0.051048707 -0.041531873 -0.097571898 -0.014042349 -395.10253 0 542733 -395.10253 -395.10253 0.054275907 0.082194803 0.057134193 0.023498724 -395.10253 0 Loop time of 0.305175 on 1 procs for 270 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102226114 -395.102533504 -395.102533504 Force two-norm initial, final = 0.27251 0.000124159 Force max component initial, final = 0.248637 9.87723e-05 Final line search alpha, max atom move = 1 9.87723e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25578 | 0.25578 | 0.25578 | 0.0 | 83.81 Neigh | 0.013774 | 0.013774 | 0.013774 | 0.0 | 4.51 Comm | 0.0092683 | 0.0092683 | 0.0092683 | 0.0 | 3.04 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.09 Other | | 0.02601 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 542733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542733 -395.07128 -395.07128 -15.132402 -159.36254 -41.701442 155.66678 -395.07128 0 542800 -395.07192 -395.07192 -6.9544299 -12.003676 -8.8729204 0.013306391 -395.07192 0 542900 -395.07193 -395.07193 -2.294603 1.7405961 -8.5358154 -0.08858986 -395.07193 0 543000 -395.07193 -395.07193 -0.0017508236 -0.48437752 0.26562102 0.21350403 -395.07193 0 543100 -395.07193 -395.07193 -0.036414873 -0.30174409 -0.28230281 0.47480228 -395.07193 0 543200 -395.07193 -395.07193 -0.009183731 0.02982525 -0.0054776139 -0.051898829 -395.07193 0 543261 -395.07193 -395.07193 -0.029045168 -0.031766895 -0.05301359 -0.0023550197 -395.07193 0 Loop time of 0.552983 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071281328 -395.071932348 -395.071932348 Force two-norm initial, final = 0.28351 8.02849e-05 Force max component initial, final = 0.191448 6.36857e-05 Final line search alpha, max atom move = 1 6.36857e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46692 | 0.46692 | 0.46692 | 0.0 | 84.44 Neigh | 0.022498 | 0.022498 | 0.022498 | 0.0 | 4.07 Comm | 0.016744 | 0.016744 | 0.016744 | 0.0 | 3.03 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.08 Other | | 0.04622 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 543261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543261 -395.03361 -395.03361 26.623068 39.905632 -135.04192 175.00549 -395.03361 0 543300 -395.03397 -395.03397 -1.0315281 -2.544914 0.99609524 -1.5457655 -395.03397 0 543400 -395.034 -395.034 -1.0991458 -0.097773275 -1.7538349 -1.4458292 -395.034 0 543500 -395.034 -395.034 -0.28779452 -0.56651753 -0.19525398 -0.10161204 -395.034 0 543600 -395.034 -395.034 -0.019220191 -0.037083909 -0.0057045569 -0.014872108 -395.034 0 543700 -395.034 -395.034 -0.041836936 -0.038041251 -0.045799617 -0.041669938 -395.034 0 543800 -395.034 -395.034 1.5137828e-05 9.7163297e-05 0.00017495072 -0.00022670054 -395.034 0 543900 -395.034 -395.034 6.8191432e-05 0.00013068207 5.8771336e-05 1.5120886e-05 -395.034 0 544000 -395.034 -395.034 -3.1218398e-07 -3.6132152e-07 -2.3645415e-07 -3.3877627e-07 -395.034 0 544100 -395.034 -395.034 -1.3028425e-08 -2.0689446e-08 -1.1449864e-08 -6.9459636e-09 -395.034 0 544192 -395.034 -395.034 -1.0998217e-09 -1.1750044e-09 -1.6493683e-09 -4.7509234e-10 -395.034 0 Loop time of 0.999778 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033613671 -395.033998929 -395.033998929 Force two-norm initial, final = 0.274674 2.75815e-12 Force max component initial, final = 0.210241 1.98195e-12 Final line search alpha, max atom move = 1 1.98195e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8658 | 0.8658 | 0.8658 | 0.0 | 86.60 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 1.51 Comm | 0.029218 | 0.029218 | 0.029218 | 0.0 | 2.92 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.09 Other | | 0.08859 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 544192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544192 -394.98886 -394.98886 67.669355 -51.450377 -61.940982 316.39942 -394.98886 0 544200 -394.99045 -394.99045 8.7233645 13.38739 13.199706 -0.41700293 -394.99045 0 544300 -394.99093 -394.99093 -1.472334 -6.2428858 0.94726233 0.87862147 -394.99093 0 544400 -394.99094 -394.99094 -1.2599116 -0.069725754 -0.68224722 -3.0277619 -394.99094 0 544500 -394.99094 -394.99094 0.27409475 0.36106523 0.4835951 -0.022376084 -394.99094 0 544600 -394.99094 -394.99094 0.097827585 0.1081297 0.097718483 0.087634573 -394.99094 0 544700 -394.99094 -394.99094 -0.00080784512 -0.0012218762 -0.0014715598 0.00026990067 -394.99094 0 544797 -394.99094 -394.99094 2.3991476e-06 1.2565195e-06 3.822024e-06 2.1188991e-06 -394.99094 0 Loop time of 0.64807 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98885823 -394.990940177 -394.990940177 Force two-norm initial, final = 0.413944 7.88385e-09 Force max component initial, final = 0.380121 4.59277e-09 Final line search alpha, max atom move = 1 4.59277e-09 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54122 | 0.54122 | 0.54122 | 0.0 | 83.51 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 5.05 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 3.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.09 Other | | 0.05375 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544797 -394.94607 -394.94607 104.81609 6.8078147 -54.2937 361.93415 -394.94607 0 544800 -394.94625 -394.94625 147.57813 120.18713 112.83889 209.70837 -394.94625 0 544900 -394.9484 -394.9484 -8.5057096 6.6092931 -15.540717 -16.585705 -394.9484 0 545000 -394.94844 -394.94844 2.0707797 2.5813408 1.3640861 2.2669122 -394.94844 0 545100 -394.94844 -394.94844 0.14112653 0.14917341 -0.030738859 0.30494504 -394.94844 0 545200 -394.94844 -394.94844 -0.0051423658 -0.005449917 -0.0084462829 -0.0015308974 -394.94844 0 545300 -394.94844 -394.94844 0.00024965567 0.0050512434 0.001597076 -0.0058993525 -394.94844 0 545400 -394.94844 -394.94844 -4.7360559e-05 -4.8811018e-05 -4.5197965e-05 -4.8072693e-05 -394.94844 0 545500 -394.94844 -394.94844 1.2824071e-07 -3.3220205e-06 1.3610435e-06 2.3456992e-06 -394.94844 0 545600 -394.94844 -394.94844 3.4611119e-09 -4.043878e-09 4.2963137e-09 1.01309e-08 -394.94844 0 545688 -394.94844 -394.94844 1.4690024e-09 1.5100798e-09 -6.9026662e-10 3.5871941e-09 -394.94844 0 Loop time of 0.973965 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.946074782 -394.948438304 -394.948438304 Force two-norm initial, final = 0.462014 7.03867e-12 Force max component initial, final = 0.434893 4.30963e-12 Final line search alpha, max atom move = 1 4.30963e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82255 | 0.82255 | 0.82255 | 0.0 | 84.45 Neigh | 0.038728 | 0.038728 | 0.038728 | 0.0 | 3.98 Comm | 0.029311 | 0.029311 | 0.029311 | 0.0 | 3.01 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.09 Other | | 0.08233 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 74 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 : 545688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545688 -394.90536 -394.90536 89.529253 1.2973027 -45.958573 313.24903 -394.90536 0 545700 -394.90664 -394.90664 40.642333 70.759073 -23.279699 74.447627 -394.90664 0 545800 -394.90697 -394.90697 -6.9074503 -2.8911627 -13.671958 -4.1592298 -394.90697 0 545900 -394.90698 -394.90698 0.039232311 0.016507414 0.021408433 0.079781086 -394.90698 0 546000 -394.90698 -394.90698 0.0089202342 0.00053279978 0.00065261781 0.025575285 -394.90698 0 546100 -394.90698 -394.90698 0.0057021139 0.0068834205 0.0075041253 0.0027187957 -394.90698 0 546200 -394.90698 -394.90698 2.6771028e-05 1.4913564e-05 3.6933007e-05 2.8466513e-05 -394.90698 0 546300 -394.90698 -394.90698 5.8705733e-10 1.1380303e-08 -5.5366566e-09 -4.082474e-09 -394.90698 0 546383 -394.90698 -394.90698 -2.4997182e-09 -2.861386e-09 -1.5557717e-09 -3.081997e-09 -394.90698 0 Loop time of 0.756325 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905362996 -394.906981635 -394.906981635 Force two-norm initial, final = 0.397983 7.60408e-12 Force max component initial, final = 0.376467 3.7035e-12 Final line search alpha, max atom move = 1 3.7035e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63998 | 0.63998 | 0.63998 | 0.0 | 84.62 Neigh | 0.028149 | 0.028149 | 0.028149 | 0.0 | 3.72 Comm | 0.022521 | 0.022521 | 0.022521 | 0.0 | 2.98 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.08 Other | | 0.06488 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 60 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 : 546383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546383 -394.86587 -394.86587 96.632254 21.778868 -32.107129 300.22502 -394.86587 0 546400 -394.86705 -394.86705 -4.2903936 -14.327832 5.7368527 -4.2802018 -394.86705 0 546500 -394.86721 -394.86721 -10.942506 -17.800956 -6.4051624 -8.6213984 -394.86721 0 546600 -394.86721 -394.86721 0.045065748 0.1048696 0.19451126 -0.16418362 -394.86721 0 546700 -394.86721 -394.86721 -0.16116755 -0.0061053462 -0.43124575 -0.046151547 -394.86721 0 546800 -394.86721 -394.86721 -0.014303712 -0.016895311 -0.016757141 -0.0092586847 -394.86721 0 546900 -394.86721 -394.86721 -2.8413801e-06 -7.015862e-06 -1.8949115e-05 1.7440837e-05 -394.86721 0 547000 -394.86721 -394.86721 -5.4088373e-06 -6.0950534e-06 -5.2677589e-06 -4.8636996e-06 -394.86721 0 547100 -394.86721 -394.86721 -1.1260573e-07 -1.2295344e-07 -4.9452288e-08 -1.6541147e-07 -394.86721 0 547196 -394.86721 -394.86721 -4.0155963e-10 -5.064867e-10 -8.1422957e-10 1.1603738e-10 -394.86721 0 Loop time of 0.903293 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.865869511 -394.86720863 -394.86720863 Force two-norm initial, final = 0.378218 1.90751e-12 Force max component initial, final = 0.360874 9.78964e-13 Final line search alpha, max atom move = 1 9.78964e-13 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76651 | 0.76651 | 0.76651 | 0.0 | 84.86 Neigh | 0.032309 | 0.032309 | 0.032309 | 0.0 | 3.58 Comm | 0.026756 | 0.026756 | 0.026756 | 0.0 | 2.96 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.09 Other | | 0.07674 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547196 -394.8301 -394.8301 108.79979 55.091839 -17.102518 288.41006 -394.8301 0 547200 -394.83023 -394.83023 -79.588404 -151.18607 -174.521 86.94186 -394.83023 0 547300 -394.83124 -394.83124 -14.962376 -4.4592028 -23.067523 -17.360404 -394.83124 0 547400 -394.83124 -394.83124 -0.083381635 2.0126447 -0.4419831 -1.8208065 -394.83124 0 547500 -394.83124 -394.83124 0.00011424257 0.0058331885 -0.001711421 -0.0037790397 -394.83124 0 547600 -394.83124 -394.83124 1.0836661e-05 1.4406513e-05 9.5274493e-06 8.576021e-06 -394.83124 0 547700 -394.83124 -394.83124 1.4576202e-08 2.5463127e-08 6.4035976e-09 1.1861881e-08 -394.83124 0 547786 -394.83124 -394.83124 3.3581414e-09 1.8014364e-08 2.2247338e-08 -3.0187278e-08 -394.83124 0 Loop time of 0.656674 on 1 procs for 590 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.830103386 -394.831244483 -394.831244483 Force two-norm initial, final = 0.365304 5.17987e-11 Force max component initial, final = 0.346732 3.62895e-11 Final line search alpha, max atom move = 1 3.62895e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55663 | 0.55663 | 0.55663 | 0.0 | 84.77 Neigh | 0.025679 | 0.025679 | 0.025679 | 0.0 | 3.91 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.95 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.0543 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24113 ave 24113 max 24113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24113 Ave neighs/atom = 207.871 Neighbor list builds = 54 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 : 547786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547786 -394.80073 -394.80073 115.09213 83.728128 -3.905793 265.45405 -394.80073 0 547800 -394.80144 -394.80144 -6.9171098 -5.8555534 -8.782229 -6.113547 -394.80144 0 547900 -394.80161 -394.80161 -8.7093379 -13.28327 -5.9504162 -6.8943276 -394.80161 0 548000 -394.80161 -394.80161 0.24053142 0.41571508 0.18004133 0.12583784 -394.80161 0 548100 -394.80161 -394.80161 0.27214488 0.19465289 -0.090531373 0.71231314 -394.80161 0 548200 -394.80161 -394.80161 0.19603658 0.2375073 0.1177205 0.23288195 -394.80161 0 548300 -394.80161 -394.80161 0.096405225 0.077492261 0.14690684 0.064816575 -394.80161 0 548400 -394.80161 -394.80161 0.032131958 0.048810741 0.024529949 0.023055185 -394.80161 0 548500 -394.80161 -394.80161 0.00023624129 -0.012136916 0.013271487 -0.00042584739 -394.80161 0 548600 -394.80161 -394.80161 3.936132e-06 3.7348678e-07 6.9049229e-06 4.5299862e-06 -394.80161 0 548696 -394.80161 -394.80161 -5.8844002e-10 1.502995e-09 -3.2886355e-09 2.0320401e-11 -394.80161 0 Loop time of 1.00346 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800729561 -394.801613295 -394.801613295 Force two-norm initial, final = 0.343356 8.86794e-12 Force max component initial, final = 0.319195 3.9556e-12 Final line search alpha, max atom move = 1 3.9556e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86744 | 0.86744 | 0.86744 | 0.0 | 86.44 Neigh | 0.021496 | 0.021496 | 0.021496 | 0.0 | 2.14 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 2.88 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08455 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 48 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 : 548696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548696 -394.77996 -394.77996 108.88988 92.734682 4.5892166 229.34575 -394.77996 0 548700 -394.78003 -394.78003 -54.150231 -108.2143 -122.93303 68.696638 -394.78003 0 548800 -394.78052 -394.78052 -0.89911616 -8.5561815 -0.43355959 6.2923926 -394.78052 0 548900 -394.78052 -394.78052 0.009510146 -0.13937219 -0.036182919 0.20408555 -394.78052 0 549000 -394.78052 -394.78052 0.027838454 -0.12708735 -0.013129454 0.22373217 -394.78052 0 549100 -394.78052 -394.78052 -0.0056740705 -0.0052692232 -0.005396575 -0.0063564134 -394.78052 0 549200 -394.78052 -394.78052 -9.7685216e-05 -0.00089401851 0.00020706529 0.00039389758 -394.78052 0 549300 -394.78052 -394.78052 -0.00014111789 -0.00014747701 -0.00015856287 -0.00011731378 -394.78052 0 549400 -394.78052 -394.78052 -1.6760097e-08 -9.9187197e-07 1.0942986e-06 -1.5270693e-07 -394.78052 0 549500 -394.78052 -394.78052 8.7182518e-11 3.9714703e-10 6.2785569e-10 -7.6345517e-10 -394.78052 0 549554 -394.78052 -394.78052 -1.8565006e-09 -8.2762427e-10 -2.1867544e-09 -2.5551233e-09 -394.78052 0 Loop time of 0.948817 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779962198 -394.780521626 -394.780521626 Force two-norm initial, final = 0.302737 4.83038e-12 Force max component initial, final = 0.275833 3.073e-12 Final line search alpha, max atom move = 1 3.073e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81357 | 0.81357 | 0.81357 | 0.0 | 85.75 Neigh | 0.02786 | 0.02786 | 0.02786 | 0.0 | 2.94 Comm | 0.027329 | 0.027329 | 0.027329 | 0.0 | 2.88 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.07905 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549554 -394.76892 -394.76892 79.771704 65.355119 6.1377982 167.8222 -394.76892 0 549600 -394.76912 -394.76912 1.7657083 2.6655487 3.7391097 -1.1075336 -394.76912 0 549700 -394.76914 -394.76914 2.0704382 2.0114838 1.5671266 2.6327041 -394.76914 0 549800 -394.76914 -394.76914 0.18581372 0.31439339 -0.02500635 0.26805412 -394.76914 0 549900 -394.76914 -394.76914 0.14229142 0.018993167 0.30052314 0.10735796 -394.76914 0 550000 -394.76914 -394.76914 -0.009351647 0.003953426 -0.021100154 -0.010908213 -394.76914 0 550100 -394.76914 -394.76914 -0.00047224397 -0.00048216351 -0.00051280889 -0.0004217595 -394.76914 0 550196 -394.76914 -394.76914 -5.1433948e-07 1.8773542e-06 -4.5284458e-06 1.1080731e-06 -394.76914 0 Loop time of 0.696376 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768916897 -394.769140205 -394.769140205 Force two-norm initial, final = 0.218816 6.33014e-09 Force max component initial, final = 0.201877 5.44846e-09 Final line search alpha, max atom move = 1 5.44846e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59901 | 0.59901 | 0.59901 | 0.0 | 86.02 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 2.78 Comm | 0.019964 | 0.019964 | 0.019964 | 0.0 | 2.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.05728 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 42 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 : 550196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550196 -394.76756 -394.76756 34.279747 13.327286 7.3448679 82.167086 -394.76756 0 550200 -394.76757 -394.76757 -19.903116 -41.274974 -37.10389 18.669515 -394.76757 0 550300 -394.7676 -394.7676 -0.44194 -0.37755084 -0.40134606 -0.5469231 -394.7676 0 550400 -394.7676 -394.7676 -0.1176839 -0.24581587 0.089963591 -0.19719942 -394.7676 0 550500 -394.7676 -394.7676 -0.34538001 -0.13178317 -0.45589326 -0.44846362 -394.7676 0 550600 -394.7676 -394.7676 0.04933705 0.052701473 0.049607227 0.045702451 -394.7676 0 550700 -394.7676 -394.7676 -0.0020837145 -0.0014188818 -0.0022180362 -0.0026142255 -394.7676 0 550800 -394.7676 -394.7676 1.3197133e-05 -3.9317092e-05 4.7268211e-06 7.418167e-05 -394.7676 0 550900 -394.7676 -394.7676 1.6996137e-08 1.2818739e-07 -1.2191041e-07 4.4711437e-08 -394.7676 0 551000 -394.7676 -394.7676 1.4958943e-08 4.1813281e-09 1.3704659e-08 2.699084e-08 -394.7676 0 551100 -394.7676 -394.7676 2.7001957e-09 -6.814124e-10 6.4716856e-09 2.3103139e-09 -394.7676 0 551137 -394.7676 -394.7676 -2.7199199e-10 -3.815265e-10 -2.1549768e-11 -4.128997e-10 -394.7676 0 Loop time of 1.02274 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.767560942 -394.767603504 -394.767603504 Force two-norm initial, final = 0.101546 1.26189e-12 Force max component initial, final = 0.0988534 4.96731e-13 Final line search alpha, max atom move = 1 4.96731e-13 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89465 | 0.89465 | 0.89465 | 0.0 | 87.48 Neigh | 0.012166 | 0.012166 | 0.012166 | 0.0 | 1.19 Comm | 0.028731 | 0.028731 | 0.028731 | 0.0 | 2.81 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.09 Other | | 0.08606 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551137 -394.77553 -394.77553 -12.23725 -38.632731 11.360475 -9.4394935 -394.77553 0 551200 -394.77565 -394.77565 -0.52175197 -0.48951497 -0.23106276 -0.84467818 -394.77565 0 551300 -394.77565 -394.77565 -0.76201185 -0.060529828 -1.9829196 -0.2425861 -394.77565 0 551400 -394.77565 -394.77565 -0.67609663 -1.7902773 0.010679638 -0.24869226 -394.77565 0 551500 -394.77565 -394.77565 -0.020210737 0.021095744 -0.023385238 -0.058342717 -394.77565 0 551600 -394.77565 -394.77565 -0.047065469 -0.060925531 -0.055311861 -0.024959014 -394.77565 0 551700 -394.77565 -394.77565 -0.25829308 -0.17749563 -0.19452773 -0.40285587 -394.77565 0 551800 -394.77565 -394.77565 -0.059520288 -0.083854638 -0.05485142 -0.039854805 -394.77565 0 551900 -394.77565 -394.77565 -0.024900333 -0.0075400654 -0.03540035 -0.031760582 -394.77565 0 552000 -394.77565 -394.77565 -0.00043791701 -0.00098831315 -9.1542727e-05 -0.00023389515 -394.77565 0 552100 -394.77565 -394.77565 -5.9753796e-05 5.7049782e-05 -0.00013965256 -9.665861e-05 -394.77565 0 552200 -394.77565 -394.77565 -3.4262945e-06 -4.068322e-06 -2.8807654e-06 -3.329796e-06 -394.77565 0 552300 -394.77565 -394.77565 -1.2666005e-08 -7.8760473e-08 -2.2878491e-08 6.364095e-08 -394.77565 0 552400 -394.77565 -394.77565 -5.1389746e-10 -1.9635797e-11 -2.3617038e-09 8.3964726e-10 -394.77565 0 552448 -394.77565 -394.77565 -1.1259745e-10 7.8535138e-10 -4.0113825e-10 -7.220055e-10 -394.77565 0 Loop time of 1.39707 on 1 procs for 1311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.775528466 -394.775653265 -394.775653265 Force two-norm initial, final = 0.0612286 1.54393e-12 Force max component initial, final = 0.0464802 9.44903e-13 Final line search alpha, max atom move = 1 9.44903e-13 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 88.36 Neigh | 0.0046828 | 0.0046828 | 0.0046828 | 0.0 | 0.34 Comm | 0.039275 | 0.039275 | 0.039275 | 0.0 | 2.81 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.02 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.09 Other | | 0.1172 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 552448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552448 -394.79243 -394.79243 -42.248757 -61.295286 22.988075 -88.439061 -394.79243 0 552500 -394.79282 -394.79282 -0.46819119 -0.69080549 -0.35680019 -0.35696788 -394.79282 0 552600 -394.79283 -394.79283 0.3095424 0.10512617 0.38165853 0.44184251 -394.79283 0 552700 -394.79283 -394.79283 0.10966629 0.098715766 0.038826988 0.19145611 -394.79283 0 552800 -394.79283 -394.79283 0.016233083 0.052361973 0.018241247 -0.02190397 -394.79283 0 552900 -394.79283 -394.79283 -0.0055905576 -0.00254947 -0.011050291 -0.003171912 -394.79283 0 553000 -394.79283 -394.79283 -0.010039747 -0.0039818545 0.0027081369 -0.028845523 -394.79283 0 553100 -394.79283 -394.79283 0.00090797631 0.0016192569 0.0010685893 3.6082706e-05 -394.79283 0 553114 -394.79283 -394.79283 -0.0019131994 -0.0028707967 -0.0017861858 -0.0010826158 -394.79283 0 Loop time of 0.786447 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.792431651 -394.792831139 -394.792831139 Force two-norm initial, final = 0.144577 4.74988e-06 Force max component initial, final = 0.106399 3.45372e-06 Final line search alpha, max atom move = 1 3.45372e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68148 | 0.68148 | 0.68148 | 0.0 | 86.65 Neigh | 0.014355 | 0.014355 | 0.014355 | 0.0 | 1.83 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 2.83 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06752 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553114 -394.81752 -394.81752 -54.815802 -52.565359 39.63938 -151.52143 -394.81752 0 553200 -394.81824 -394.81824 -1.601317 -2.0532642 -1.1680309 -1.582656 -394.81824 0 553300 -394.81825 -394.81825 -0.3130759 0.077093054 -1.1546481 0.13832737 -394.81825 0 553400 -394.81825 -394.81825 0.010935187 0.021244705 0.011961923 -0.00040106678 -394.81825 0 553500 -394.81825 -394.81825 -0.0076747179 -0.007938757 -0.0078054806 -0.0072799162 -394.81825 0 553600 -394.81825 -394.81825 7.9375999e-06 -3.6284304e-05 2.8113219e-05 3.1983884e-05 -394.81825 0 553700 -394.81825 -394.81825 -1.1859446e-07 -8.0941464e-08 -2.0313321e-07 -7.1708716e-08 -394.81825 0 553800 -394.81825 -394.81825 1.4545803e-09 -1.5616325e-09 7.152673e-10 5.210106e-09 -394.81825 0 553898 -394.81825 -394.81825 1.5957804e-09 4.9193361e-10 -1.8516149e-09 6.1470226e-09 -394.81825 0 Loop time of 0.906837 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817523151 -394.818249166 -394.818249166 Force two-norm initial, final = 0.212318 8.32009e-12 Force max component initial, final = 0.182271 7.39467e-12 Final line search alpha, max atom move = 1 7.39467e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77393 | 0.77393 | 0.77393 | 0.0 | 85.34 Neigh | 0.030871 | 0.030871 | 0.030871 | 0.0 | 3.40 Comm | 0.02589 | 0.02589 | 0.02589 | 0.0 | 2.85 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.09 Other | | 0.07515 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553898 -394.84969 -394.84969 -59.18286 -28.65991 54.468813 -203.35748 -394.84969 0 553900 -394.84974 -394.84974 -31.82016 -41.416517 -48.90123 -5.1427348 -394.84974 0 554000 -394.85073 -394.85073 3.1493259 2.3990268 3.9034332 3.1455177 -394.85073 0 554100 -394.85074 -394.85074 0.048134022 0.10634005 -0.018503809 0.056565826 -394.85074 0 554200 -394.85074 -394.85074 -5.0116332e-06 -0.00015013004 0.00010418283 3.0912309e-05 -394.85074 0 554300 -394.85074 -394.85074 -1.8428691e-07 2.7521396e-06 3.9419218e-06 -7.2469221e-06 -394.85074 0 554400 -394.85074 -394.85074 -2.1531808e-08 -7.886649e-08 5.6547273e-11 1.4214518e-08 -394.85074 0 554480 -394.85074 -394.85074 8.8774753e-10 1.9359282e-09 2.4654578e-09 -1.7381434e-09 -394.85074 0 Loop time of 0.690847 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.849691836 -394.850739489 -394.850739489 Force two-norm initial, final = 0.26986 8.68334e-12 Force max component initial, final = 0.244592 2.96456e-12 Final line search alpha, max atom move = 1 2.96456e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58016 | 0.58016 | 0.58016 | 0.0 | 83.98 Neigh | 0.03406 | 0.03406 | 0.03406 | 0.0 | 4.93 Comm | 0.020263 | 0.020263 | 0.020263 | 0.0 | 2.93 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.08 Other | | 0.05565 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 64 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 : 554480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554480 -394.88782 -394.88782 -68.841217 -12.597888 62.284821 -256.21058 -394.88782 0 554500 -394.88911 -394.88911 -5.0188515 -3.0928521 -4.7965607 -7.1671418 -394.88911 0 554600 -394.88928 -394.88928 -1.0505879 -0.79441155 -1.0968007 -1.2605516 -394.88928 0 554700 -394.88928 -394.88928 -0.03195234 -0.051554162 0.0011336749 -0.045436533 -394.88928 0 554800 -394.88928 -394.88928 -0.0015143558 0.003636058 -0.0098589811 0.0016798559 -394.88928 0 554900 -394.88928 -394.88928 -5.8543745e-05 -2.0209271e-05 -9.760442e-05 -5.7817544e-05 -394.88928 0 554988 -394.88928 -394.88928 -6.1067943e-10 -5.3959934e-09 8.1409687e-09 -4.5770135e-09 -394.88928 0 Loop time of 0.605091 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.887820531 -394.889281652 -394.889281652 Force two-norm initial, final = 0.332393 1.9729e-11 Force max component initial, final = 0.308111 9.78695e-12 Final line search alpha, max atom move = 1 9.78695e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49894 | 0.49894 | 0.49894 | 0.0 | 82.46 Neigh | 0.040583 | 0.040583 | 0.040583 | 0.0 | 6.71 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 2.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.08 Other | | 0.04692 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 82 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 : 554988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554988 -394.93154 -394.93154 -94.960278 -15.534936 61.387578 -330.73348 -394.93154 0 555000 -394.93339 -394.93339 1.1612671 64.480672 -104.48256 43.485693 -394.93339 0 555100 -394.93384 -394.93384 -2.5711709 -7.7829745 2.4960619 -2.4266001 -394.93384 0 555200 -394.93387 -394.93387 0.62279276 1.4281707 0.66677305 -0.22656543 -394.93387 0 555300 -394.93387 -394.93387 0.052885008 0.07999362 0.073153516 0.0055078864 -394.93387 0 555400 -394.93387 -394.93387 0.00015634547 0.00022753724 0.00016880461 7.2694541e-05 -394.93387 0 555500 -394.93387 -394.93387 5.5880075e-07 -9.8631911e-06 2.1163915e-05 -9.6243215e-06 -394.93387 0 555600 -394.93387 -394.93387 6.419656e-09 9.379282e-09 3.7846018e-09 6.0950841e-09 -394.93387 0 555650 -394.93387 -394.93387 -1.215331e-08 -1.5289281e-08 -2.331606e-08 2.1454109e-09 -394.93387 0 Loop time of 0.761896 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.931542396 -394.933872537 -394.933872537 Force two-norm initial, final = 0.421657 3.65581e-11 Force max component initial, final = 0.397652 2.8022e-11 Final line search alpha, max atom move = 1 2.8022e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64009 | 0.64009 | 0.64009 | 0.0 | 84.01 Neigh | 0.038976 | 0.038976 | 0.038976 | 0.0 | 5.12 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 2.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.06006 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 Neighbor list builds = 78 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 : 555650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555650 -394.98249 -394.98249 -111.51294 6.5777382 57.515452 -398.63202 -394.98249 0 555700 -394.9854 -394.9854 -12.718457 -0.54767833 -29.887633 -7.72006 -394.9854 0 555800 -394.9855 -394.9855 -5.0065987 -9.885213 -1.971492 -3.1630911 -394.9855 0 555900 -394.98551 -394.98551 0.31171063 0.11565411 1.0295892 -0.21011147 -394.98551 0 556000 -394.98551 -394.98551 -0.40174944 -0.22766123 -0.57780522 -0.39978188 -394.98551 0 556100 -394.98551 -394.98551 -0.018476753 -0.055396813 -0.026984314 0.026950868 -394.98551 0 556200 -394.98551 -394.98551 -0.010506162 0.00015687746 -0.023148038 -0.0085273252 -394.98551 0 556300 -394.98551 -394.98551 -0.01357626 -0.048698774 -0.079372666 0.087342661 -394.98551 0 556400 -394.98551 -394.98551 -0.0012774406 -0.004351405 0.0047617058 -0.0042426227 -394.98551 0 556500 -394.98551 -394.98551 -6.389459e-05 -0.00015298282 -8.3848338e-06 -3.0316114e-05 -394.98551 0 556600 -394.98551 -394.98551 1.0102072e-07 1.8717285e-07 1.7187959e-07 -5.5990289e-08 -394.98551 0 556641 -394.98551 -394.98551 1.6582342e-08 -1.8726307e-08 2.1639722e-08 4.683361e-08 -394.98551 0 Loop time of 1.1618 on 1 procs for 991 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982493505 -394.985512896 -394.985512896 Force two-norm initial, final = 0.502771 6.66822e-11 Force max component initial, final = 0.479158 5.63073e-11 Final line search alpha, max atom move = 1 5.63073e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97194 | 0.97194 | 0.97194 | 0.0 | 83.66 Neigh | 0.062173 | 0.062173 | 0.062173 | 0.0 | 5.35 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 2.93 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.08 Other | | 0.09245 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 205.914 Neighbor list builds = 122 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556641 -395.03659 -395.03659 -36.082904 136.42705 53.528746 -298.20451 -395.03659 0 556700 -395.03805 -395.03805 2.6681951 10.456614 -5.9864191 3.53439 -395.03805 0 556800 -395.03808 -395.03808 2.0170601 1.5341215 0.3527705 4.1642883 -395.03808 0 556900 -395.03809 -395.03809 0.26575192 0.43678319 -0.034639062 0.39511162 -395.03809 0 557000 -395.03809 -395.03809 -0.1397635 -0.13570276 -0.062728449 -0.22085929 -395.03809 0 557100 -395.03809 -395.03809 -0.046306809 -0.04250725 -0.0056492624 -0.090763915 -395.03809 0 557200 -395.03809 -395.03809 -0.13351705 -0.15839199 -0.21398135 -0.028177812 -395.03809 0 557297 -395.03809 -395.03809 0.010510757 0.031983807 -0.0052185842 0.0047670472 -395.03809 0 Loop time of 0.780521 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036587826 -395.038085824 -395.038085824 Force two-norm initial, final = 0.411607 6.94686e-05 Force max component initial, final = 0.358339 3.84192e-05 Final line search alpha, max atom move = 1 3.84192e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65393 | 0.65393 | 0.65393 | 0.0 | 83.78 Neigh | 0.040354 | 0.040354 | 0.040354 | 0.0 | 5.17 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.06266 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557297 -395.08198 -395.08198 21.676834 223.16553 39.151314 -197.28635 -395.08198 0 557300 -395.0821 -395.0821 5.7239905 49.136484 86.936393 -118.90091 -395.0821 0 557400 -395.08264 -395.08264 3.9115917 3.6404368 4.0943898 3.9999485 -395.08264 0 557500 -395.08265 -395.08265 -0.22062093 -0.14094902 -0.20391656 -0.3169972 -395.08265 0 557600 -395.08265 -395.08265 0.0040500198 -0.14301461 0.067435589 0.08772908 -395.08265 0 557700 -395.08265 -395.08265 -5.2884449e-07 0.00021161622 5.2791859e-05 -0.00026599461 -395.08265 0 557800 -395.08265 -395.08265 2.6762766e-10 2.7949462e-09 6.7087334e-11 -2.0591505e-09 -395.08265 0 557826 -395.08265 -395.08265 5.4158601e-09 2.6556846e-09 1.0009664e-08 3.5822319e-09 -395.08265 0 Loop time of 0.637995 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 = -395.081979617 -395.082645811 -395.082645811 Force two-norm initial, final = 0.366598 1.33553e-11 Force max component initial, final = 0.268137 1.2027e-11 Final line search alpha, max atom move = 1 1.2027e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53935 | 0.53935 | 0.53935 | 0.0 | 84.54 Neigh | 0.027356 | 0.027356 | 0.027356 | 0.0 | 4.29 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.90 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.08 Other | | 0.05217 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 Neighbor list builds = 46 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 : 557826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557826 -395.11665 -395.11665 -2.4706666 141.82173 25.093717 -174.32744 -395.11665 0 557900 -395.11716 -395.11716 -16.089378 -24.308201 -12.767336 -11.192596 -395.11716 0 558000 -395.11717 -395.11717 -0.023571699 -0.026417519 -0.03694839 -0.0073491867 -395.11717 0 558100 -395.11717 -395.11717 0.0044590635 0.011198195 0.0069383354 -0.0047593403 -395.11717 0 558200 -395.11717 -395.11717 -0.0009312685 0.0043463312 0.006757365 -0.013897502 -395.11717 0 558218 -395.11717 -395.11717 3.6813433e-05 -0.00036170219 0.00041330105 5.8841433e-05 -395.11717 0 Loop time of 0.505731 on 1 procs for 392 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116649637 -395.117172355 -395.117172355 Force two-norm initial, final = 0.277116 1.29642e-06 Force max component initial, final = 0.209454 4.96561e-07 Final line search alpha, max atom move = 1 4.96561e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42748 | 0.42748 | 0.42748 | 0.0 | 84.53 Neigh | 0.027117 | 0.027117 | 0.027117 | 0.0 | 5.36 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.71 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.03694 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24007 ave 24007 max 24007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24007 Ave neighs/atom = 206.957 Neighbor list builds = 46 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 : 558218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558218 -395.14453 -395.14453 -30.882334 35.317284 26.98554 -154.94982 -395.14453 0 558300 -395.14491 -395.14491 7.891217 5.5715207 10.841874 7.2602564 -395.14491 0 558400 -395.14492 -395.14492 0.005881865 0.057258897 0.048646481 -0.088259783 -395.14492 0 558500 -395.14492 -395.14492 -0.038854045 -0.025997494 -0.026850704 -0.063713936 -395.14492 0 558600 -395.14492 -395.14492 -0.058915577 -0.19892486 0.016138088 0.0060400382 -395.14492 0 558681 -395.14492 -395.14492 0.0011268503 0.0019355366 0.00078980762 0.00065520683 -395.14492 0 Loop time of 0.48832 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14452657 -395.144920369 -395.144920369 Force two-norm initial, final = 0.199025 2.73491e-06 Force max component initial, final = 0.186162 2.32499e-06 Final line search alpha, max atom move = 1 2.32499e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 85.08 Neigh | 0.021029 | 0.021029 | 0.021029 | 0.0 | 4.31 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 2.86 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.09 Other | | 0.03735 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 Neighbor list builds = 46 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 : 558681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558681 -395.1682 -395.1682 -48.156358 -62.867078 32.066611 -113.66861 -395.1682 0 558700 -395.16834 -395.16834 1.9699902 -35.669803 14.916033 26.663741 -395.16834 0 558800 -395.16838 -395.16838 6.1167547 8.4373483 4.250932 5.6619836 -395.16838 0 558900 -395.16838 -395.16838 0.37153852 0.81724699 0.15592942 0.14143915 -395.16838 0 559000 -395.16838 -395.16838 -0.20610352 -0.072867265 -0.40124137 -0.14420193 -395.16838 0 559100 -395.16838 -395.16838 -0.029398498 -0.029962404 -0.025686523 -0.032546567 -395.16838 0 559200 -395.16838 -395.16838 -1.4368644e-05 -3.4617015e-05 -1.8610593e-05 1.0121676e-05 -395.16838 0 559300 -395.16838 -395.16838 -4.1296121e-07 9.734923e-06 3.0699795e-06 -1.4043786e-05 -395.16838 0 559400 -395.16838 -395.16838 -1.6302405e-08 1.14365e-08 7.5205705e-09 -6.7864286e-08 -395.16838 0 559412 -395.16838 -395.16838 -3.0937751e-08 -2.3108901e-08 1.4976338e-07 -2.1946773e-07 -395.16838 0 Loop time of 0.751653 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.168202954 -395.168377817 -395.168377817 Force two-norm initial, final = 0.163339 3.28686e-10 Force max component initial, final = 0.136552 2.63659e-10 Final line search alpha, max atom move = 1 2.63659e-10 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64909 | 0.64909 | 0.64909 | 0.0 | 86.36 Neigh | 0.023147 | 0.023147 | 0.023147 | 0.0 | 3.08 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Other | | 0.05777 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 52 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 : 559412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559412 -395.18595 -395.18595 -54.930657 -150.70911 38.286322 -52.369188 -395.18595 0 559500 -395.18599 -395.18599 0.14842156 0.16258743 0.16589011 0.11678714 -395.18599 0 559600 -395.18599 -395.18599 0.28029666 0.58441559 0.050857136 0.20561726 -395.18599 0 559700 -395.18599 -395.18599 -0.0013516845 -0.010505314 0.0018417095 0.0046085513 -395.18599 0 559800 -395.18599 -395.18599 5.2020295e-06 -4.2040545e-05 1.4548392e-05 4.3098242e-05 -395.18599 0 559900 -395.18599 -395.18599 2.6035122e-08 3.1996626e-07 -2.1535253e-07 -2.650836e-08 -395.18599 0 559999 -395.18599 -395.18599 1.9473517e-09 2.5139548e-09 7.1325825e-10 2.614842e-09 -395.18599 0 Loop time of 0.589241 on 1 procs for 587 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185947572 -395.185987706 -395.185987706 Force two-norm initial, final = 0.197316 4.7816e-12 Force max component initial, final = 0.181033 3.14079e-12 Final line search alpha, max atom move = 1 3.14079e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52503 | 0.52503 | 0.52503 | 0.0 | 89.10 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.31 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.08 Other | | 0.0462 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 559999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559999 -395.19287 -395.19287 -46.763223 -203.83706 47.367877 16.179512 -395.19287 0 560000 -395.1929 -395.1929 70.697299 15.417283 107.27552 89.399098 -395.1929 0 560100 -395.19297 -395.19297 -0.044736883 -0.40365831 0.070808868 0.19863879 -395.19297 0 560200 -395.19297 -395.19297 -0.17748002 -0.17193893 -0.24081142 -0.11968972 -395.19297 0 560300 -395.19297 -395.19297 -0.021202039 -0.1852028 0.10863261 0.012964069 -395.19297 0 560400 -395.19297 -395.19297 0.017476755 0.031622377 -0.059959487 0.080767374 -395.19297 0 560499 -395.19297 -395.19297 -0.00030374563 -0.00019550747 -0.00029621904 -0.00041951037 -395.19297 0 Loop time of 0.50806 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192868471 -395.192972575 -395.192972575 Force two-norm initial, final = 0.253558 7.9174e-07 Force max component initial, final = 0.244832 5.03819e-07 Final line search alpha, max atom move = 1 5.03819e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44798 | 0.44798 | 0.44798 | 0.0 | 88.17 Neigh | 0.0062928 | 0.0062928 | 0.0062928 | 0.0 | 1.24 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 2.70 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.03954 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 560499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560499 -395.184 -395.184 -5.8097485 -158.71485 45.609625 95.675978 -395.184 0 560500 -395.18404 -395.18404 17.23866 13.751245 26.143997 11.820739 -395.18404 0 560600 -395.1843 -395.1843 -0.93370003 -0.22407382 -1.6069579 -0.97006838 -395.1843 0 560700 -395.18431 -395.18431 -0.65340065 -0.80274869 -0.48566979 -0.67178347 -395.18431 0 560800 -395.18431 -395.18431 -0.84694582 -1.2481316 -0.81136076 -0.48134507 -395.18431 0 560900 -395.18431 -395.18431 0.02358868 -0.018819656 0.28012229 -0.1905366 -395.18431 0 561000 -395.18431 -395.18431 -0.027590795 -0.0082367738 0.00025189833 -0.074787509 -395.18431 0 561100 -395.18431 -395.18431 0.011392592 0.0082827479 0.019706586 0.0061884423 -395.18431 0 561200 -395.18431 -395.18431 -6.1962095e-05 -0.0003970315 0.00056728792 -0.0003561427 -395.18431 0 561300 -395.18431 -395.18431 -1.6763091e-05 -7.785886e-05 -5.098351e-05 7.8553096e-05 -395.18431 0 561400 -395.18431 -395.18431 -1.9414715e-09 -3.8187612e-09 -2.1329295e-09 1.2727613e-10 -395.18431 0 561403 -395.18431 -395.18431 3.7870054e-09 1.9635524e-08 -1.4198833e-08 5.9243254e-09 -395.18431 0 Loop time of 0.918821 on 1 procs for 904 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.183996803 -395.184306001 -395.184306001 Force two-norm initial, final = 0.23555 3.367e-11 Force max component initial, final = 0.190625 2.35895e-11 Final line search alpha, max atom move = 1 2.35895e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81074 | 0.81074 | 0.81074 | 0.0 | 88.24 Neigh | 0.0094342 | 0.0094342 | 0.0094342 | 0.0 | 1.03 Comm | 0.024798 | 0.024798 | 0.024798 | 0.0 | 2.70 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.08 Other | | 0.0729 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 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 : 561403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561403 -395.15883 -395.15883 41.941148 -64.509363 15.536618 174.79619 -395.15883 0 561500 -395.15944 -395.15944 3.3390735 8.461661 -1.5975115 3.1530711 -395.15944 0 561600 -395.15944 -395.15944 -1.5819794 -0.9533797 -2.2711535 -1.5214051 -395.15944 0 561700 -395.15944 -395.15944 -9.2874937e-05 -0.017849427 0.041628427 -0.024057625 -395.15944 0 561800 -395.15944 -395.15944 -0.0064732669 -0.060401029 0.23044212 -0.18946089 -395.15944 0 561900 -395.15944 -395.15944 0.0028881748 0.0050813772 -0.0015890102 0.0051721574 -395.15944 0 562000 -395.15944 -395.15944 2.4784911e-06 3.1674894e-06 2.4046606e-06 1.8633232e-06 -395.15944 0 562100 -395.15944 -395.15944 3.5261592e-09 7.3324457e-09 -1.7407575e-09 4.9867893e-09 -395.15944 0 562200 -395.15944 -395.15944 -1.0718902e-09 -1.0245879e-09 -6.6393858e-09 4.4483032e-09 -395.15944 0 562284 -395.15944 -395.15944 -1.0481244e-10 1.0620885e-09 -3.432029e-10 -1.0333229e-09 -395.15944 0 Loop time of 0.897255 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158832073 -395.159444215 -395.159444215 Force two-norm initial, final = 0.237566 2.15946e-12 Force max component initial, final = 0.20994 1.27589e-12 Final line search alpha, max atom move = 1 1.27589e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78496 | 0.78496 | 0.78496 | 0.0 | 87.48 Neigh | 0.017048 | 0.017048 | 0.017048 | 0.0 | 1.90 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 2.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.08 Other | | 0.06988 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 562284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562284 -395.12096 -395.12096 74.689921 -8.9914674 -27.662792 260.72402 -395.12096 0 562300 -395.12194 -395.12194 79.464556 32.526464 60.423334 145.44387 -395.12194 0 562400 -395.12213 -395.12213 -0.55224021 -0.12341631 -0.71470567 -0.81859863 -395.12213 0 562500 -395.12213 -395.12213 -0.96011658 -0.90322565 -0.7918544 -1.1852697 -395.12213 0 562600 -395.12213 -395.12213 -0.87516262 -1.2590323 -0.035388185 -1.3310674 -395.12213 0 562700 -395.12213 -395.12213 0.18769104 0.026634491 0.54139128 -0.0049526336 -395.12213 0 562800 -395.12213 -395.12213 -0.043986015 -0.29629364 -0.097015659 0.26135126 -395.12213 0 562900 -395.12213 -395.12213 -0.09158045 0.026506275 -0.074466377 -0.22678125 -395.12213 0 563000 -395.12213 -395.12213 0.0032002939 -0.019583619 -0.012898262 0.042082762 -395.12213 0 563100 -395.12213 -395.12213 -1.8895341e-05 4.107276e-05 0.00050396472 -0.00060172351 -395.12213 0 563200 -395.12213 -395.12213 0.00024199641 0.00017848053 0.00055440647 -6.8977589e-06 -395.12213 0 563203 -395.12213 -395.12213 -2.2553494e-05 0.0005929105 -0.00021935615 -0.00044121483 -395.12213 0 Loop time of 0.933501 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120960458 -395.122130043 -395.122130043 Force two-norm initial, final = 0.331172 9.33518e-07 Force max component initial, final = 0.313163 7.12292e-07 Final line search alpha, max atom move = 1 7.12292e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80979 | 0.80979 | 0.80979 | 0.0 | 86.75 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 2.68 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 2.75 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.07202 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563203 -395.07769 -395.07769 110.01631 48.236267 -65.373802 347.18646 -395.07769 0 563300 -395.07956 -395.07956 -0.84306158 -3.2960348 -2.9135429 3.680393 -395.07956 0 563400 -395.07958 -395.07958 1.3690948 1.6692481 0.92484508 1.5131912 -395.07958 0 563500 -395.07958 -395.07958 0.0083707441 -0.0038719263 0.014412032 0.014572127 -395.07958 0 563600 -395.07958 -395.07958 3.6399974e-05 0.00018741195 -0.00012675512 4.8543089e-05 -395.07958 0 563700 -395.07958 -395.07958 2.9831182e-08 2.047336e-07 -6.2118377e-08 -5.3121682e-08 -395.07958 0 563709 -395.07958 -395.07958 -2.7449213e-08 -3.9874113e-08 1.0919872e-08 -5.3393398e-08 -395.07958 0 Loop time of 0.573955 on 1 procs for 506 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07768559 -395.079584465 -395.079584465 Force two-norm initial, final = 0.446272 8.50787e-11 Force max component initial, final = 0.417062 6.41286e-11 Final line search alpha, max atom move = 1 6.41286e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46688 | 0.46688 | 0.46688 | 0.0 | 81.34 Neigh | 0.046722 | 0.046722 | 0.046722 | 0.0 | 8.14 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 3.03 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.07 Other | | 0.04247 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 100 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 : 563709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563709 -395.03451 -395.03451 80.296887 43.5242 -93.380455 290.74692 -395.03451 0 563800 -395.03572 -395.03572 -0.099156688 -0.014186322 1.4131303 -1.696414 -395.03572 0 563900 -395.03573 -395.03573 0.24285487 -0.017563636 0.20360756 0.5425207 -395.03573 0 564000 -395.03573 -395.03573 -0.079924267 0.06680851 0.16429923 -0.47088054 -395.03573 0 564100 -395.03573 -395.03573 0.12320786 0.11125696 0.16430387 0.094062732 -395.03573 0 564200 -395.03573 -395.03573 0.18141324 0.25770512 0.039277975 0.24725663 -395.03573 0 564300 -395.03573 -395.03573 0.037594517 0.035598096 0.040213317 0.036972137 -395.03573 0 564400 -395.03573 -395.03573 0.04744691 0.020610391 0.11515907 0.0065712717 -395.03573 0 564500 -395.03573 -395.03573 -0.01154405 -0.013402531 -0.0091198412 -0.012109777 -395.03573 0 564600 -395.03573 -395.03573 -3.0151845e-07 2.630148e-06 -1.4383618e-05 1.0848915e-05 -395.03573 0 564700 -395.03573 -395.03573 1.6870607e-06 -2.0527229e-07 1.6273081e-06 3.6391462e-06 -395.03573 0 564800 -395.03573 -395.03573 6.0988387e-08 6.1081412e-07 -3.7913477e-07 -4.8714191e-08 -395.03573 0 564815 -395.03573 -395.03573 -1.1143626e-08 -5.4692622e-08 5.1109647e-08 -2.9847901e-08 -395.03573 0 Loop time of 1.15512 on 1 procs for 1106 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034508712 -395.03572978 -395.03572978 Force two-norm initial, final = 0.38396 1.03114e-10 Force max component initial, final = 0.349323 6.57167e-11 Final line search alpha, max atom move = 1 6.57167e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 87.11 Neigh | 0.023483 | 0.023483 | 0.023483 | 0.0 | 2.03 Comm | 0.031793 | 0.031793 | 0.031793 | 0.0 | 2.75 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.09242 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 52 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 : 564815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564815 -394.99015 -394.99015 53.512281 28.792118 -95.203129 226.94786 -394.99015 0 564900 -394.99083 -394.99083 26.777311 19.980309 36.847955 23.503669 -394.99083 0 565000 -394.99084 -394.99084 0.16796691 0.07855448 -0.058259399 0.48360566 -394.99084 0 565100 -394.99084 -394.99084 -0.053480457 -0.082313521 -0.052877934 -0.025249915 -394.99084 0 565200 -394.99084 -394.99084 -0.0073889827 -0.029735851 0.0099501888 -0.0023812863 -394.99084 0 565300 -394.99084 -394.99084 -0.003189894 -0.0037405426 -0.0027743643 -0.0030547751 -394.99084 0 565400 -394.99084 -394.99084 -1.5974719e-07 -4.4934507e-07 1.3969619e-06 -1.4268584e-06 -394.99084 0 565500 -394.99084 -394.99084 -1.2421595e-07 -4.9106283e-08 -1.5554537e-07 -1.6799619e-07 -394.99084 0 565600 -394.99084 -394.99084 5.8546448e-09 1.8132275e-08 1.8619395e-08 -1.9187735e-08 -394.99084 0 565679 -394.99084 -394.99084 -9.3018878e-09 -6.9345519e-09 -9.0688803e-09 -1.1902231e-08 -394.99084 0 Loop time of 0.886375 on 1 procs for 864 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990152935 -394.990837702 -394.990837702 Force two-norm initial, final = 0.306527 2.10768e-11 Force max component initial, final = 0.272703 1.42997e-11 Final line search alpha, max atom move = 1 1.42997e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77117 | 0.77117 | 0.77117 | 0.0 | 87.00 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 2.18 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 2.78 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.07031 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23926 ave 23926 max 23926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23926 Ave neighs/atom = 206.259 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 : 565679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565679 -394.9474 -394.9474 60.310206 36.41016 -65.30125 209.82171 -394.9474 0 565700 -394.94786 -394.94786 -45.10765 -15.487866 -79.737161 -40.097924 -394.94786 0 565800 -394.94792 -394.94792 0.81837635 -0.013211088 0.88567948 1.5826607 -394.94792 0 565900 -394.94792 -394.94792 1.1500254 1.2012924 1.961174 0.28760987 -394.94792 0 566000 -394.94792 -394.94792 0.92136457 0.73908091 0.33646443 1.6885484 -394.94792 0 566100 -394.94792 -394.94792 -0.0070839033 -0.082690261 0.18170164 -0.12026309 -394.94792 0 566200 -394.94792 -394.94792 0.0055606345 -0.047780708 0.090859192 -0.02639658 -394.94792 0 566300 -394.94792 -394.94792 -0.089325189 -0.063769637 -0.052960141 -0.15124579 -394.94792 0 566400 -394.94792 -394.94792 -0.0027723895 0.0030372888 0.0083117093 -0.019666167 -394.94792 0 566500 -394.94792 -394.94792 3.3905327e-05 0.00050388108 -0.0014325527 0.0010303876 -394.94792 0 566600 -394.94792 -394.94792 5.8629366e-06 1.459713e-05 9.4795707e-07 2.0437225e-06 -394.94792 0 566700 -394.94792 -394.94792 4.2463207e-08 -4.9121185e-07 -7.3754601e-08 6.9235607e-07 -394.94792 0 566800 -394.94792 -394.94792 -1.2898738e-08 7.2023517e-08 -9.7197219e-08 -1.3522511e-08 -394.94792 0 566851 -394.94792 -394.94792 3.525339e-09 3.1812048e-09 3.2627028e-09 4.1321094e-09 -394.94792 0 Loop time of 1.22856 on 1 procs for 1172 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947397903 -394.947922112 -394.947922112 Force two-norm initial, final = 0.27435 7.6446e-12 Force max component initial, final = 0.252145 4.96506e-12 Final line search alpha, max atom move = 1 4.96506e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 87.07 Neigh | 0.024623 | 0.024623 | 0.024623 | 0.0 | 2.00 Comm | 0.03455 | 0.03455 | 0.03455 | 0.0 | 2.81 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.09 Other | | 0.09833 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 566851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566851 -394.91105 -394.91105 72.877866 44.703514 -31.857617 205.7877 -394.91105 0 566900 -394.91145 -394.91145 -3.1818204 -3.2386922 -3.1469401 -3.1598288 -394.91145 0 567000 -394.91147 -394.91147 -0.013381724 -0.066069827 0.029558074 -0.0036334183 -394.91147 0 567100 -394.91147 -394.91147 0.063165351 0.057931365 0.15725551 -0.025690824 -394.91147 0 567200 -394.91147 -394.91147 0.006358808 0.0047628929 0.000595812 0.013717719 -394.91147 0 567300 -394.91147 -394.91147 0.00015496114 0.00015813263 0.0001757142 0.0001310366 -394.91147 0 567400 -394.91147 -394.91147 -3.1675166e-06 -2.6005738e-06 -3.5639702e-06 -3.3380058e-06 -394.91147 0 567500 -394.91147 -394.91147 -1.7267048e-09 2.6489287e-09 -7.5038005e-10 -7.0786631e-09 -394.91147 0 567501 -394.91147 -394.91147 2.2418843e-09 2.7307714e-09 1.3982531e-09 2.5966285e-09 -394.91147 0 Loop time of 0.685897 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 = -394.911047559 -394.911474836 -394.911474836 Force two-norm initial, final = 0.26071 6.38543e-12 Force max component initial, final = 0.247322 3.28217e-12 Final line search alpha, max atom move = 1 3.28217e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58943 | 0.58943 | 0.58943 | 0.0 | 85.94 Neigh | 0.021347 | 0.021347 | 0.021347 | 0.0 | 3.11 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 2.85 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.05488 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 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 : 567501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567501 -394.88519 -394.88519 77.605026 45.020028 -6.2834998 194.07855 -394.88519 0 567600 -394.88548 -394.88548 11.174201 6.28348 14.793434 12.44569 -394.88548 0 567700 -394.88549 -394.88549 -0.089453734 0.83450922 -0.61051125 -0.49235917 -394.88549 0 567800 -394.88549 -394.88549 -0.10494862 -0.085835849 -0.13985465 -0.089155365 -394.88549 0 567859 -394.88549 -394.88549 -0.020925689 -0.025115732 -0.021667195 -0.01599414 -394.88549 0 Loop time of 0.388935 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885187256 -394.885488934 -394.885488934 Force two-norm initial, final = 0.242248 5.07211e-05 Force max component initial, final = 0.233278 3.01914e-05 Final line search alpha, max atom move = 1 3.01914e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32025 | 0.32025 | 0.32025 | 0.0 | 82.34 Neigh | 0.027481 | 0.027481 | 0.027481 | 0.0 | 7.07 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.99 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.08 Other | | 0.02921 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 60 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 : 567859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567859 -394.87238 -394.87238 72.091188 35.167633 16.402651 164.70328 -394.87238 0 567900 -394.87252 -394.87252 -1.4545486 -1.8685342 -2.0362823 -0.45882927 -394.87252 0 568000 -394.87254 -394.87254 0.48625745 0.276336 0.56259212 0.61984424 -394.87254 0 568100 -394.87254 -394.87254 0.05347102 -0.11244861 -0.20486805 0.47772972 -394.87254 0 568200 -394.87254 -394.87254 0.03030238 -0.029626411 0.14561567 -0.025082113 -394.87254 0 568300 -394.87254 -394.87254 -0.025043703 -0.028476063 -0.016384578 -0.030270468 -394.87254 0 568400 -394.87254 -394.87254 -2.5656368e-05 1.3700625e-05 -0.00042858054 0.00033791081 -394.87254 0 568500 -394.87254 -394.87254 -2.3264894e-06 -2.7122722e-06 3.1290961e-07 -4.5801055e-06 -394.87254 0 568593 -394.87254 -394.87254 -1.0457525e-08 -3.658398e-08 -7.9959306e-09 1.3207335e-08 -394.87254 0 Loop time of 0.766807 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872377736 -394.872538891 -394.872538891 Force two-norm initial, final = 0.204507 5.59267e-11 Force max component initial, final = 0.197996 4.39835e-11 Final line search alpha, max atom move = 1 4.39835e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65928 | 0.65928 | 0.65928 | 0.0 | 85.98 Neigh | 0.027628 | 0.027628 | 0.027628 | 0.0 | 3.60 Comm | 0.021337 | 0.021337 | 0.021337 | 0.0 | 2.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.08 Other | | 0.05782 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 60 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 : 568593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568593 -394.87317 -394.87317 52.072386 8.6631066 37.846655 109.7074 -394.87317 0 568600 -394.8732 -394.8732 -8.3817394 -5.0621941 -9.1341774 -10.948847 -394.8732 0 568700 -394.87323 -394.87323 1.0398531 0.88064168 0.68400973 1.5549078 -394.87323 0 568800 -394.87323 -394.87323 -0.28006135 -0.39760524 0.15119463 -0.59377342 -394.87323 0 568900 -394.87323 -394.87323 -0.2502847 -0.19974083 -0.50700038 -0.044112898 -394.87323 0 569000 -394.87323 -394.87323 0.061705137 0.047136673 0.086500123 0.051478616 -394.87323 0 569100 -394.87323 -394.87323 0.01936928 0.005918778 0.040632603 0.011556459 -394.87323 0 569119 -394.87323 -394.87323 -0.0040530872 -0.0059512487 -0.0023788043 -0.0038292086 -394.87323 0 Loop time of 0.532618 on 1 procs for 526 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87316614 -394.873233257 -394.873233257 Force two-norm initial, final = 0.141066 1.07682e-05 Force max component initial, final = 0.131898 7.15579e-06 Final line search alpha, max atom move = 1 7.15579e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46197 | 0.46197 | 0.46197 | 0.0 | 86.74 Neigh | 0.012802 | 0.012802 | 0.012802 | 0.0 | 2.40 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 2.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.08 Other | | 0.0423 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 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 : 569119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569119 -394.88617 -394.88617 24.600229 -25.660506 59.313955 40.147237 -394.88617 0 569200 -394.88626 -394.88626 -0.20293705 1.4651958 -0.74348835 -1.3305186 -394.88626 0 569300 -394.88626 -394.88626 0.11170719 0.62192202 -0.36248543 0.075684973 -394.88626 0 569400 -394.88626 -394.88626 -0.032763849 0.0054834852 0.74264398 -0.84641901 -394.88626 0 569500 -394.88627 -394.88627 -0.061300034 -0.07177075 -0.081703125 -0.030426227 -394.88627 0 569600 -394.88627 -394.88627 -0.028383441 -0.033841438 -0.037926616 -0.013382268 -394.88627 0 569700 -394.88627 -394.88627 -0.12496061 -0.2124822 -0.11525617 -0.047143468 -394.88627 0 569800 -394.88627 -394.88627 -0.013150193 0.0072777282 -0.0071529388 -0.03957537 -394.88627 0 569900 -394.88627 -394.88627 0.00029473158 -0.0022369642 0.00087797023 0.0022431887 -394.88627 0 570000 -394.88627 -394.88627 0.00011470003 2.6644112e-05 0.00012680665 0.00019064932 -394.88627 0 570100 -394.88627 -394.88627 6.3797525e-07 1.2931621e-06 -2.0530804e-06 2.673844e-06 -394.88627 0 570200 -394.88627 -394.88627 -1.219082e-07 6.270704e-08 -1.4810995e-07 -2.8032167e-07 -394.88627 0 570300 -394.88627 -394.88627 -9.4589128e-10 -2.5246172e-09 -3.3563692e-11 -2.7949291e-10 -394.88627 0 570362 -394.88627 -394.88627 1.8123622e-09 2.8639169e-09 4.0725289e-10 2.1659168e-09 -394.88627 0 Loop time of 1.23849 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.886173589 -394.886265052 -394.886265052 Force two-norm initial, final = 0.0969372 4.60469e-12 Force max component initial, final = 0.0713164 3.44379e-12 Final line search alpha, max atom move = 1 3.44379e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 88.56 Neigh | 0.0063593 | 0.0063593 | 0.0063593 | 0.0 | 0.51 Comm | 0.03359 | 0.03359 | 0.03359 | 0.0 | 2.71 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.09 Other | | 0.1004 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570362 -394.90874 -394.90874 4.1913568 -47.552922 84.651098 -24.524106 -394.90874 0 570400 -394.90895 -394.90895 -0.74645557 -0.044618843 0.34643427 -2.5411821 -394.90895 0 570500 -394.90895 -394.90895 -0.50042339 -0.3275079 -0.63675268 -0.5370096 -394.90895 0 570600 -394.90895 -394.90895 -0.39032571 -0.22781082 -0.70367662 -0.2394897 -394.90895 0 570700 -394.90895 -394.90895 -0.15503138 -0.15103408 -0.17906126 -0.13499881 -394.90895 0 570800 -394.90895 -394.90895 -0.063278282 -0.12236428 -0.049009021 -0.018461543 -394.90895 0 570900 -394.90895 -394.90895 -0.10056339 -0.092167464 -0.13753836 -0.071984346 -394.90895 0 571000 -394.90895 -394.90895 -0.031834118 -0.033006675 -0.055646452 -0.0068492273 -394.90895 0 571041 -394.90895 -394.90895 0.08747277 0.15171359 0.048520994 0.062183728 -394.90895 0 Loop time of 0.686512 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908736238 -394.90895106 -394.90895106 Force two-norm initial, final = 0.129067 0.000228213 Force max component initial, final = 0.101782 0.000182431 Final line search alpha, max atom move = 1 0.000182431 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59773 | 0.59773 | 0.59773 | 0.0 | 87.07 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 1.95 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 2.81 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.05536 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 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 : 571041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571041 -394.9374 -394.9374 -4.6889151 -47.523647 114.48398 -81.027076 -394.9374 0 571100 -394.93778 -394.93778 -5.5739975 -1.3063739 -13.788859 -1.6267594 -394.93778 0 571200 -394.93778 -394.93778 -3.9452401 -3.0312072 -4.2617996 -4.5427134 -394.93778 0 571300 -394.93779 -394.93779 0.025305693 0.029540922 0.024010565 0.022365591 -394.93779 0 571400 -394.93779 -394.93779 0.00019655962 0.014258389 0.0013581934 -0.015026903 -394.93779 0 571460 -394.93779 -394.93779 -2.7820958e-05 0.00093642757 -0.00043283912 -0.00058705133 -394.93779 0 Loop time of 0.440302 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.937398344 -394.93778519 -394.93778519 Force two-norm initial, final = 0.187199 2.65608e-06 Force max component initial, final = 0.137648 1.12597e-06 Final line search alpha, max atom move = 1 1.12597e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37573 | 0.37573 | 0.37573 | 0.0 | 85.33 Neigh | 0.015832 | 0.015832 | 0.015832 | 0.0 | 3.60 Comm | 0.012786 | 0.012786 | 0.012786 | 0.0 | 2.90 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.09 Other | | 0.0355 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 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 : 571460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571460 -394.96905 -394.96905 -28.191865 -48.444386 119.71971 -155.85091 -394.96905 0 571500 -394.96977 -394.96977 -15.438433 -7.2180411 12.628707 -51.725966 -394.96977 0 571600 -394.96982 -394.96982 -1.5072986 -1.7847574 -2.6142239 -0.1229145 -394.96982 0 571700 -394.96982 -394.96982 -0.81868995 -0.20365111 -0.99115457 -1.2612642 -394.96982 0 571800 -394.96982 -394.96982 -0.80354881 -0.26306446 -1.0504516 -1.0971304 -394.96982 0 571900 -394.96982 -394.96982 -0.099542509 -0.92052019 -0.12475743 0.74665009 -394.96982 0 572000 -394.96982 -394.96982 -0.065495368 -0.077687526 -0.052407576 -0.066391003 -394.96982 0 572100 -394.96982 -394.96982 0.00020372971 0.00018825834 0.001591804 -0.0011688732 -394.96982 0 572200 -394.96982 -394.96982 0.00049278497 0.0053279657 -0.0054760121 0.0016264013 -394.96982 0 572300 -394.96982 -394.96982 -8.2865034e-07 -6.6110637e-07 -1.1469549e-06 -6.7788979e-07 -394.96982 0 572400 -394.96982 -394.96982 -1.4384819e-08 6.6604197e-09 4.8494366e-08 -9.8309244e-08 -394.96982 0 572454 -394.96982 -394.96982 1.6486464e-08 3.6793073e-08 -5.759855e-09 1.8426175e-08 -394.96982 0 Loop time of 1.01718 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.969049247 -394.969822584 -394.969822584 Force two-norm initial, final = 0.254576 5.12678e-11 Force max component initial, final = 0.187376 4.42345e-11 Final line search alpha, max atom move = 1 4.42345e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88006 | 0.88006 | 0.88006 | 0.0 | 86.52 Neigh | 0.024893 | 0.024893 | 0.024893 | 0.0 | 2.45 Comm | 0.02891 | 0.02891 | 0.02891 | 0.0 | 2.84 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.09 Other | | 0.08224 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23852 ave 23852 max 23852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23852 Ave neighs/atom = 205.621 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572454 -395.00311 -395.00311 -83.348683 -66.515858 89.67286 -273.20305 -395.00311 0 572500 -395.00484 -395.00484 -7.9541785 3.223659 -17.085141 -10.001053 -395.00484 0 572600 -395.00493 -395.00493 -4.5335611 -11.831285 -0.30232773 -1.4670705 -395.00493 0 572700 -395.00493 -395.00493 0.77510571 0.73654219 1.554127 0.034647939 -395.00493 0 572800 -395.00493 -395.00493 0.41938046 0.3405748 0.8204312 0.097135377 -395.00493 0 572900 -395.00493 -395.00493 0.2310972 -0.010679804 0.50777287 0.19619854 -395.00493 0 573000 -395.00493 -395.00493 0.13232251 0.27132202 -0.018197431 0.14384296 -395.00493 0 573100 -395.00493 -395.00493 0.16928357 0.07557341 0.27620642 0.15607089 -395.00493 0 573200 -395.00493 -395.00493 -0.63142125 -0.82169406 -0.70873563 -0.36383405 -395.00493 0 573300 -395.00493 -395.00493 0.085632559 -0.030477291 0.18748961 0.09988536 -395.00493 0 573400 -395.00493 -395.00493 0.028015958 0.10480058 0.00069280734 -0.021445517 -395.00493 0 573500 -395.00493 -395.00493 -0.068883251 -0.062913774 -0.047359441 -0.096376538 -395.00493 0 573600 -395.00493 -395.00493 -1.0415871e-05 -8.737936e-05 0.00022867972 -0.00017254797 -395.00493 0 573700 -395.00493 -395.00493 3.8874483e-06 1.5237112e-05 -2.1670164e-06 -1.4077506e-06 -395.00493 0 573800 -395.00493 -395.00493 -1.8700755e-07 -1.9696317e-07 -1.1870547e-07 -2.4535399e-07 -395.00493 0 573900 -395.00493 -395.00493 2.7777395e-08 2.3802694e-08 3.3674489e-08 2.5855003e-08 -395.00493 0 573993 -395.00493 -395.00493 -1.1981522e-10 1.9231707e-09 -8.3756475e-10 -1.4450516e-09 -395.00493 0 Loop time of 1.56849 on 1 procs for 1539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0031087 -395.004929479 -395.004929479 Force two-norm initial, final = 0.370363 4.10273e-12 Force max component initial, final = 0.32843 2.31152e-12 Final line search alpha, max atom move = 1 2.31152e-12 Iterations, force evaluations = 1539 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.361 | 1.361 | 1.361 | 0.0 | 86.77 Neigh | 0.032778 | 0.032778 | 0.032778 | 0.0 | 2.09 Comm | 0.044774 | 0.044774 | 0.044774 | 0.0 | 2.85 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.09 Other | | 0.1283 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 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 : 573993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573993 -395.04057 -395.04057 -99.484783 -36.463932 38.664617 -300.65503 -395.04057 0 574000 -395.04176 -395.04176 -30.654228 -38.429696 -29.686465 -23.846521 -395.04176 0 574100 -395.04234 -395.04234 2.7035672 3.3179662 3.2942306 1.4985048 -395.04234 0 574200 -395.04235 -395.04235 1.4378494 0.76275547 1.5251383 2.0256544 -395.04235 0 574300 -395.04235 -395.04235 -0.02373554 -0.017526677 -0.024081546 -0.029598395 -395.04235 0 574400 -395.04235 -395.04235 -0.00014851244 -0.00017346536 -6.2268845e-05 -0.00020980311 -395.04235 0 574500 -395.04235 -395.04235 3.2108366e-05 3.5088585e-05 2.3311081e-05 3.7925433e-05 -395.04235 0 574600 -395.04235 -395.04235 3.104105e-07 1.7402452e-07 4.7082805e-07 2.8637894e-07 -395.04235 0 574700 -395.04235 -395.04235 3.2166619e-08 6.8480886e-09 5.3412353e-08 3.6239414e-08 -395.04235 0 574799 -395.04235 -395.04235 3.4363484e-09 -1.5273266e-09 8.9917473e-09 2.8446245e-09 -395.04235 0 Loop time of 0.820499 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.040571791 -395.04234634 -395.04234634 Force two-norm initial, final = 0.382624 1.2394e-11 Force max component initial, final = 0.361347 1.0803e-11 Final line search alpha, max atom move = 1 1.0803e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70597 | 0.70597 | 0.70597 | 0.0 | 86.04 Neigh | 0.02383 | 0.02383 | 0.02383 | 0.0 | 2.90 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.09 Other | | 0.06589 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 50 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 : 574799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574799 -395.07408 -395.07408 -62.509383 46.423953 -12.03488 -221.91722 -395.07408 0 574800 -395.07411 -395.07411 78.751658 120.31691 94.344439 21.593629 -395.07411 0 574900 -395.07494 -395.07494 1.857667 8.0467704 -5.0815795 2.6078102 -395.07494 0 575000 -395.07494 -395.07494 -0.63631696 -0.2578066 -0.92195599 -0.72918829 -395.07494 0 575100 -395.07494 -395.07494 -0.1139708 -0.10397082 -0.063206411 -0.17473517 -395.07494 0 575200 -395.07494 -395.07494 -0.088758849 -0.088672255 -0.090164874 -0.087439417 -395.07494 0 575300 -395.07494 -395.07494 0.013811913 0.033947957 -0.052550374 0.060038157 -395.07494 0 575400 -395.07494 -395.07494 0.025175789 0.060446993 0.0059772689 0.009103106 -395.07494 0 575500 -395.07494 -395.07494 0.003118648 0.025136261 0.015614299 -0.031394616 -395.07494 0 575600 -395.07494 -395.07494 -0.00014915552 -0.0034345179 0.0004563205 0.0025307309 -395.07494 0 575700 -395.07494 -395.07494 4.958845e-06 3.7618632e-06 5.3371558e-06 5.777516e-06 -395.07494 0 575800 -395.07494 -395.07494 2.398084e-07 3.2667801e-07 3.5160924e-08 3.5758628e-07 -395.07494 0 575900 -395.07494 -395.07494 -9.1166273e-09 -9.5935551e-09 2.6683806e-08 -4.4440133e-08 -395.07494 0 575954 -395.07494 -395.07494 -3.0503597e-09 -4.4732771e-09 -4.2495695e-09 -4.2823234e-10 -395.07494 0 Loop time of 1.20266 on 1 procs for 1155 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 = -395.074076349 -395.07494177 -395.07494177 Force two-norm initial, final = 0.283283 8.02862e-12 Force max component initial, final = 0.266654 5.37344e-12 Final line search alpha, max atom move = 1 5.37344e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 86.22 Neigh | 0.03112 | 0.03112 | 0.03112 | 0.0 | 2.59 Comm | 0.03448 | 0.03448 | 0.03448 | 0.0 | 2.87 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.09 Other | | 0.0988 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 68 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 : 575954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575954 -395.09691 -395.09691 -14.472208 158.66337 -47.177848 -154.90214 -395.09691 0 576000 -395.09732 -395.09732 -32.51601 -39.285343 -36.208569 -22.054119 -395.09732 0 576100 -395.09734 -395.09734 -0.706933 -1.3330124 0.19945036 -0.98723694 -395.09734 0 576200 -395.09734 -395.09734 -0.097095139 -0.62000131 -0.34596617 0.67468206 -395.09734 0 576300 -395.09734 -395.09734 -0.30592145 -0.39834303 -0.2828829 -0.23653843 -395.09734 0 576400 -395.09734 -395.09734 0.20374787 0.39345825 0.13225994 0.085525414 -395.09734 0 576500 -395.09734 -395.09734 0.0070091565 0.016458077 0.014740995 -0.010171602 -395.09734 0 576600 -395.09734 -395.09734 0.0085775581 0.0092067305 0.0096459948 0.0068799491 -395.09734 0 576700 -395.09734 -395.09734 -0.0061572829 -0.0071734438 -0.0049638109 -0.006334594 -395.09734 0 576702 -395.09734 -395.09734 -0.00013272424 0.0036931474 -0.0037685352 -0.00032278494 -395.09734 0 Loop time of 0.738987 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096910571 -395.097344221 -395.097344221 Force two-norm initial, final = 0.276754 6.97057e-06 Force max component initial, final = 0.190621 4.5278e-06 Final line search alpha, max atom move = 1 4.5278e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63998 | 0.63998 | 0.63998 | 0.0 | 86.60 Neigh | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.38 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.09 Other | | 0.05946 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 576702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576702 -395.10833 -395.10833 28.687193 232.38308 -53.691175 -92.630323 -395.10833 0 576800 -395.10851 -395.10851 -1.9470025 -1.1846451 -3.3670695 -1.2892929 -395.10851 0 576900 -395.10852 -395.10852 0.36749668 0.38481578 0.36246992 0.35520433 -395.10852 0 577000 -395.10852 -395.10852 -0.0021133217 -0.001166578 -0.0030691556 -0.0021042316 -395.10852 0 577100 -395.10852 -395.10852 -6.6798956e-06 8.0374564e-05 6.4004537e-05 -0.00016441879 -395.10852 0 577200 -395.10852 -395.10852 -1.2556536e-09 -1.3708497e-08 9.8604227e-09 8.1113274e-11 -395.10852 0 577300 -395.10852 -395.10852 3.0120619e-09 7.9425939e-09 -3.7941686e-10 1.4730087e-09 -395.10852 0 577369 -395.10852 -395.10852 -5.5006925e-10 -7.4291106e-10 -1.7236587e-10 -7.3493083e-10 -395.10852 0 Loop time of 0.663181 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108330736 -395.10851523 -395.10851523 Force two-norm initial, final = 0.308324 1.76501e-12 Force max component initial, final = 0.279169 8.92162e-13 Final line search alpha, max atom move = 1 8.92162e-13 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57385 | 0.57385 | 0.57385 | 0.0 | 86.53 Neigh | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.30 Comm | 0.018999 | 0.018999 | 0.018999 | 0.0 | 2.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.09 Other | | 0.0543 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 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 : 577369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577369 -395.11195 -395.11195 30.547245 184.60944 -49.167587 -43.800119 -395.11195 0 577400 -395.112 -395.112 -8.8130262 -10.921643 -6.42629 -9.0911459 -395.112 0 577500 -395.112 -395.112 -0.042908257 -0.13516325 -0.018409513 0.024847994 -395.112 0 577600 -395.112 -395.112 -0.038348612 -0.026263073 -0.064202043 -0.02458072 -395.112 0 577700 -395.112 -395.112 0.10536249 0.093433284 0.11344689 0.1092073 -395.112 0 577800 -395.112 -395.112 -0.00082528177 0.013915617 -0.028302161 0.011910699 -395.112 0 577900 -395.112 -395.112 0.00059322591 -0.00033582311 0.00064662545 0.0014688754 -395.112 0 578000 -395.112 -395.112 8.0659478e-06 2.6539969e-05 4.8071832e-06 -7.149309e-06 -395.112 0 578100 -395.112 -395.112 -6.8729615e-08 7.9038084e-07 6.3022805e-07 -1.6267977e-06 -395.112 0 578200 -395.112 -395.112 1.8853752e-08 2.8262736e-08 4.2497977e-08 -1.4199456e-08 -395.112 0 578227 -395.112 -395.112 -5.4123014e-09 -1.2015691e-08 -1.6502885e-09 -2.5709249e-09 -395.112 0 Loop time of 0.825796 on 1 procs for 858 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111949493 -395.112002986 -395.112002986 Force two-norm initial, final = 0.235576 1.71215e-11 Force max component initial, final = 0.221777 1.44312e-11 Final line search alpha, max atom move = 1 1.44312e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72614 | 0.72614 | 0.72614 | 0.0 | 87.93 Neigh | 0.0069585 | 0.0069585 | 0.0069585 | 0.0 | 0.84 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 2.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.09 Other | | 0.06857 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 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 : 578227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578227 -395.11131 -395.11131 20.246813 95.441732 -43.552804 8.8515113 -395.11131 0 578300 -395.11136 -395.11136 -1.4285762 -1.0016331 -0.76525107 -2.5188444 -395.11136 0 578400 -395.11136 -395.11136 -0.021795497 0.13948352 0.01620187 -0.22107188 -395.11136 0 578500 -395.11136 -395.11136 -0.055581742 -0.063962041 -0.024510382 -0.078272804 -395.11136 0 578600 -395.11136 -395.11136 -0.018661861 0.039852771 -0.098220076 0.0023817213 -395.11136 0 578700 -395.11136 -395.11136 0.00019505124 3.1338391e-05 0.00023908841 0.00031472692 -395.11136 0 578800 -395.11136 -395.11136 8.4746247e-06 6.3440416e-06 7.4530487e-06 1.1626784e-05 -395.11136 0 578900 -395.11136 -395.11136 4.7229358e-08 4.4239613e-08 4.3944306e-08 5.3504156e-08 -395.11136 0 578996 -395.11136 -395.11136 -1.44599e-08 -3.1961439e-08 -4.9229722e-10 -1.0925965e-08 -395.11136 0 Loop time of 0.730831 on 1 procs for 769 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111311673 -395.111361919 -395.111361919 Force two-norm initial, final = 0.128012 4.08229e-11 Force max component initial, final = 0.11466 3.83937e-11 Final line search alpha, max atom move = 1 3.83937e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64575 | 0.64575 | 0.64575 | 0.0 | 88.36 Neigh | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.24 Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 2.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06182 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 578996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578996 -395.1067 -395.1067 5.634264 -1.8853473 -35.520188 54.308328 -395.1067 0 579000 -395.1068 -395.1068 28.775921 -68.78313 -3.4004041 158.5113 -395.1068 0 579100 -395.10687 -395.10687 -0.031121655 0.10754798 -0.03202961 -0.16888334 -395.10687 0 579200 -395.10687 -395.10687 -0.054169462 -0.081480186 -0.026837575 -0.054190626 -395.10687 0 579300 -395.10687 -395.10687 -0.032313166 -0.051733288 -0.027792184 -0.017414027 -395.10687 0 579400 -395.10687 -395.10687 -0.0012740599 0.00088898547 -0.0041859565 -0.00052520851 -395.10687 0 579500 -395.10687 -395.10687 -9.5264092e-07 -9.4777302e-06 -1.2930698e-05 1.9550506e-05 -395.10687 0 579600 -395.10687 -395.10687 -6.7733388e-09 -7.3612474e-08 -7.2660454e-10 5.4019062e-08 -395.10687 0 579657 -395.10687 -395.10687 2.6989468e-10 1.3344591e-09 -7.440866e-11 -4.5036637e-10 -395.10687 0 Loop time of 0.651784 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 = -395.106703532 -395.106873403 -395.106873403 Force two-norm initial, final = 0.0873171 4.16727e-12 Force max component initial, final = 0.0652469 1.60332e-12 Final line search alpha, max atom move = 1 1.60332e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56603 | 0.56603 | 0.56603 | 0.0 | 86.84 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.76 Comm | 0.018903 | 0.018903 | 0.018903 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.05462 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579657 -395.09451 -395.09451 -22.776432 -113.74588 -30.229897 75.646477 -395.09451 0 579700 -395.09478 -395.09478 0.32845171 2.6887089 -3.1337223 1.4303685 -395.09478 0 579800 -395.09478 -395.09478 0.017349598 -0.20062514 0.012990045 0.23968389 -395.09478 0 579900 -395.09478 -395.09478 -0.0004878031 -0.0026886409 -0.0047208795 0.0059461111 -395.09478 0 580000 -395.09478 -395.09478 -7.8400897e-05 8.4229843e-05 0.00011903171 -0.00043846425 -395.09478 0 580100 -395.09478 -395.09478 2.5063395e-09 5.448083e-09 8.6741269e-10 1.2035228e-09 -395.09478 0 580200 -395.09478 -395.09478 -1.0266549e-09 -2.7982659e-10 -6.7095784e-10 -2.1291803e-09 -395.09478 0 580296 -395.09478 -395.09478 -3.2629638e-09 -3.5685459e-10 -4.2876352e-09 -5.1444016e-09 -395.09478 0 Loop time of 0.624499 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094505557 -395.094784227 -395.094784227 Force two-norm initial, final = 0.175863 8.17238e-12 Force max component initial, final = 0.136661 6.17995e-12 Final line search alpha, max atom move = 1 6.17995e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54203 | 0.54203 | 0.54203 | 0.0 | 86.79 Neigh | 0.010932 | 0.010932 | 0.010932 | 0.0 | 1.75 Comm | 0.0182 | 0.0182 | 0.0182 | 0.0 | 2.91 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.09 Other | | 0.05266 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 580296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580296 -395.06998 -395.06998 -58.123189 -220.42917 -43.514539 89.574143 -395.06998 0 580300 -395.07012 -395.07012 -51.075684 -130.7524 -144.33298 121.85833 -395.07012 0 580400 -395.07035 -395.07035 2.7890315 2.5210409 3.1202283 2.7258254 -395.07035 0 580500 -395.07036 -395.07036 0.32018524 0.18118224 0.69105036 0.088323108 -395.07036 0 580600 -395.07036 -395.07036 -0.16675538 -0.470164 0.016393016 -0.046495162 -395.07036 0 580700 -395.07036 -395.07036 0.0082463856 0.037780917 0.006834167 -0.019875927 -395.07036 0 580797 -395.07036 -395.07036 0.00012295607 0.00063489785 0.00026047067 -0.00052650031 -395.07036 0 Loop time of 0.482109 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069980163 -395.070355271 -395.070355271 Force two-norm initial, final = 0.296686 1.05431e-06 Force max component initial, final = 0.264836 7.62986e-07 Final line search alpha, max atom move = 1 7.62986e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41476 | 0.41476 | 0.41476 | 0.0 | 86.03 Neigh | 0.012253 | 0.012253 | 0.012253 | 0.0 | 2.54 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 2.97 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.08 Other | | 0.04028 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580797 -395.0325 -395.0325 -18.148324 -173.05495 -58.97579 177.58577 -395.0325 0 580800 -395.03272 -395.03272 -181.15858 90.018696 -273.51275 -359.9817 -395.03272 0 580900 -395.03336 -395.03336 -0.08525564 0.36722263 0.38902475 -1.0120143 -395.03336 0 581000 -395.03336 -395.03336 0.077441572 -0.043710471 0.26850845 0.007526741 -395.03336 0 581100 -395.03336 -395.03336 -0.0003024486 0.016951837 0.0093316677 -0.027190851 -395.03336 0 581200 -395.03336 -395.03336 4.4066133e-05 -0.001116069 0.0010983232 0.00014994417 -395.03336 0 581300 -395.03336 -395.03336 -5.7896601e-07 4.5022056e-07 7.0033334e-07 -2.8874519e-06 -395.03336 0 581400 -395.03336 -395.03336 3.2380073e-09 -2.3003532e-09 1.8498077e-09 1.0164567e-08 -395.03336 0 581474 -395.03336 -395.03336 -6.5427952e-10 4.1652206e-10 -1.5275559e-09 -8.5180469e-10 -395.03336 0 Loop time of 0.69519 on 1 procs for 677 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032501486 -395.03336342 -395.03336342 Force two-norm initial, final = 0.318966 2.64786e-12 Force max component initial, final = 0.21335 1.83518e-12 Final line search alpha, max atom move = 1 1.83518e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58992 | 0.58992 | 0.58992 | 0.0 | 84.86 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 3.52 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.09 Other | | 0.05895 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581474 -394.99735 -394.99735 29.017756 38.814715 -132.88144 181.11999 -394.99735 0 581500 -394.99773 -394.99773 -34.420077 -32.102812 -30.363629 -40.793789 -394.99773 0 581600 -394.99777 -394.99777 -0.69038276 0.45887712 0.82407938 -3.3541048 -394.99777 0 581700 -394.99777 -394.99777 0.16803734 0.17175402 0.10301416 0.22934383 -394.99777 0 581800 -394.99777 -394.99777 -0.016084744 -0.0022502031 -0.049499473 0.0034954449 -394.99777 0 581861 -394.99777 -394.99777 -0.0017556929 -0.0051868222 -0.0008257821 0.00074552544 -394.99777 0 Loop time of 0.381204 on 1 procs for 387 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997347269 -394.997773004 -394.997773004 Force two-norm initial, final = 0.278793 1.30308e-05 Force max component initial, final = 0.217597 6.23158e-06 Final line search alpha, max atom move = 1 6.23158e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32085 | 0.32085 | 0.32085 | 0.0 | 84.17 Neigh | 0.01769 | 0.01769 | 0.01769 | 0.0 | 4.64 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 3.02 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.08 Other | | 0.03077 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 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 : 581861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581861 -394.94962 -394.94962 92.162449 -44.379905 -35.032104 355.89935 -394.94962 0 581900 -394.95218 -394.95218 6.4808248 4.7531408 7.9801341 6.7091996 -394.95218 0 582000 -394.95231 -394.95231 -2.7100849 -2.3612377 -2.5556079 -3.213409 -394.95231 0 582100 -394.95232 -394.95232 -0.20637495 -0.028108725 0.43562622 -1.0266423 -394.95232 0 582200 -394.95232 -394.95232 -0.053224056 -0.038296709 -0.051527715 -0.069847745 -394.95232 0 582300 -394.95232 -394.95232 -4.0676846e-05 0.00035112848 1.6967481e-06 -0.00047485577 -394.95232 0 582400 -394.95232 -394.95232 5.0112976e-05 5.674007e-05 4.4827624e-05 4.8771234e-05 -394.95232 0 582500 -394.95232 -394.95232 1.0746428e-07 -9.6131544e-07 1.5828849e-07 1.1254198e-06 -394.95232 0 582592 -394.95232 -394.95232 5.9121319e-08 -1.0704571e-08 5.7772974e-08 1.3029555e-07 -394.95232 0 Loop time of 0.723708 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949619519 -394.952315455 -394.952315455 Force two-norm initial, final = 0.457745 1.72268e-10 Force max component initial, final = 0.427604 1.56521e-10 Final line search alpha, max atom move = 1 1.56521e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61666 | 0.61666 | 0.61666 | 0.0 | 85.21 Neigh | 0.025262 | 0.025262 | 0.025262 | 0.0 | 3.49 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.97 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.05948 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23895 ave 23895 max 23895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23895 Ave neighs/atom = 205.991 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582592 -394.90717 -394.90717 106.93386 -2.0181675 -27.132925 349.95269 -394.90717 0 582600 -394.90896 -394.90896 -20.842491 13.85579 34.004104 -110.38737 -394.90896 0 582700 -394.9095 -394.9095 -13.314056 -9.4388382 -18.222678 -12.280652 -394.9095 0 582800 -394.90951 -394.90951 -0.037158706 0.0049447414 -0.066208927 -0.050211933 -394.90951 0 582900 -394.90951 -394.90951 -0.11781053 0.011504423 -0.23919304 -0.12574298 -394.90951 0 583000 -394.90951 -394.90951 -0.070624596 -0.085082947 -0.19512357 0.068332726 -394.90951 0 583070 -394.90951 -394.90951 0.011245557 0.014202882 0.0080558758 0.011477912 -394.90951 0 Loop time of 0.54546 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907171658 -394.909514107 -394.909514107 Force two-norm initial, final = 0.444633 2.40562e-05 Force max component initial, final = 0.420549 1.70732e-05 Final line search alpha, max atom move = 1 1.70732e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44384 | 0.44384 | 0.44384 | 0.0 | 81.37 Neigh | 0.03937 | 0.03937 | 0.03937 | 0.0 | 7.22 Comm | 0.017004 | 0.017004 | 0.017004 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.08 Other | | 0.04467 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 583070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583070 -394.86707 -394.86707 96.724056 0.20580933 -26.001526 315.96788 -394.86707 0 583100 -394.86868 -394.86868 4.4935438 5.4781097 0.23002522 7.7724966 -394.86868 0 583200 -394.8688 -394.8688 3.5194464 1.6010898 6.0463341 2.9109152 -394.8688 0 583300 -394.8688 -394.8688 -0.1708306 -0.20683482 0.090729358 -0.39638634 -394.8688 0 583400 -394.8688 -394.8688 -0.0012690502 -0.0069683692 0.0095604314 -0.0063992129 -394.8688 0 583500 -394.8688 -394.8688 1.8311488e-05 0.0001850457 0.00012852984 -0.00025864108 -394.8688 0 583600 -394.8688 -394.8688 -1.1550446e-06 -1.1843316e-06 -9.7447138e-07 -1.3063307e-06 -394.8688 0 583700 -394.8688 -394.8688 -2.1814568e-09 -8.6271266e-09 7.950984e-09 -5.8682277e-09 -394.8688 0 583762 -394.8688 -394.8688 -1.6395568e-09 -1.7688884e-08 1.429028e-08 -1.5200656e-09 -394.8688 0 Loop time of 0.711717 on 1 procs for 692 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867066605 -394.868800475 -394.868800475 Force two-norm initial, final = 0.39948 2.76915e-11 Force max component initial, final = 0.37979 2.12673e-11 Final line search alpha, max atom move = 1 2.12673e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6045 | 0.6045 | 0.6045 | 0.0 | 84.94 Neigh | 0.026969 | 0.026969 | 0.026969 | 0.0 | 3.79 Comm | 0.021025 | 0.021025 | 0.021025 | 0.0 | 2.95 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.09 Other | | 0.05847 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 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 : 583762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583762 -394.8296 -394.8296 105.50279 23.298235 -19.678515 312.88864 -394.8296 0 583800 -394.83101 -394.83101 1.7884235 -4.8804169 10.356099 -0.11041172 -394.83101 0 583900 -394.83111 -394.83111 5.456362 6.8151894 7.5834409 1.9704556 -394.83111 0 584000 -394.83111 -394.83111 -0.44193532 -0.46173464 -0.32918576 -0.53488554 -394.83111 0 584100 -394.83111 -394.83111 -0.10986947 -0.10748188 -0.11639055 -0.10573599 -394.83111 0 584200 -394.83111 -394.83111 -0.030973673 0.0017231418 -0.032037779 -0.062606381 -394.83111 0 584300 -394.83111 -394.83111 -0.090003564 -0.085967007 -0.084378976 -0.099664711 -394.83111 0 584400 -394.83111 -394.83111 -0.0022246289 -0.0020434256 0.0050779456 -0.0097084066 -394.83111 0 584500 -394.83111 -394.83111 0.00079566238 0.00088738296 0.00089365747 0.00060594672 -394.83111 0 584600 -394.83111 -394.83111 4.1016916e-06 8.6209016e-06 1.1358704e-05 -7.6745307e-06 -394.83111 0 584700 -394.83111 -394.83111 -5.3985524e-09 3.3052997e-08 -4.4178834e-08 -5.0698197e-09 -394.83111 0 584800 -394.83111 -394.83111 1.7585149e-09 5.9368276e-09 6.0840952e-09 -6.745378e-09 -394.83111 0 584843 -394.83111 -394.83111 -4.0874667e-09 -3.1882078e-09 -3.1906053e-09 -5.8835869e-09 -394.83111 0 Loop time of 1.06584 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.829602435 -394.831107342 -394.831107342 Force two-norm initial, final = 0.393129 8.98799e-12 Force max component initial, final = 0.376159 7.07271e-12 Final line search alpha, max atom move = 1 7.07271e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90904 | 0.90904 | 0.90904 | 0.0 | 85.29 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 3.57 Comm | 0.031389 | 0.031389 | 0.031389 | 0.0 | 2.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.09 Other | | 0.08618 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 84 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 : 584843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584843 -394.79699 -394.79699 117.05114 58.997415 -11.234337 303.39035 -394.79699 0 584900 -394.79824 -394.79824 -9.2635127 -20.042271 -4.6613369 -3.0869303 -394.79824 0 585000 -394.79827 -394.79827 1.0332338 -0.89655598 1.7320854 2.264172 -394.79827 0 585100 -394.79827 -394.79827 0.58845655 0.9442399 0.29419937 0.52693038 -394.79827 0 585200 -394.79827 -394.79827 0.16800685 0.80692039 -0.17463002 -0.12826981 -394.79827 0 585300 -394.79827 -394.79827 -0.0048587596 -0.0088479789 0.0061779382 -0.011906238 -394.79827 0 585400 -394.79827 -394.79827 -0.0020463862 -0.025010352 0.017133366 0.0017378268 -394.79827 0 585500 -394.79827 -394.79827 -0.00064985016 -0.0019076808 -0.00062240922 0.00058053956 -394.79827 0 585600 -394.79827 -394.79827 -8.2473959e-05 -0.00018034548 -0.00019474843 0.00012767203 -394.79827 0 585700 -394.79827 -394.79827 -4.6773804e-07 -4.3296343e-07 -4.9401619e-07 -4.7623452e-07 -394.79827 0 585800 -394.79827 -394.79827 1.0606831e-08 1.2343082e-08 1.4963152e-08 4.5142582e-09 -394.79827 0 585806 -394.79827 -394.79827 5.3526469e-09 1.2662154e-08 -5.2503249e-09 8.6461113e-09 -394.79827 0 Loop time of 0.955393 on 1 procs for 963 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796986272 -394.798270745 -394.798270745 Force two-norm initial, final = 0.384113 2.54626e-11 Force max component initial, final = 0.364813 1.52285e-11 Final line search alpha, max atom move = 1 1.52285e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81433 | 0.81433 | 0.81433 | 0.0 | 85.23 Neigh | 0.03592 | 0.03592 | 0.03592 | 0.0 | 3.76 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 2.93 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.08 Other | | 0.07617 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 78 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 : 585806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585806 -394.77118 -394.77118 119.88546 88.176427 -3.4151996 274.89517 -394.77118 0 585900 -394.77213 -394.77213 -2.6266163 -1.9892855 -2.7340527 -3.1565106 -394.77213 0 586000 -394.77214 -394.77214 0.48273135 -0.4514392 1.2200084 0.67962486 -394.77214 0 586100 -394.77214 -394.77214 0.67215641 1.0672416 -0.20641253 1.1556402 -394.77214 0 586200 -394.77214 -394.77214 -0.069164326 -0.04667475 0.033575603 -0.19439383 -394.77214 0 586300 -394.77214 -394.77214 0.0064132161 0.055614549 0.015844511 -0.052219412 -394.77214 0 586400 -394.77214 -394.77214 0.0014950467 0.0045414008 -0.0041599139 0.0041036531 -394.77214 0 586500 -394.77214 -394.77214 0.0045894338 0.0049472207 0.0040829015 0.0047381791 -394.77214 0 586600 -394.77214 -394.77214 -1.2761422e-09 1.3972671e-08 8.0527756e-09 -2.5853873e-08 -394.77214 0 586700 -394.77214 -394.77214 -3.1117691e-09 -2.8695777e-09 -6.307928e-09 -1.5780167e-10 -394.77214 0 586729 -394.77214 -394.77214 -2.4724724e-09 -1.7829378e-09 -2.7447747e-09 -2.8897047e-09 -394.77214 0 Loop time of 0.924367 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.771175321 -394.772138043 -394.772138043 Force two-norm initial, final = 0.356107 6.0649e-12 Force max component initial, final = 0.330619 3.47539e-12 Final line search alpha, max atom move = 1 3.47539e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79711 | 0.79711 | 0.79711 | 0.0 | 86.23 Neigh | 0.026163 | 0.026163 | 0.026163 | 0.0 | 2.83 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 2.85 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.07375 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 54 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 : 586729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586729 -394.75363 -394.75363 108.48335 96.386288 1.9260588 227.13771 -394.75363 0 586800 -394.75417 -394.75417 -1.738391 -4.1323643 -1.4728723 0.3900636 -394.75417 0 586900 -394.75419 -394.75419 0.24055713 0.17441369 0.33240338 0.21485432 -394.75419 0 587000 -394.75419 -394.75419 0.093144681 0.18966053 -0.0097851449 0.099558662 -394.75419 0 587100 -394.75419 -394.75419 0.32720477 0.41432072 0.51006109 0.057232493 -394.75419 0 587200 -394.75419 -394.75419 0.039315632 0.074341001 -0.00055546492 0.044161361 -394.75419 0 587300 -394.75419 -394.75419 0.040401103 0.047431662 0.029162459 0.044609189 -394.75419 0 587400 -394.75419 -394.75419 0.013748369 -0.017554119 0.026888232 0.031910995 -394.75419 0 587500 -394.75419 -394.75419 -0.023174622 -0.027471447 -0.016821641 -0.025230778 -394.75419 0 587600 -394.75419 -394.75419 -6.3845857e-07 2.4435868e-05 -3.3268696e-05 6.9174523e-06 -394.75419 0 587700 -394.75419 -394.75419 9.5475704e-08 1.4711643e-07 5.5152851e-08 8.4157831e-08 -394.75419 0 587800 -394.75419 -394.75419 -6.4151569e-09 -1.0491138e-08 -3.4741306e-09 -5.2802024e-09 -394.75419 0 587900 -394.75419 -394.75419 -1.6315047e-09 -3.4827423e-09 -2.2074528e-09 7.9568098e-10 -394.75419 0 587910 -394.75419 -394.75419 -8.2608446e-11 6.7188886e-10 -2.3073584e-09 1.3876442e-09 -394.75419 0 Loop time of 1.20065 on 1 procs for 1181 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.753625164 -394.754194092 -394.754194092 Force two-norm initial, final = 0.302072 3.74e-12 Force max component initial, final = 0.27324 2.77647e-12 Final line search alpha, max atom move = 1 2.77647e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 86.79 Neigh | 0.026903 | 0.026903 | 0.026903 | 0.0 | 2.24 Comm | 0.033845 | 0.033845 | 0.033845 | 0.0 | 2.82 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.09 Other | | 0.09655 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 59 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 : 587910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587910 -394.74487 -394.74487 72.259148 64.951191 1.2034205 150.62283 -394.74487 0 588000 -394.74506 -394.74506 -2.0079501 -5.146053 -0.34953489 -0.52826229 -394.74506 0 588100 -394.74507 -394.74507 1.1592475 1.7112557 0.57371512 1.1927716 -394.74507 0 588200 -394.74507 -394.74507 0.037328085 0.039779323 0.043303297 0.028901635 -394.74507 0 588300 -394.74507 -394.74507 -1.7083561e-05 -0.00051781565 -0.00012030428 0.00058686925 -394.74507 0 588400 -394.74507 -394.74507 -1.1877256e-09 -3.6207983e-08 -5.7892413e-09 3.8434047e-08 -394.74507 0 588420 -394.74507 -394.74507 4.0655038e-09 4.9091995e-08 -8.1313913e-08 4.441843e-08 -394.74507 0 Loop time of 0.52652 on 1 procs for 510 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744873995 -394.745066707 -394.745066707 Force two-norm initial, final = 0.199363 1.46321e-10 Force max component initial, final = 0.181229 9.78554e-11 Final line search alpha, max atom move = 1 9.78554e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4439 | 0.4439 | 0.4439 | 0.0 | 84.31 Neigh | 0.025751 | 0.025751 | 0.025751 | 0.0 | 4.89 Comm | 0.015326 | 0.015326 | 0.015326 | 0.0 | 2.91 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.08 Other | | 0.04101 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 56 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 : 588420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588420 -394.7446 -394.7446 21.195781 8.8075678 -0.26431514 55.044091 -394.7446 0 588500 -394.74463 -394.74463 0.015066871 -0.34261539 0.09696841 0.29084759 -394.74463 0 588600 -394.74463 -394.74463 1.5906529 2.014388 1.1635198 1.5940509 -394.74463 0 588700 -394.74463 -394.74463 0.21715056 0.23990005 0.13991104 0.27164059 -394.74463 0 588800 -394.74463 -394.74463 -0.00032809114 -0.0010131998 0.00073013618 -0.00070120978 -394.74463 0 588900 -394.74463 -394.74463 -6.5336159e-07 -1.5789278e-06 -1.3021703e-06 9.2101339e-07 -394.74463 0 588972 -394.74463 -394.74463 -6.9333225e-07 4.3008441e-07 -2.2621742e-06 -2.4790695e-07 -394.74463 0 Loop time of 0.667285 on 1 procs for 552 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 = -394.74459687 -394.744625918 -394.744625918 Force two-norm initial, final = 0.0685304 2.81382e-09 Force max component initial, final = 0.0662371 2.72231e-09 Final line search alpha, max atom move = 1 2.72231e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57988 | 0.57988 | 0.57988 | 0.0 | 86.90 Neigh | 0.011173 | 0.011173 | 0.011173 | 0.0 | 1.67 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.05696 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 22 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 : 588972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588972 -394.75259 -394.75259 -25.124312 -39.837114 3.0520208 -38.587843 -394.75259 0 589000 -394.75274 -394.75274 16.350947 8.2025945 24.707679 16.142568 -394.75274 0 589100 -394.75275 -394.75275 -0.04324021 0.24305283 -0.35845084 -0.014322618 -394.75275 0 589200 -394.75275 -394.75275 0.18529079 -0.15828442 0.093719616 0.62043718 -394.75275 0 589300 -394.75275 -394.75275 0.079940102 -0.023699597 -0.2052606 0.4687805 -394.75275 0 589400 -394.75275 -394.75275 -0.00029180808 -0.001951349 -0.0042292456 0.0053051703 -394.75275 0 589500 -394.75275 -394.75275 8.993651e-07 -2.8440642e-05 4.7823937e-06 2.6356344e-05 -394.75275 0 589600 -394.75275 -394.75275 -4.8849366e-07 -4.4076722e-06 -6.4093278e-06 9.351519e-06 -394.75275 0 589700 -394.75275 -394.75275 -1.7464562e-07 2.1692277e-08 -3.2630566e-07 -2.1932347e-07 -394.75275 0 589800 -394.75275 -394.75275 7.8034375e-09 6.2020753e-09 -9.3756211e-09 2.6583858e-08 -394.75275 0 589818 -394.75275 -394.75275 -1.958449e-10 -8.4060154e-10 4.2002451e-11 2.1106438e-10 -394.75275 0 Loop time of 0.995553 on 1 procs for 846 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752590815 -394.752750739 -394.752750739 Force two-norm initial, final = 0.0769926 2.1473e-12 Force max component initial, final = 0.0479389 1.01155e-12 Final line search alpha, max atom move = 1 1.01155e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87462 | 0.87462 | 0.87462 | 0.0 | 87.85 Neigh | 0.0095611 | 0.0095611 | 0.0095611 | 0.0 | 0.96 Comm | 0.026647 | 0.026647 | 0.026647 | 0.0 | 2.68 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.08365 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589818 -394.76889 -394.76889 -53.3363 -56.775224 14.450983 -117.68466 -394.76889 0 589900 -394.76937 -394.76937 -1.6780532 -1.4823648 -1.8212456 -1.7305492 -394.76937 0 590000 -394.76938 -394.76938 -0.31029997 -0.68916333 -0.26606213 0.024325533 -394.76938 0 590100 -394.76938 -394.76938 -0.18356032 -0.036692123 -0.21272949 -0.30125934 -394.76938 0 590200 -394.76938 -394.76938 0.020965023 0.03724826 0.024348508 0.0012983018 -394.76938 0 590300 -394.76938 -394.76938 -0.015595301 -0.017275077 -0.0087826432 -0.020728183 -394.76938 0 590400 -394.76938 -394.76938 -0.002041743 -0.0017860397 -0.0014862576 -0.0028529317 -394.76938 0 590500 -394.76938 -394.76938 -4.972512e-06 1.1823983e-05 4.1883266e-05 -6.8624784e-05 -394.76938 0 590600 -394.76938 -394.76938 5.9939612e-11 3.7881396e-09 -1.7868192e-09 -1.8215016e-09 -394.76938 0 590684 -394.76938 -394.76938 1.6659486e-09 -6.0171282e-10 1.2531914e-09 4.3463671e-09 -394.76938 0 Loop time of 1.07314 on 1 procs for 866 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768890822 -394.769376593 -394.769376593 Force two-norm initial, final = 0.169713 6.19351e-12 Force max component initial, final = 0.141609 5.22986e-12 Final line search alpha, max atom move = 1 5.22986e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91592 | 0.91592 | 0.91592 | 0.0 | 85.35 Neigh | 0.044159 | 0.044159 | 0.044159 | 0.0 | 4.11 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.56 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.08451 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590684 -394.79336 -394.79336 -66.839013 -46.581777 28.140471 -182.07573 -394.79336 0 590700 -394.79411 -394.79411 20.410602 29.436332 -27.23304 59.028514 -394.79411 0 590800 -394.79423 -394.79423 -0.61512108 -0.66249737 -0.68506522 -0.49780067 -394.79423 0 590900 -394.79424 -394.79424 -0.066839128 0.066004933 -0.050423002 -0.21609931 -394.79424 0 591000 -394.79424 -394.79424 -0.031170923 -0.12044577 0.081331485 -0.054398488 -394.79424 0 591100 -394.79424 -394.79424 0.33447202 0.35171976 0.25133823 0.40035807 -394.79424 0 591200 -394.79424 -394.79424 0.00030229218 0.00021188302 0.00012409414 0.00057089939 -394.79424 0 591300 -394.79424 -394.79424 9.786336e-08 -5.7544388e-07 1.07754e-06 -2.0850607e-07 -394.79424 0 591400 -394.79424 -394.79424 1.4546774e-09 7.2098562e-09 -2.8008195e-09 -4.5004499e-11 -394.79424 0 591455 -394.79424 -394.79424 -7.4131822e-09 -3.2918158e-09 -7.9115872e-09 -1.1036143e-08 -394.79424 0 Loop time of 0.877104 on 1 procs for 771 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793362555 -394.794236688 -394.794236688 Force two-norm initial, final = 0.242021 1.70652e-11 Force max component initial, final = 0.219061 1.32783e-11 Final line search alpha, max atom move = 1 1.32783e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75508 | 0.75508 | 0.75508 | 0.0 | 86.09 Neigh | 0.023321 | 0.023321 | 0.023321 | 0.0 | 2.66 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.08 Other | | 0.0729 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 591455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591455 -394.82561 -394.82561 -74.487408 -25.291534 37.575915 -235.7466 -394.82561 0 591500 -394.82682 -394.82682 -21.15758 -31.066863 -25.159044 -7.2468337 -394.82682 0 591600 -394.82687 -394.82687 -0.38354853 -1.0880228 -0.66674647 0.60412364 -394.82687 0 591700 -394.82687 -394.82687 -0.63741994 -1.2100141 0.51123576 -1.2134815 -394.82687 0 591800 -394.82687 -394.82687 -0.048001631 0.23396819 -0.22232452 -0.15564856 -394.82687 0 591900 -394.82687 -394.82687 -2.1206925e-05 -0.00016273317 -0.00012457506 0.00022368746 -394.82687 0 592000 -394.82687 -394.82687 3.8597709e-05 -1.761278e-05 7.1676528e-05 6.1729378e-05 -394.82687 0 592100 -394.82687 -394.82687 6.1275925e-08 -1.8256756e-07 2.0577815e-07 1.6061719e-07 -394.82687 0 592166 -394.82687 -394.82687 5.7714137e-08 4.0352875e-08 5.4088545e-08 7.8700991e-08 -394.82687 0 Loop time of 0.802082 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 = -394.82560915 -394.826871615 -394.826871615 Force two-norm initial, final = 0.303342 1.25079e-10 Force max component initial, final = 0.283587 9.46791e-11 Final line search alpha, max atom move = 1 9.46791e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68414 | 0.68414 | 0.68414 | 0.0 | 85.29 Neigh | 0.029013 | 0.029013 | 0.029013 | 0.0 | 3.62 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.08 Other | | 0.0651 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592166 -394.86504 -394.86504 -87.74438 -13.697966 38.498095 -288.03327 -394.86504 0 592200 -394.8666 -394.8666 -33.637179 -41.682038 -25.745748 -33.483752 -394.8666 0 592300 -394.86675 -394.86675 -4.048493 -0.035626521 -3.2040398 -8.9058125 -394.86675 0 592400 -394.86675 -394.86675 -0.45937223 -0.17736306 -0.91750894 -0.28324468 -394.86675 0 592500 -394.86675 -394.86675 0.12831662 -0.35231777 0.24265192 0.4946157 -394.86675 0 592600 -394.86675 -394.86675 0.0012478649 -0.00064349084 -0.0002396383 0.0046267239 -394.86675 0 592700 -394.86675 -394.86675 -9.3973384e-06 -2.7777946e-05 -4.6856098e-05 4.6442028e-05 -394.86675 0 592800 -394.86675 -394.86675 -1.9047309e-07 -8.8108853e-07 -1.0182143e-06 1.3278836e-06 -394.86675 0 592900 -394.86675 -394.86675 -2.5405004e-09 -7.1500771e-09 -8.4662587e-09 7.9948347e-09 -394.86675 0 592954 -394.86675 -394.86675 6.8103193e-09 7.0977884e-09 8.1635575e-09 5.169612e-09 -394.86675 0 Loop time of 0.890171 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.865036261 -394.866752205 -394.866752205 Force two-norm initial, final = 0.365417 1.60629e-11 Force max component initial, final = 0.346416 9.81508e-12 Final line search alpha, max atom move = 1 9.81508e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74677 | 0.74677 | 0.74677 | 0.0 | 83.89 Neigh | 0.047165 | 0.047165 | 0.047165 | 0.0 | 5.30 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 2.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.08 Other | | 0.06945 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592954 -394.9114 -394.9114 -110.71663 -11.057557 31.813266 -352.90559 -394.9114 0 593000 -394.91378 -394.91378 -2.7558365 -3.2236731 -3.9018026 -1.1420337 -394.91378 0 593100 -394.91389 -394.91389 0.5827349 0.051835449 1.0640122 0.63235701 -394.91389 0 593200 -394.91389 -394.91389 0.30203906 0.49764421 1.2471045 -0.83863159 -394.91389 0 593300 -394.91389 -394.91389 -0.10958456 -0.16568518 -0.28475237 0.12168388 -394.91389 0 593400 -394.91389 -394.91389 -0.19398498 0.079105103 -0.16194309 -0.49911696 -394.91389 0 593500 -394.91389 -394.91389 -0.33424761 -0.58201698 -0.29163159 -0.12909427 -394.91389 0 593600 -394.91389 -394.91389 -0.042552014 -0.021739723 -0.025993923 -0.079922396 -394.91389 0 593700 -394.91389 -394.91389 -0.090674779 -0.072209588 -0.10178892 -0.09802583 -394.91389 0 593800 -394.91389 -394.91389 -0.00098434159 -0.004390903 -0.0021705193 0.0036083975 -394.91389 0 593900 -394.91389 -394.91389 -0.00012589728 -0.00015288558 -0.0001840763 -4.0729971e-05 -394.91389 0 594000 -394.91389 -394.91389 -4.1828584e-06 -4.1709818e-06 -3.797406e-06 -4.5801872e-06 -394.91389 0 594100 -394.91389 -394.91389 3.3325005e-09 4.0624218e-10 -9.8485466e-09 1.9439806e-08 -394.91389 0 594189 -394.91389 -394.91389 -3.6209655e-09 -4.6880895e-09 -3.2520174e-09 -2.9227895e-09 -394.91389 0 Loop time of 1.31688 on 1 procs for 1235 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911397611 -394.913890013 -394.913890013 Force two-norm initial, final = 0.443425 8.28421e-12 Force max component initial, final = 0.42434 5.63509e-12 Final line search alpha, max atom move = 1 5.63509e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 86.75 Neigh | 0.035497 | 0.035497 | 0.035497 | 0.0 | 2.70 Comm | 0.036033 | 0.036033 | 0.036033 | 0.0 | 2.74 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.08 Other | | 0.1017 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594189 -394.96613 -394.96613 -133.03609 9.173913 24.193663 -432.47584 -394.96613 0 594200 -394.96898 -394.96898 -108.92418 -125.12517 -121.98449 -79.662883 -394.96898 0 594300 -394.96969 -394.96969 4.7568072 19.321526 -7.3134178 2.262313 -394.96969 0 594400 -394.9697 -394.9697 -0.082769774 0.61537554 0.27784483 -1.1415297 -394.9697 0 594500 -394.9697 -394.9697 -0.00027073662 0.014772131 0.0035851397 -0.01916948 -394.9697 0 594600 -394.9697 -394.9697 5.863444e-06 0.00025815241 -0.0001634129 -7.7149173e-05 -394.9697 0 594700 -394.9697 -394.9697 2.959692e-07 5.214841e-07 2.4104211e-07 1.2538139e-07 -394.9697 0 594800 -394.9697 -394.9697 1.2549129e-08 1.5596864e-08 1.3473928e-08 8.5765948e-09 -394.9697 0 594808 -394.9697 -394.9697 7.0024019e-09 1.5167888e-08 -7.2943217e-09 1.3133639e-08 -394.9697 0 Loop time of 0.677172 on 1 procs for 619 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966132302 -394.969696565 -394.969696565 Force two-norm initial, final = 0.540603 3.0023e-11 Force max component initial, final = 0.519863 1.82244e-11 Final line search alpha, max atom move = 1 1.82244e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5644 | 0.5644 | 0.5644 | 0.0 | 83.35 Neigh | 0.040935 | 0.040935 | 0.040935 | 0.0 | 6.04 Comm | 0.019795 | 0.019795 | 0.019795 | 0.0 | 2.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.08 Other | | 0.05137 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23878 ave 23878 max 23878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23878 Ave neighs/atom = 205.845 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594808 -395.02747 -395.02747 -56.765528 139.46558 40.598305 -350.36047 -395.02747 0 594900 -395.02953 -395.02953 9.6081495 12.253336 21.500381 -4.929269 -395.02953 0 595000 -395.02953 -395.02953 -0.14253413 -0.77127928 -3.5933788 3.9370557 -395.02953 0 595100 -395.02953 -395.02953 0.005730495 -0.007202753 -0.00027779168 0.02467203 -395.02953 0 595200 -395.02953 -395.02953 -0.00084069059 -0.014827733 0.0055160222 0.0067896391 -395.02953 0 595300 -395.02953 -395.02953 -7.3021455e-06 -3.7359185e-05 -7.5573693e-05 9.1026442e-05 -395.02953 0 595400 -395.02953 -395.02953 -3.8548953e-08 -3.9314673e-08 -3.999584e-08 -3.6336348e-08 -395.02953 0 595500 -395.02953 -395.02953 -3.711707e-10 6.8989496e-10 5.0153816e-10 -2.3049452e-09 -395.02953 0 595510 -395.02953 -395.02953 -3.1643238e-09 -3.0130277e-09 -3.3393297e-09 -3.1406139e-09 -395.02953 0 Loop time of 0.748896 on 1 procs for 702 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027472683 -395.029532892 -395.029532892 Force two-norm initial, final = 0.470729 7.2403e-12 Force max component initial, final = 0.421011 4.01199e-12 Final line search alpha, max atom move = 1 4.01199e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64024 | 0.64024 | 0.64024 | 0.0 | 85.49 Neigh | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.82 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 2.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.08 Other | | 0.05796 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595510 -395.08208 -395.08208 17.76421 230.64633 50.054033 -227.40774 -395.08208 0 595600 -395.08294 -395.08294 8.6470395 11.879735 -1.6045777 15.665961 -395.08294 0 595700 -395.08295 -395.08295 0.081025058 0.040558305 0.043661209 0.15885566 -395.08295 0 595800 -395.08295 -395.08295 0.05054374 0.060382701 0.026464025 0.064784495 -395.08295 0 595900 -395.08295 -395.08295 -0.020358621 -0.019356501 -0.023247166 -0.018472196 -395.08295 0 595982 -395.08295 -395.08295 0.0012149703 0.00037606955 0.0037118207 -0.00044297934 -395.08295 0 Loop time of 0.534288 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.082083451 -395.082946888 -395.082946888 Force two-norm initial, final = 0.400987 5.05876e-06 Force max component initial, final = 0.277115 4.45965e-06 Final line search alpha, max atom move = 1 4.45965e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44658 | 0.44658 | 0.44658 | 0.0 | 83.58 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 5.72 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 2.90 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.08 Other | | 0.04112 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 68 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 : 595982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595982 -395.12583 -395.12583 -11.168159 126.31885 43.648536 -203.47186 -395.12583 0 596000 -395.12638 -395.12638 -9.7676496 -37.919092 -1.1226753 9.7388187 -395.12638 0 596100 -395.12652 -395.12652 -2.2274821 -2.7139133 -3.7748156 -0.19371736 -395.12652 0 596200 -395.12652 -395.12652 0.068703234 0.19422543 -0.6909651 0.70284937 -395.12652 0 596300 -395.12652 -395.12652 0.56381897 0.3785755 0.82234707 0.49053433 -395.12652 0 596400 -395.12652 -395.12652 0.011869857 0.011187745 0.045402893 -0.020981068 -395.12652 0 596500 -395.12652 -395.12652 0.0045394052 0.0045752455 0.0052188189 0.0038241512 -395.12652 0 596600 -395.12652 -395.12652 3.8206854e-06 3.5983299e-06 4.5619325e-06 3.3017938e-06 -395.12652 0 596700 -395.12652 -395.12652 1.9335055e-07 1.8423122e-07 2.230523e-07 1.7276812e-07 -395.12652 0 596800 -395.12652 -395.12652 -2.5047521e-09 -2.9578969e-09 -5.4438003e-09 8.8744096e-10 -395.12652 0 596900 -395.12652 -395.12652 1.0186567e-09 1.3104063e-09 8.4960194e-10 8.9596181e-10 -395.12652 0 596901 -395.12652 -395.12652 -5.9746035e-10 -4.9595499e-10 1.7719998e-10 -1.4736261e-09 -395.12652 0 Loop time of 1.02641 on 1 procs for 919 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125829988 -395.12652439 -395.12652439 Force two-norm initial, final = 0.299957 2.33483e-12 Force max component initial, final = 0.244462 1.77091e-12 Final line search alpha, max atom move = 1 1.77091e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87873 | 0.87873 | 0.87873 | 0.0 | 85.61 Neigh | 0.035379 | 0.035379 | 0.035379 | 0.0 | 3.45 Comm | 0.029231 | 0.029231 | 0.029231 | 0.0 | 2.85 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Other | | 0.08198 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24007 ave 24007 max 24007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24007 Ave neighs/atom = 206.957 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596901 -395.16186 -395.16186 -50.215227 -0.58145358 43.566539 -193.63077 -395.16186 0 597000 -395.16248 -395.16248 4.2012061 13.03986 -4.6589488 4.2227071 -395.16248 0 597100 -395.16249 -395.16249 1.4514803 0.92764913 0.68259527 2.7441964 -395.16249 0 597200 -395.16249 -395.16249 0.62875579 0.48834458 0.59096931 0.80695349 -395.16249 0 597300 -395.16249 -395.16249 0.004228173 0.0041710119 0.0050955789 0.0034179282 -395.16249 0 597400 -395.16249 -395.16249 0.0087231246 0.0025838421 0.0027988036 0.020786728 -395.16249 0 597500 -395.16249 -395.16249 0.00054347811 0.00044240455 0.00064540215 0.00054262764 -395.16249 0 597600 -395.16249 -395.16249 0.0002129278 0.0002663526 0.00015362798 0.00021880283 -395.16249 0 597700 -395.16249 -395.16249 -1.4907394e-08 8.484513e-09 -3.9943506e-08 -1.3263188e-08 -395.16249 0 597800 -395.16249 -395.16249 3.2634391e-08 4.2116559e-08 2.9505136e-08 2.6281479e-08 -395.16249 0 597809 -395.16249 -395.16249 -1.5083471e-09 -1.2558296e-09 -2.5716295e-09 -6.9758222e-10 -395.16249 0 Loop time of 1.05773 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161861169 -395.162485303 -395.162485303 Force two-norm initial, final = 0.246149 7.33705e-12 Force max component initial, final = 0.232624 3.08888e-12 Final line search alpha, max atom move = 1 3.08888e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90491 | 0.90491 | 0.90491 | 0.0 | 85.55 Neigh | 0.035258 | 0.035258 | 0.035258 | 0.0 | 3.33 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 2.89 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.08592 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24031 ave 24031 max 24031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24031 Ave neighs/atom = 207.164 Neighbor list builds = 72 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 : 597809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597809 -395.19267 -395.19267 -69.63882 -97.973477 47.335925 -158.27891 -395.19267 0 597900 -395.19305 -395.19305 -1.3605738 -6.0564678 6.1597852 -4.1850387 -395.19305 0 598000 -395.19305 -395.19305 0.44118205 -0.093689378 0.7923356 0.62489992 -395.19305 0 598100 -395.19305 -395.19305 0.12963398 0.17417439 0.11744728 0.097280263 -395.19305 0 598200 -395.19305 -395.19305 0.039017683 0.022019204 0.037521027 0.057512817 -395.19305 0 598300 -395.19305 -395.19305 -0.0038560356 -0.0059659677 -0.0030103492 -0.00259179 -395.19305 0 598400 -395.19305 -395.19305 -2.6527098e-06 9.2838936e-05 -3.1658935e-05 -6.913813e-05 -395.19305 0 598500 -395.19305 -395.19305 4.9862813e-06 3.981362e-06 8.3663703e-06 2.6111117e-06 -395.19305 0 598600 -395.19305 -395.19305 -2.0563956e-09 1.9965079e-09 5.962052e-10 -8.7618999e-09 -395.19305 0 598700 -395.19305 -395.19305 -1.9443322e-09 -6.1265152e-09 -2.7545073e-10 5.6896951e-10 -395.19305 0 598727 -395.19305 -395.19305 -3.1028251e-09 -1.0235283e-08 3.292392e-11 8.9388357e-10 -395.19305 0 Loop time of 1.0074 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192672939 -395.19305131 -395.19305131 Force two-norm initial, final = 0.235236 1.33515e-11 Force max component initial, final = 0.190131 1.22945e-11 Final line search alpha, max atom move = 1 1.22945e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87713 | 0.87713 | 0.87713 | 0.0 | 87.07 Neigh | 0.02056 | 0.02056 | 0.02056 | 0.0 | 2.04 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 2.74 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08102 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 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 : 598727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598727 -395.21657 -395.21657 -75.574305 -180.7818 50.482835 -96.423952 -395.21657 0 598800 -395.21669 -395.21669 1.8274297 1.4302281 1.4177412 2.6343198 -395.21669 0 598900 -395.2167 -395.2167 -0.61333932 -0.37285807 -0.76754394 -0.69961594 -395.2167 0 598993 -395.2167 -395.2167 -0.0031631076 0.0058006119 -0.0091929981 -0.0060969367 -395.2167 0 Loop time of 0.293578 on 1 procs for 266 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.216574613 -395.216695145 -395.216695145 Force two-norm initial, final = 0.254359 1.98498e-05 Force max component initial, final = 0.217134 1.10385e-05 Final line search alpha, max atom move = 1 1.10385e-05 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25394 | 0.25394 | 0.25394 | 0.0 | 86.50 Neigh | 0.0078633 | 0.0078633 | 0.0078633 | 0.0 | 2.68 Comm | 0.008137 | 0.008137 | 0.008137 | 0.0 | 2.77 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.08 Other | | 0.02337 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598993 -395.22879 -395.22879 -61.213906 -223.64033 57.268774 -17.270159 -395.22879 0 599000 -395.22885 -395.22885 -66.713495 -92.882718 -42.703965 -64.553803 -395.22885 0 599100 -395.22886 -395.22886 -0.0039992185 1.2185269 -0.87259443 -0.35793017 -395.22886 0 599200 -395.22886 -395.22886 0.001077899 0.0030915544 0.0073318482 -0.0071897057 -395.22886 0 599300 -395.22886 -395.22886 -0.0045726912 -0.0037022257 -0.0054085007 -0.0046073472 -395.22886 0 599400 -395.22886 -395.22886 3.2203933e-07 1.8591051e-07 -2.7247061e-08 8.0745453e-07 -395.22886 0 599500 -395.22886 -395.22886 -1.0572467e-08 -2.2931156e-08 -1.2605238e-08 3.8189937e-09 -395.22886 0 599600 -395.22886 -395.22886 -8.7245404e-09 1.0250982e-08 2.2452598e-08 -5.8877202e-08 -395.22886 0 599700 -395.22886 -395.22886 -2.1212967e-08 -1.5739153e-08 -1.577927e-08 -3.2120477e-08 -395.22886 0 599765 -395.22886 -395.22886 -2.0534882e-09 -4.2347444e-09 -1.7247696e-09 -2.0095047e-10 -395.22886 0 Loop time of 0.824581 on 1 procs for 772 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228790728 -395.22886073 -395.22886073 Force two-norm initial, final = 0.278501 5.94086e-12 Force max component initial, final = 0.268581 5.08687e-12 Final line search alpha, max atom move = 1 5.08687e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73012 | 0.73012 | 0.73012 | 0.0 | 88.54 Neigh | 0.0035932 | 0.0035932 | 0.0035932 | 0.0 | 0.44 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.69 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.09 Other | | 0.06777 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 599765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599765 -395.22459 -395.22459 -2.0428881 -150.156 62.994863 81.032477 -395.22459 0 599800 -395.22483 -395.22483 -9.8591796 -11.748987 -16.704234 -1.1243175 -395.22483 0 599900 -395.22484 -395.22484 0.253188 0.22148391 0.28814151 0.24993857 -395.22484 0 600000 -395.22484 -395.22484 0.064356486 0.11632794 0.0041082537 0.072633265 -395.22484 0 600100 -395.22484 -395.22484 0.0069839237 0.0075851697 0.021678469 -0.0083118678 -395.22484 0 600200 -395.22484 -395.22484 0.00011942518 0.00013533158 0.00012094528 0.00010199869 -395.22484 0 600300 -395.22484 -395.22484 -2.2770947e-06 -2.2722372e-06 -2.1003637e-06 -2.4586834e-06 -395.22484 0 600301 -395.22484 -395.22484 -2.596646e-07 -1.7965107e-05 6.5522725e-06 1.0633841e-05 -395.22484 0 Loop time of 0.545455 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224589362 -395.224837225 -395.224837225 Force two-norm initial, final = 0.223615 2.64722e-08 Force max component initial, final = 0.180316 2.15791e-08 Final line search alpha, max atom move = 1 2.15791e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47921 | 0.47921 | 0.47921 | 0.0 | 87.85 Neigh | 0.0084035 | 0.0084035 | 0.0084035 | 0.0 | 1.54 Comm | 0.014765 | 0.014765 | 0.014765 | 0.0 | 2.71 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.08 Other | | 0.04253 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 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 : 600301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600301 -395.20313 -395.20313 51.781345 -46.258271 40.859382 160.74292 -395.20313 0 600400 -395.20363 -395.20363 -2.4123456 1.5318513 -4.7164512 -4.0524369 -395.20363 0 600500 -395.20364 -395.20364 -0.23258157 -0.25628961 -0.32406118 -0.11739394 -395.20364 0 600600 -395.20364 -395.20364 -0.0046661816 -0.050390663 0.0026961675 0.033695951 -395.20364 0 600623 -395.20364 -395.20364 0.1131533 0.072733073 0.073293829 0.193433 -395.20364 0 Loop time of 0.352308 on 1 procs for 322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.203125911 -395.203636878 -395.203636878 Force two-norm initial, final = 0.218549 0.000269106 Force max component initial, final = 0.193031 0.000232269 Final line search alpha, max atom move = 1 0.000232269 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28715 | 0.28715 | 0.28715 | 0.0 | 81.51 Neigh | 0.028727 | 0.028727 | 0.028727 | 0.0 | 8.15 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 3.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.08 Other | | 0.02546 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 600623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600623 -395.16706 -395.16706 75.723338 -1.2334399 -0.21793511 228.62139 -395.16706 0 600700 -395.16793 -395.16793 6.311591 1.4163311 15.778821 1.7396215 -395.16793 0 600800 -395.16794 -395.16794 -0.08833768 -0.30156618 0.64320963 -0.60665649 -395.16794 0 600900 -395.16794 -395.16794 0.098097817 0.13197815 0.070612754 0.091702546 -395.16794 0 601000 -395.16794 -395.16794 -0.00039032423 -0.0013057065 -0.0025480316 0.0026827655 -395.16794 0 601100 -395.16794 -395.16794 -1.8981748e-06 -1.9148185e-07 -4.8334284e-06 -6.6961405e-07 -395.16794 0 601200 -395.16794 -395.16794 -3.3657039e-07 -5.0685306e-07 -2.0688761e-07 -2.9597049e-07 -395.16794 0 601263 -395.16794 -395.16794 -6.4783579e-09 -3.7081278e-09 -6.2612058e-09 -9.4657401e-09 -395.16794 0 Loop time of 0.673909 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.167057185 -395.167938575 -395.167938575 Force two-norm initial, final = 0.288583 1.71663e-11 Force max component initial, final = 0.274563 1.13666e-11 Final line search alpha, max atom move = 1 1.13666e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58045 | 0.58045 | 0.58045 | 0.0 | 86.13 Neigh | 0.022016 | 0.022016 | 0.022016 | 0.0 | 3.27 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.78 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.08 Other | | 0.05203 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 45 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 : 601263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601263 -395.12274 -395.12274 114.47565 58.827959 -39.215961 323.81494 -395.12274 0 601300 -395.12432 -395.12432 9.3739923 11.085824 5.3072484 11.728905 -395.12432 0 601400 -395.12442 -395.12442 -0.12220315 -0.03633428 -0.16905774 -0.16121744 -395.12442 0 601500 -395.12442 -395.12442 0.42934635 0.87071745 0.18341707 0.23390452 -395.12442 0 601600 -395.12442 -395.12442 0.29479997 0.40435638 0.17766028 0.30238324 -395.12442 0 601700 -395.12442 -395.12442 -0.0097992978 0.16518665 -0.2829615 0.088376959 -395.12442 0 601800 -395.12442 -395.12442 -0.0026986394 -0.027708824 -0.011706589 0.031319494 -395.12442 0 601900 -395.12442 -395.12442 0.00062452519 0.0025284404 0.0079444353 -0.0085993001 -395.12442 0 602000 -395.12442 -395.12442 3.8063377e-06 2.1919502e-05 -4.7486032e-06 -5.7518858e-06 -395.12442 0 602100 -395.12442 -395.12442 9.6035265e-08 1.3191048e-08 1.8734588e-07 8.7568869e-08 -395.12442 0 602109 -395.12442 -395.12442 -2.5323086e-09 1.5520267e-09 -4.576612e-09 -4.5723404e-09 -395.12442 0 Loop time of 0.909797 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122744569 -395.124420769 -395.124420769 Force two-norm initial, final = 0.414564 3.59501e-11 Force max component initial, final = 0.388927 7.11861e-12 Final line search alpha, max atom move = 1 7.11861e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77649 | 0.77649 | 0.77649 | 0.0 | 85.35 Neigh | 0.036021 | 0.036021 | 0.036021 | 0.0 | 3.96 Comm | 0.025615 | 0.025615 | 0.025615 | 0.0 | 2.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.07074 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602109 -395.07796 -395.07796 103.04949 73.595447 -72.439289 307.99232 -395.07796 0 602200 -395.07932 -395.07932 2.6405842 2.6404078 2.6382795 2.6430653 -395.07932 0 602300 -395.07934 -395.07934 -0.14868475 -0.20359244 0.30269343 -0.54515525 -395.07934 0 602400 -395.07934 -395.07934 -0.36987697 -0.70038645 -0.15790973 -0.25133474 -395.07934 0 602500 -395.07934 -395.07934 -0.1346488 0.19046338 -0.24556423 -0.34884555 -395.07934 0 602600 -395.07934 -395.07934 0.010073443 0.0032294102 0.015930676 0.011060243 -395.07934 0 602700 -395.07934 -395.07934 8.9465148e-06 1.0938183e-05 -5.4265737e-05 7.0167099e-05 -395.07934 0 602800 -395.07934 -395.07934 6.2053561e-07 1.661195e-06 9.094629e-10 1.995023e-07 -395.07934 0 602890 -395.07934 -395.07934 -2.2304347e-09 -1.1801567e-09 5.1378771e-09 -1.0649024e-08 -395.07934 0 Loop time of 0.860846 on 1 procs for 781 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.077961247 -395.079343706 -395.079343706 Force two-norm initial, final = 0.404008 1.58354e-11 Force max component initial, final = 0.369989 1.27908e-11 Final line search alpha, max atom move = 1 1.27908e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7351 | 0.7351 | 0.7351 | 0.0 | 85.39 Neigh | 0.03125 | 0.03125 | 0.03125 | 0.0 | 3.63 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 2.86 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.06897 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 602890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602890 -395.0328 -395.0328 56.451557 39.625437 -91.977384 221.70662 -395.0328 0 602900 -395.03328 -395.03328 -5.957453 -42.713114 -28.883296 53.72405 -395.03328 0 603000 -395.03344 -395.03344 -1.270019 -0.37342881 5.2672676 -8.7038958 -395.03344 0 603100 -395.03344 -395.03344 -0.054890166 -0.27311649 -0.12696355 0.23540954 -395.03344 0 603200 -395.03344 -395.03344 -0.026663108 0.018986068 -0.066156972 -0.03281842 -395.03344 0 603300 -395.03344 -395.03344 -0.085104321 -0.056570576 -0.084820464 -0.11392192 -395.03344 0 603400 -395.03344 -395.03344 6.2719924e-07 -0.00021792271 0.00026234265 -4.2538344e-05 -395.03344 0 603500 -395.03344 -395.03344 -9.4631689e-08 -6.6195125e-07 -3.587629e-07 7.3681908e-07 -395.03344 0 603600 -395.03344 -395.03344 1.4389127e-08 8.6052296e-10 5.7832763e-09 3.6523581e-08 -395.03344 0 603696 -395.03344 -395.03344 -3.6942229e-09 -1.8486746e-09 -7.9563362e-09 -1.2776579e-09 -395.03344 0 Loop time of 0.868609 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032796301 -395.033444027 -395.033444027 Force two-norm initial, final = 0.300412 1.00125e-11 Force max component initial, final = 0.266376 9.56206e-12 Final line search alpha, max atom move = 1 9.56206e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75076 | 0.75076 | 0.75076 | 0.0 | 86.43 Neigh | 0.020871 | 0.020871 | 0.020871 | 0.0 | 2.40 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 2.84 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.09 Other | | 0.07139 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23910 ave 23910 max 23910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23910 Ave neighs/atom = 206.121 Neighbor list builds = 46 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 : 603696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603696 -394.98863 -394.98863 40.213259 23.390589 -87.711145 184.96033 -394.98863 0 603700 -394.98869 -394.98869 -48.837208 -91.694371 -99.091951 44.274699 -394.98869 0 603800 -394.98902 -394.98902 0.62695418 0.16700094 0.20277342 1.5110882 -394.98902 0 603900 -394.98902 -394.98902 -0.0047567245 0.044140779 -0.024145094 -0.034265859 -394.98902 0 604000 -394.98902 -394.98902 -5.5971739e-06 -6.3068033e-06 7.3638302e-06 -1.7848549e-05 -394.98902 0 604100 -394.98902 -394.98902 6.6927491e-08 7.8377799e-08 2.7907059e-08 9.4497616e-08 -394.98902 0 604200 -394.98902 -394.98902 9.4047541e-09 1.4990235e-08 5.2350426e-09 7.988985e-09 -394.98902 0 604300 -394.98902 -394.98902 1.8411158e-09 3.8587644e-09 8.1600509e-11 1.5829826e-09 -394.98902 0 604377 -394.98902 -394.98902 -1.6663877e-10 1.3784145e-09 1.1441389e-09 -3.0224697e-09 -394.98902 0 Loop time of 0.78473 on 1 procs for 681 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 = -394.988627921 -394.989022286 -394.989022286 Force two-norm initial, final = 0.252628 4.28105e-12 Force max component initial, final = 0.222245 3.63127e-12 Final line search alpha, max atom move = 1 3.63127e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67309 | 0.67309 | 0.67309 | 0.0 | 85.77 Neigh | 0.023397 | 0.023397 | 0.023397 | 0.0 | 2.98 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06505 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 604377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604377 -394.95011 -394.95011 47.041753 20.292254 -57.554548 178.38755 -394.95011 0 604400 -394.95037 -394.95037 -11.432627 -21.783578 4.4949488 -17.009251 -394.95037 0 604500 -394.95041 -394.95041 -0.058569669 -0.59794677 0.80765324 -0.38541547 -394.95041 0 604600 -394.95041 -394.95041 -0.2862301 -0.055235662 -0.23782124 -0.5656334 -394.95041 0 604700 -394.95041 -394.95041 0.028480159 -0.029324407 0.078014724 0.03675016 -394.95041 0 604800 -394.95041 -394.95041 0.0022095745 0.061330159 -0.0057353612 -0.048966074 -394.95041 0 604813 -394.95041 -394.95041 -0.0020574294 -0.013078676 0.035134696 -0.028228308 -394.95041 0 Loop time of 0.504047 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.95010619 -394.950412286 -394.950412286 Force two-norm initial, final = 0.230011 5.67777e-05 Force max component initial, final = 0.214363 4.22298e-05 Final line search alpha, max atom move = 1 4.22298e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42245 | 0.42245 | 0.42245 | 0.0 | 83.81 Neigh | 0.026498 | 0.026498 | 0.026498 | 0.0 | 5.26 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 2.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.09 Other | | 0.03976 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604813 -394.92193 -394.92193 61.046232 25.663446 -19.011582 176.48683 -394.92193 0 604900 -394.92217 -394.92217 -0.97532092 -1.13955 -1.0864727 -0.69994005 -394.92217 0 605000 -394.92217 -394.92217 0.078793294 0.1440915 0.13871515 -0.046426761 -394.92217 0 605100 -394.92217 -394.92217 -0.020962162 -0.035152063 0.015270692 -0.043005116 -394.92217 0 605200 -394.92217 -394.92217 -0.00036992299 0.0052988663 0.0029522137 -0.009360849 -394.92217 0 605299 -394.92217 -394.92217 4.3344075e-05 8.1865843e-05 2.9622502e-07 4.7870158e-05 -394.92217 0 Loop time of 0.594399 on 1 procs for 486 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921928973 -394.922170908 -394.922170908 Force two-norm initial, final = 0.217671 1.1438e-07 Force max component initial, final = 0.212097 9.83926e-08 Final line search alpha, max atom move = 1 9.83926e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50018 | 0.50018 | 0.50018 | 0.0 | 84.15 Neigh | 0.026832 | 0.026832 | 0.026832 | 0.0 | 4.51 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 2.95 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.08 Other | | 0.04927 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 605299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605299 -394.90731 -394.90731 68.863446 28.474541 16.345968 161.76983 -394.90731 0 605300 -394.90732 -394.90732 -42.540904 -63.699175 -71.817207 7.8936718 -394.90732 0 605400 -394.90746 -394.90746 -0.87434281 -1.1381996 -0.68788084 -0.79694796 -394.90746 0 605500 -394.90746 -394.90746 -0.33269828 0.28844281 -0.95834535 -0.32819231 -394.90746 0 605600 -394.90746 -394.90746 -0.0041685755 -0.0027389853 -0.0014308213 -0.0083359199 -394.90746 0 605661 -394.90746 -394.90746 0.00062540005 0.00014531393 0.0028679045 -0.0011370183 -394.90746 0 Loop time of 0.429543 on 1 procs for 362 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907305067 -394.907463622 -394.907463622 Force two-norm initial, final = 0.199437 3.93695e-06 Force max component initial, final = 0.194431 3.44751e-06 Final line search alpha, max atom move = 1 3.44751e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.361 | 0.361 | 0.361 | 0.0 | 84.04 Neigh | 0.019823 | 0.019823 | 0.019823 | 0.0 | 4.61 Comm | 0.012686 | 0.012686 | 0.012686 | 0.0 | 2.95 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.08 Other | | 0.03559 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605661 -394.90708 -394.90708 63.206873 16.907465 49.37723 123.33592 -394.90708 0 605700 -394.90715 -394.90715 -5.8857194 -3.1509756 5.6086852 -20.114868 -394.90715 0 605800 -394.90716 -394.90716 -0.48877846 -0.27886706 -0.8227887 -0.36467962 -394.90716 0 605900 -394.90716 -394.90716 -0.33264359 -0.56777904 -0.22553126 -0.20462046 -394.90716 0 606000 -394.90716 -394.90716 -0.12063263 -0.063716747 -0.12283532 -0.17534582 -394.90716 0 606100 -394.90716 -394.90716 0.0086382359 0.046765971 -0.0042674778 -0.016583786 -394.90716 0 606200 -394.90716 -394.90716 0.13861478 0.18107892 0.12732614 0.10743927 -394.90716 0 606300 -394.90716 -394.90716 -0.00049849038 -0.0074641967 0.0061480874 -0.00017936184 -394.90716 0 606400 -394.90716 -394.90716 -8.8338246e-05 -0.008227268 -0.00097174704 0.0089340003 -394.90716 0 606500 -394.90716 -394.90716 1.1649381e-06 -1.427685e-06 -5.1128166e-07 5.433781e-06 -394.90716 0 606600 -394.90716 -394.90716 4.9606568e-09 1.180948e-08 5.8074793e-09 -2.7349893e-09 -394.90716 0 606700 -394.90716 -394.90716 -4.6410519e-10 1.7954655e-10 -1.0482227e-09 -5.2363946e-10 -394.90716 0 606701 -394.90716 -394.90716 4.4801199e-09 6.707743e-09 3.8707129e-09 2.8619037e-09 -394.90716 0 Loop time of 1.19519 on 1 procs for 1040 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907082404 -394.90716186 -394.90716186 Force two-norm initial, final = 0.161814 1.03051e-11 Force max component initial, final = 0.148254 8.06394e-12 Final line search alpha, max atom move = 1 8.06394e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 86.61 Neigh | 0.022173 | 0.022173 | 0.022173 | 0.0 | 1.86 Comm | 0.034019 | 0.034019 | 0.034019 | 0.0 | 2.85 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.09 Other | | 0.1025 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 44 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 : 606701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606701 -394.91965 -394.91965 46.56928 -8.0048398 81.31274 66.399939 -394.91965 0 606800 -394.91971 -394.91971 -0.59942695 -1.2789863 -1.4508026 0.93150802 -394.91971 0 606900 -394.91971 -394.91971 -0.57732966 -0.91124227 0.054248895 -0.8749956 -394.91971 0 607000 -394.91971 -394.91971 0.17645175 0.10299947 0.20595795 0.22039782 -394.91971 0 607022 -394.91971 -394.91971 0.025761711 -0.010508545 0.063765362 0.024028316 -394.91971 0 Loop time of 0.360287 on 1 procs for 321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.919650174 -394.91971465 -394.91971465 Force two-norm initial, final = 0.129015 9.84443e-05 Force max component initial, final = 0.0977494 7.66528e-05 Final line search alpha, max atom move = 1 7.66528e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31218 | 0.31218 | 0.31218 | 0.0 | 86.65 Neigh | 0.0074356 | 0.0074356 | 0.0074356 | 0.0 | 2.06 Comm | 0.010112 | 0.010112 | 0.010112 | 0.0 | 2.81 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.09 Other | | 0.03016 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607022 -394.94168 -394.94168 26.134329 -34.643326 108.87594 4.1703701 -394.94168 0 607100 -394.94182 -394.94182 -1.2836849 -0.64212287 -2.266067 -0.9428649 -394.94182 0 607200 -394.94182 -394.94182 -0.10784559 -0.20015105 -0.08527629 -0.038109435 -394.94182 0 607300 -394.94182 -394.94182 0.0005830542 -0.00047770409 0.0011255461 0.0011013206 -394.94182 0 607400 -394.94182 -394.94182 -2.7195043e-07 8.5988031e-06 2.0943082e-05 -3.0357736e-05 -394.94182 0 607500 -394.94182 -394.94182 1.761919e-08 -7.1393775e-09 2.985203e-08 3.0144917e-08 -394.94182 0 607518 -394.94182 -394.94182 1.5187746e-09 1.0944182e-09 7.7355264e-09 -4.2736209e-09 -394.94182 0 Loop time of 0.528896 on 1 procs for 496 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.941680748 -394.941817804 -394.941817804 Force two-norm initial, final = 0.142472 1.28962e-11 Force max component initial, final = 0.130891 9.29837e-12 Final line search alpha, max atom move = 1 9.29837e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46444 | 0.46444 | 0.46444 | 0.0 | 87.81 Neigh | 0.0044467 | 0.0044467 | 0.0044467 | 0.0 | 0.84 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.80 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.08 Other | | 0.04464 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607518 -394.96937 -394.96937 -3.2903953 -55.832252 114.757 -68.795938 -394.96937 0 607600 -394.96971 -394.96971 -1.7757855 0.69055688 -1.6365864 -4.3813269 -394.96971 0 607700 -394.96971 -394.96971 0.69022995 1.5162913 0.49849182 0.055906762 -394.96971 0 607800 -394.96971 -394.96971 0.57760253 -0.05669798 0.23169024 1.5578153 -394.96971 0 607900 -394.96971 -394.96971 -0.020230218 -0.033746847 -0.047387471 0.020443665 -394.96971 0 608000 -394.96971 -394.96971 -0.011838855 -0.01143426 -0.013372286 -0.010710017 -394.96971 0 608100 -394.96971 -394.96971 -0.00032214499 -0.00061969956 -5.1316182e-05 -0.00029541924 -394.96971 0 608200 -394.96971 -394.96971 -0.00010154064 -0.00010617687 -0.00012069357 -7.7751478e-05 -394.96971 0 608300 -394.96971 -394.96971 -1.3152583e-09 1.3730335e-08 1.2907423e-08 -3.0583533e-08 -394.96971 0 608306 -394.96971 -394.96971 -1.5835897e-08 -1.1644392e-08 -1.6656152e-08 -1.9207148e-08 -394.96971 0 Loop time of 0.847617 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 = -394.969369876 -394.969708758 -394.969708758 Force two-norm initial, final = 0.182336 4.33638e-11 Force max component initial, final = 0.137962 2.30928e-11 Final line search alpha, max atom move = 1 2.30928e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73327 | 0.73327 | 0.73327 | 0.0 | 86.51 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 2.15 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 2.85 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07105 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 Neighbor list builds = 38 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 : 608306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608306 -394.99993 -394.99993 -50.472326 -77.4791 94.246908 -168.18479 -394.99993 0 608400 -395.00082 -395.00082 -0.39774716 -1.5837704 2.0841114 -1.6935825 -395.00082 0 608500 -395.00083 -395.00083 -2.1459018 -2.3305792 -2.102696 -2.0044303 -395.00083 0 608600 -395.00083 -395.00083 0.056553141 -0.075882592 0.20364172 0.041900295 -395.00083 0 608700 -395.00083 -395.00083 0.007178348 0.021767701 0.01286051 -0.013093167 -395.00083 0 608800 -395.00083 -395.00083 2.9179807e-06 -4.0948701e-05 3.2687111e-05 1.7015532e-05 -395.00083 0 608900 -395.00083 -395.00083 -3.1020927e-08 -1.1452285e-07 1.8094438e-07 -1.5948431e-07 -395.00083 0 609000 -395.00083 -395.00083 1.638462e-09 -1.0624306e-09 7.0154323e-10 5.2762732e-09 -395.00083 0 609040 -395.00083 -395.00083 3.0365129e-09 2.7009413e-09 3.1273853e-09 3.2812121e-09 -395.00083 0 Loop time of 0.811377 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.999928502 -395.000830386 -395.000830386 Force two-norm initial, final = 0.261806 8.73365e-12 Force max component initial, final = 0.202185 3.94495e-12 Final line search alpha, max atom move = 1 3.94495e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69078 | 0.69078 | 0.69078 | 0.0 | 85.14 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 3.52 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.09 Other | | 0.06751 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609040 -395.03346 -395.03346 -111.72102 -96.457811 50.738316 -289.44357 -395.03346 0 609100 -395.0353 -395.0353 -2.9801442 -7.688047 -6.4119855 5.1595997 -395.0353 0 609200 -395.0354 -395.0354 6.035616 7.1155298 2.32857 8.6627482 -395.0354 0 609300 -395.03541 -395.03541 -0.54386061 -0.29835787 -0.5044712 -0.82875274 -395.03541 0 609400 -395.03541 -395.03541 -0.013702527 -0.0066416098 -0.13947114 0.10500516 -395.03541 0 609500 -395.03541 -395.03541 -0.011921273 -0.0089285689 -0.008494881 -0.01834037 -395.03541 0 609600 -395.03541 -395.03541 -0.010566129 -0.015347205 -0.011212354 -0.0051388288 -395.03541 0 609700 -395.03541 -395.03541 -0.063102395 -0.082363081 -0.048586466 -0.058357639 -395.03541 0 609800 -395.03541 -395.03541 -0.00029656909 -0.0061825799 -0.0016820229 0.0069748955 -395.03541 0 609900 -395.03541 -395.03541 -1.4192374e-07 -5.700823e-08 -9.6185701e-08 -2.7257728e-07 -395.03541 0 609976 -395.03541 -395.03541 -3.8164007e-09 -9.5374405e-09 -3.0055752e-09 1.0938136e-09 -395.03541 0 Loop time of 1.02206 on 1 procs for 936 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033455572 -395.03540762 -395.03540762 Force two-norm initial, final = 0.387916 1.96954e-11 Force max component initial, final = 0.347905 1.14614e-11 Final line search alpha, max atom move = 1 1.14614e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87629 | 0.87629 | 0.87629 | 0.0 | 85.74 Neigh | 0.029829 | 0.029829 | 0.029829 | 0.0 | 2.92 Comm | 0.029706 | 0.029706 | 0.029706 | 0.0 | 2.91 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.0852 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 609976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609976 -395.06878 -395.06878 -98.825019 -35.040611 0.64039112 -262.07484 -395.06878 0 610000 -395.06994 -395.06994 12.360267 -33.368957 48.026575 22.423182 -395.06994 0 610100 -395.07009 -395.07009 -0.90977171 -0.89087721 -0.070685423 -1.7677525 -395.07009 0 610200 -395.07009 -395.07009 -0.3235439 -1.2277065 0.86704554 -0.60997071 -395.07009 0 610300 -395.07009 -395.07009 0.4566742 0.35195442 0.15653527 0.8615329 -395.07009 0 610400 -395.07009 -395.07009 0.34173349 0.3197294 0.30781633 0.39765472 -395.07009 0 610500 -395.07009 -395.07009 0.0033512134 0.010790689 -0.043804772 0.043067724 -395.07009 0 610600 -395.07009 -395.07009 0.00029018577 -0.00053509591 -0.0026032649 0.0040089182 -395.07009 0 610700 -395.07009 -395.07009 -0.0026455882 -0.0032544024 -0.0023073471 -0.002375015 -395.07009 0 610800 -395.07009 -395.07009 -1.4727247e-06 -4.8005006e-06 -9.5925403e-06 9.9748669e-06 -395.07009 0 610900 -395.07009 -395.07009 -4.8607054e-08 2.0975268e-08 -6.6999102e-08 -9.9797329e-08 -395.07009 0 611000 -395.07009 -395.07009 -2.2953779e-09 -3.3600201e-09 -2.3285405e-09 -1.1975731e-09 -395.07009 0 611052 -395.07009 -395.07009 -9.6617074e-10 1.9693179e-09 -9.7327748e-10 -3.8945527e-09 -395.07009 0 Loop time of 1.1316 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068775271 -395.070093597 -395.070093597 Force two-norm initial, final = 0.331706 5.46887e-12 Force max component initial, final = 0.314923 4.68047e-12 Final line search alpha, max atom move = 1 4.68047e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96762 | 0.96762 | 0.96762 | 0.0 | 85.51 Neigh | 0.037244 | 0.037244 | 0.037244 | 0.0 | 3.29 Comm | 0.032884 | 0.032884 | 0.032884 | 0.0 | 2.91 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.09 Other | | 0.09263 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 611052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611052 -395.09675 -395.09675 -65.883498 39.944587 -44.924217 -192.67086 -395.09675 0 611100 -395.09736 -395.09736 -12.502666 -26.9889 -7.982314 -2.5367845 -395.09736 0 611200 -395.09741 -395.09741 0.47856704 0.32499484 0.36135471 0.74935158 -395.09741 0 611300 -395.09741 -395.09741 0.012141207 -0.021822297 0.028979484 0.029266434 -395.09741 0 611400 -395.09741 -395.09741 0.0026298208 0.01028482 -0.005391772 0.0029964144 -395.09741 0 611429 -395.09741 -395.09741 0.0035809896 0.004359287 0.0021577176 0.0042259641 -395.09741 0 Loop time of 0.419435 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.09675464 -395.097412217 -395.097412217 Force two-norm initial, final = 0.251438 7.75381e-06 Force max component initial, final = 0.231475 5.23572e-06 Final line search alpha, max atom move = 1 5.23572e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34467 | 0.34467 | 0.34467 | 0.0 | 82.17 Neigh | 0.028097 | 0.028097 | 0.028097 | 0.0 | 6.70 Comm | 0.012886 | 0.012886 | 0.012886 | 0.0 | 3.07 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.09 Other | | 0.03334 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 611429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611429 -395.11315 -395.11315 -13.247102 158.97703 -68.878167 -129.84017 -395.11315 0 611500 -395.11346 -395.11346 0.5336627 1.5782897 1.1826462 -1.1599478 -395.11346 0 611600 -395.11347 -395.11347 -0.045025858 -0.24640134 -0.042746359 0.15407013 -395.11347 0 611700 -395.11347 -395.11347 0.14099782 0.075859073 0.22668303 0.12045136 -395.11347 0 611800 -395.11347 -395.11347 0.0016565755 0.034246839 -0.017028938 -0.012248175 -395.11347 0 611900 -395.11347 -395.11347 1.5603159e-05 0.00030877881 -0.00014700302 -0.00011496632 -395.11347 0 612000 -395.11347 -395.11347 6.6561804e-07 -3.940989e-06 2.4757958e-06 3.4620474e-06 -395.11347 0 612100 -395.11347 -395.11347 -4.7206822e-07 -2.0828222e-07 -8.3121161e-07 -3.7671085e-07 -395.11347 0 612187 -395.11347 -395.11347 2.1854031e-09 2.6648062e-09 -2.4268002e-09 6.3182033e-09 -395.11347 0 Loop time of 0.777373 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113146473 -395.113470019 -395.113470019 Force two-norm initial, final = 0.263357 9.36534e-12 Force max component initial, final = 0.190968 7.59072e-12 Final line search alpha, max atom move = 1 7.59072e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66847 | 0.66847 | 0.66847 | 0.0 | 85.99 Neigh | 0.021533 | 0.021533 | 0.021533 | 0.0 | 2.77 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.09 Other | | 0.06409 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612187 -395.11801 -395.11801 42.154578 250.72666 -67.469657 -56.793275 -395.11801 0 612200 -395.1181 -395.1181 -24.684865 -3.4955946 -35.632899 -34.9261 -395.1181 0 612300 -395.11812 -395.11812 0.65937675 0.52514325 0.9421429 0.51084411 -395.11812 0 612400 -395.11812 -395.11812 0.09582148 0.16515145 0.065191293 0.057121693 -395.11812 0 612500 -395.11812 -395.11812 0.029168724 0.0044093554 0.023562448 0.059534367 -395.11812 0 612600 -395.11812 -395.11812 -0.021429516 0.11652419 -0.073173346 -0.10763939 -395.11812 0 612700 -395.11812 -395.11812 0.013348884 0.0023264647 0.035101823 0.002618365 -395.11812 0 612800 -395.11812 -395.11812 0.0013083275 0.0012457162 0.0008701164 0.0018091499 -395.11812 0 612900 -395.11812 -395.11812 -0.0020253322 -0.0020594847 -0.0020031626 -0.0020133492 -395.11812 0 613000 -395.11812 -395.11812 -4.3352817e-08 5.6383071e-07 -9.0165539e-07 2.0776623e-07 -395.11812 0 613100 -395.11812 -395.11812 -7.6084118e-08 -4.0225009e-08 -9.6338025e-08 -9.168932e-08 -395.11812 0 613122 -395.11812 -395.11812 3.7972278e-09 4.0811208e-09 5.8171934e-09 1.4933694e-09 -395.11812 0 Loop time of 0.960504 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118011019 -395.11811986 -395.11811986 Force two-norm initial, final = 0.319535 9.87966e-12 Force max component initial, final = 0.301162 6.98893e-12 Final line search alpha, max atom move = 1 6.98893e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84055 | 0.84055 | 0.84055 | 0.0 | 87.51 Neigh | 0.0092537 | 0.0092537 | 0.0092537 | 0.0 | 0.96 Comm | 0.027246 | 0.027246 | 0.027246 | 0.0 | 2.84 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.09 Other | | 0.08236 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 613122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613122 -395.11467 -395.11467 49.38768 210.62288 -64.346073 1.8862347 -395.11467 0 613200 -395.11473 -395.11473 -0.24478627 -0.26714498 0.2287382 -0.69595204 -395.11473 0 613300 -395.11473 -395.11473 -0.90476066 -1.5701323 -0.73246934 -0.41168037 -395.11473 0 613400 -395.11473 -395.11473 -0.44061142 -0.60748699 -0.05226389 -0.66208337 -395.11473 0 613500 -395.11473 -395.11473 3.9638257e-05 -0.00018460988 0.0024522454 -0.0021487207 -395.11473 0 613600 -395.11473 -395.11473 0.00015674492 0.00018783022 0.00012582774 0.00015657681 -395.11473 0 613700 -395.11473 -395.11473 -3.3701996e-06 -4.7917869e-06 -2.6241437e-06 -2.6946682e-06 -395.11473 0 613800 -395.11473 -395.11473 -3.5233054e-09 -4.2604885e-09 -2.266808e-09 -4.0426198e-09 -395.11473 0 613900 -395.11473 -395.11473 -4.1736079e-09 -3.2249811e-09 -2.5616452e-09 -6.7341973e-09 -395.11473 0 613906 -395.11473 -395.11473 5.4478585e-09 3.7972621e-09 4.2002154e-09 8.3460981e-09 -395.11473 0 Loop time of 0.793482 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114669004 -395.114734131 -395.114734131 Force two-norm initial, final = 0.264946 1.2214e-11 Force max component initial, final = 0.252999 1.00265e-11 Final line search alpha, max atom move = 1 1.00265e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69828 | 0.69828 | 0.69828 | 0.0 | 88.00 Neigh | 0.0035901 | 0.0035901 | 0.0035901 | 0.0 | 0.45 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 2.83 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.0683 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 613906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613906 -395.10643 -395.10643 41.577137 127.32771 -60.282522 57.686222 -395.10643 0 614000 -395.10661 -395.10661 -0.19109623 -0.18767105 -0.39892582 0.013308201 -395.10661 0 614100 -395.10661 -395.10661 -0.52834848 -0.25823819 -0.9997714 -0.32703585 -395.10661 0 614200 -395.10661 -395.10661 -0.080413868 -0.019947908 -0.025001076 -0.19629262 -395.10661 0 614300 -395.10661 -395.10661 -0.093053443 -0.10589813 -0.026514242 -0.14674795 -395.10661 0 614400 -395.10661 -395.10661 -0.0034831972 -0.0025185554 -0.002642838 -0.0052881982 -395.10661 0 614500 -395.10661 -395.10661 0.00038711191 0.00068890493 0.00048059667 -8.1658775e-06 -395.10661 0 614600 -395.10661 -395.10661 1.8481323e-07 -5.1655411e-08 -2.1051869e-06 2.711282e-06 -395.10661 0 614700 -395.10661 -395.10661 4.9212352e-08 7.5047214e-08 3.3176897e-08 3.9412943e-08 -395.10661 0 614800 -395.10661 -395.10661 -9.4512295e-09 -1.6531967e-08 -1.0962636e-08 -8.5908579e-10 -395.10661 0 614879 -395.10661 -395.10661 -9.6528965e-09 -1.3057993e-08 -1.1369645e-08 -4.5310508e-09 -395.10661 0 Loop time of 0.975115 on 1 procs for 973 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106429646 -395.10661104 -395.10661104 Force two-norm initial, final = 0.18653 2.42255e-11 Force max component initial, final = 0.152957 1.56853e-11 Final line search alpha, max atom move = 1 1.56853e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85551 | 0.85551 | 0.85551 | 0.0 | 87.73 Neigh | 0.0069129 | 0.0069129 | 0.0069129 | 0.0 | 0.71 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 2.87 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.09 Other | | 0.08361 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614879 -395.09355 -395.09355 23.959416 29.881282 -52.901908 94.898874 -395.09355 0 614900 -395.09386 -395.09386 9.043833 9.1349484 11.874791 6.1217595 -395.09386 0 615000 -395.09389 -395.09389 0.88365109 1.3515504 0.42209628 0.87730657 -395.09389 0 615100 -395.09389 -395.09389 -0.29785259 0.19792678 -1.3206582 0.22917366 -395.09389 0 615200 -395.09389 -395.09389 -0.049011506 -0.0026828059 0.20420929 -0.348561 -395.09389 0 615300 -395.09389 -395.09389 0.1353563 0.22219244 0.13693761 0.04693886 -395.09389 0 615400 -395.09389 -395.09389 0.028949406 0.079011077 -0.075782475 0.083619616 -395.09389 0 615500 -395.09389 -395.09389 0.02443202 0.038943464 0.0019766094 0.032375986 -395.09389 0 615593 -395.09389 -395.09389 0.00022278202 -0.0002756445 -0.00021972675 0.0011637173 -395.09389 0 Loop time of 0.781007 on 1 procs for 714 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.093551528 -395.093893425 -395.093893425 Force two-norm initial, final = 0.145961 2.2742e-06 Force max component initial, final = 0.114011 1.39802e-06 Final line search alpha, max atom move = 1 1.39802e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65637 | 0.65637 | 0.65637 | 0.0 | 84.04 Neigh | 0.011012 | 0.011012 | 0.011012 | 0.0 | 1.41 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 2.82 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.09 Other | | 0.09079 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615593 -395.07259 -395.07259 -19.301209 -105.8218 -50.729016 98.647184 -395.07259 0 615600 -395.07292 -395.07292 -25.01615 -30.989038 -19.53602 -24.523391 -395.07292 0 615700 -395.07299 -395.07299 -1.7647926 -1.8352218 -3.2924015 -0.16675443 -395.07299 0 615800 -395.07299 -395.07299 -0.47086747 -1.144774 -0.16742365 -0.10040478 -395.07299 0 615900 -395.07299 -395.07299 -0.14787249 -0.15790394 -0.17166588 -0.11404765 -395.07299 0 616000 -395.07299 -395.07299 0.0033992232 -0.032545161 0.039822997 0.0029198335 -395.07299 0 616100 -395.07299 -395.07299 0.0031113722 0.0038330122 0.0021327885 0.0033683159 -395.07299 0 616200 -395.07299 -395.07299 -0.00036449894 0.0010917084 -0.0021728441 -1.2361066e-05 -395.07299 0 616300 -395.07299 -395.07299 -4.6928862e-05 -4.5117893e-05 -4.8657483e-05 -4.7011209e-05 -395.07299 0 616400 -395.07299 -395.07299 2.1376707e-08 1.8471112e-08 1.5381628e-08 3.027738e-08 -395.07299 0 616462 -395.07299 -395.07299 -2.642609e-09 -4.6985053e-09 4.6205057e-09 -7.8498275e-09 -395.07299 0 Loop time of 0.883056 on 1 procs for 869 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072590796 -395.072985921 -395.072985921 Force two-norm initial, final = 0.194244 1.50553e-11 Force max component initial, final = 0.127143 9.42996e-12 Final line search alpha, max atom move = 1 9.42996e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76674 | 0.76674 | 0.76674 | 0.0 | 86.83 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 1.50 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 2.91 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.09 Other | | 0.07632 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616462 -395.03976 -395.03976 -60.991281 -232.61698 -58.421794 108.06494 -395.03976 0 616500 -395.04025 -395.04025 -26.302483 -15.785272 -31.466722 -31.655454 -395.04025 0 616600 -395.04026 -395.04026 1.3601709 1.9726962 0.096798878 2.0110175 -395.04026 0 616700 -395.04026 -395.04026 0.77629274 1.1038611 0.23956604 0.98545112 -395.04026 0 616800 -395.04026 -395.04026 0.41979897 0.14651362 0.4271222 0.68576108 -395.04026 0 616900 -395.04026 -395.04026 -0.031705683 -0.19027247 -0.24800914 0.34316456 -395.04026 0 617000 -395.04026 -395.04026 -1.4046071e-05 -5.4478467e-05 -4.8748988e-05 6.1089241e-05 -395.04026 0 617100 -395.04026 -395.04026 -5.2106591e-07 -6.8248089e-07 -8.0896502e-07 -7.1751824e-08 -395.04026 0 617200 -395.04026 -395.04026 -3.412483e-09 -1.3960367e-08 5.6481431e-10 3.158104e-09 -395.04026 0 617280 -395.04026 -395.04026 -2.580038e-09 9.9372066e-09 -4.5165278e-09 -1.3160793e-08 -395.04026 0 Loop time of 0.860596 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039762524 -395.040261347 -395.040261347 Force two-norm initial, final = 0.32343 2.10691e-11 Force max component initial, final = 0.279487 1.58084e-11 Final line search alpha, max atom move = 1 1.58084e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73813 | 0.73813 | 0.73813 | 0.0 | 85.77 Neigh | 0.020468 | 0.020468 | 0.020468 | 0.0 | 2.38 Comm | 0.025744 | 0.025744 | 0.025744 | 0.0 | 2.99 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.07528 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 617280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617280 -394.99586 -394.99586 -7.0579189 -179.00162 -55.67061 213.49847 -394.99586 0 617300 -394.99698 -394.99698 -8.1473272 -10.729897 -8.4924072 -5.2196778 -394.99698 0 617400 -394.9971 -394.9971 -0.45849385 -0.37352315 -0.7051799 -0.2967785 -394.9971 0 617500 -394.9971 -394.9971 0.34366389 0.94069143 -0.43179809 0.52209832 -394.9971 0 617600 -394.9971 -394.9971 -0.088532272 0.01596012 -0.29311347 0.011556533 -394.9971 0 617638 -394.9971 -394.9971 0.015389365 0.016804522 0.019646251 0.0097173211 -394.9971 0 Loop time of 0.407772 on 1 procs for 358 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.995860574 -394.997104552 -394.997104552 Force two-norm initial, final = 0.356984 3.54194e-05 Force max component initial, final = 0.256502 2.3604e-05 Final line search alpha, max atom move = 1 2.3604e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33144 | 0.33144 | 0.33144 | 0.0 | 81.28 Neigh | 0.029148 | 0.029148 | 0.029148 | 0.0 | 7.15 Comm | 0.012838 | 0.012838 | 0.012838 | 0.0 | 3.15 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.08 Other | | 0.03394 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 57 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 : 617638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617638 -394.96433 -394.96433 49.897157 45.310604 -97.346144 201.72701 -394.96433 0 617700 -394.96486 -394.96486 -4.2263493 -4.5367391 -4.9869878 -3.1553211 -394.96486 0 617800 -394.96487 -394.96487 -2.8703278 -2.0953069 -4.0886158 -2.4270605 -394.96487 0 617900 -394.96488 -394.96488 -0.9962589 -0.7572974 -1.670416 -0.5610633 -394.96488 0 618000 -394.96488 -394.96488 -1.7771249 -3.9929863 -2.0499144 0.7115259 -394.96488 0 618100 -394.96488 -394.96488 0.13791835 0.094399785 0.21147312 0.10788215 -394.96488 0 618200 -394.96488 -394.96488 -0.0762997 -0.068320908 -0.15024169 -0.010336505 -394.96488 0 618300 -394.96488 -394.96488 0.0011279459 0.0090492949 -0.0031114414 -0.002554016 -394.96488 0 618400 -394.96488 -394.96488 0.00039236337 0.0012038948 -0.00047356225 0.00044675754 -394.96488 0 618487 -394.96488 -394.96488 -2.17654e-06 -2.2220327e-06 -2.1790872e-06 -2.1285001e-06 -394.96488 0 Loop time of 0.92306 on 1 procs for 849 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.964332165 -394.964876948 -394.964876948 Force two-norm initial, final = 0.280499 4.63999e-09 Force max component initial, final = 0.242371 2.66995e-09 Final line search alpha, max atom move = 1 2.66995e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78898 | 0.78898 | 0.78898 | 0.0 | 85.47 Neigh | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.97 Comm | 0.026818 | 0.026818 | 0.026818 | 0.0 | 2.91 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07887 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618487 -394.91491 -394.91491 107.84814 -44.126264 -4.9214541 372.59215 -394.91491 0 618500 -394.91752 -394.91752 -80.531006 -99.382174 -137.20253 -5.0083159 -394.91752 0 618600 -394.91795 -394.91795 0.98340848 2.2764297 0.54315786 0.13063792 -394.91795 0 618700 -394.91797 -394.91797 -0.27753394 -0.62789175 0.20213093 -0.406841 -394.91797 0 618800 -394.91797 -394.91797 -0.047431305 -0.043506641 0.055610304 -0.15439758 -394.91797 0 618900 -394.91797 -394.91797 4.2433986e-05 -0.00074812644 0.0014099975 -0.0005345691 -394.91797 0 619000 -394.91797 -394.91797 4.685919e-07 -1.0543083e-05 -7.2735322e-06 1.922239e-05 -394.91797 0 619100 -394.91797 -394.91797 -1.2874561e-08 -8.5293908e-08 7.5814342e-08 -2.9144116e-08 -394.91797 0 619200 -394.91797 -394.91797 -4.9594786e-11 1.58883e-08 5.3341771e-09 -2.1371261e-08 -394.91797 0 619246 -394.91797 -394.91797 4.0158531e-09 5.4916657e-09 3.5945829e-09 2.9613108e-09 -394.91797 0 Loop time of 0.823603 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.914905146 -394.917969443 -394.917969443 Force two-norm initial, final = 0.47763 8.69635e-12 Force max component initial, final = 0.447711 6.60166e-12 Final line search alpha, max atom move = 1 6.60166e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 84.57 Neigh | 0.033125 | 0.033125 | 0.033125 | 0.0 | 4.02 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.06891 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619246 -394.87257 -394.87257 104.51117 -11.861005 -8.0098415 333.40434 -394.87257 0 619300 -394.87478 -394.87478 5.4857183 5.1413846 5.9670249 5.3487454 -394.87478 0 619400 -394.87486 -394.87486 7.3660029 8.74955 8.6948301 4.6536285 -394.87486 0 619500 -394.87486 -394.87486 0.14127662 0.19833756 0.13593609 0.089556202 -394.87486 0 619600 -394.87486 -394.87486 -0.045023335 -0.11000567 -0.30568444 0.28062011 -394.87486 0 619700 -394.87486 -394.87486 -0.0076149793 -0.012227209 -0.018622177 0.0080044482 -394.87486 0 619800 -394.87486 -394.87486 0.00016166001 0.0001131138 0.00011265229 0.00025921395 -394.87486 0 619879 -394.87486 -394.87486 -6.8679472e-06 -5.8683687e-06 -5.4234722e-06 -9.3120006e-06 -394.87486 0 Loop time of 0.624292 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872573273 -394.87485721 -394.87485721 Force two-norm initial, final = 0.424344 1.57294e-08 Force max component initial, final = 0.400725 1.11912e-08 Final line search alpha, max atom move = 1 1.11912e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53031 | 0.53031 | 0.53031 | 0.0 | 84.95 Neigh | 0.026516 | 0.026516 | 0.026516 | 0.0 | 4.25 Comm | 0.01812 | 0.01812 | 0.01812 | 0.0 | 2.90 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.04868 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 58 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 : 619879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619879 -394.83311 -394.83311 103.36961 1.8484098 -11.314342 319.57476 -394.83311 0 619900 -394.8348 -394.8348 -7.9484609 -10.731905 -10.875963 -2.2375145 -394.8348 0 620000 -394.83498 -394.83498 -0.65791657 -2.8620366 -2.1365051 3.024792 -394.83498 0 620100 -394.83498 -394.83498 0.1734565 0.64789914 -0.11655878 -0.010970855 -394.83498 0 620200 -394.83498 -394.83498 0.012111617 0.010024172 0.011056192 0.015254486 -394.83498 0 620300 -394.83498 -394.83498 5.8706501e-08 -1.2496983e-06 1.2893127e-06 1.3650513e-07 -394.83498 0 620383 -394.83498 -394.83498 9.8997732e-08 8.9766034e-08 1.2160437e-07 8.5622789e-08 -394.83498 0 Loop time of 0.511279 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.833107485 -394.834981034 -394.834981034 Force two-norm initial, final = 0.403818 2.2963e-10 Force max component initial, final = 0.384188 1.46224e-10 Final line search alpha, max atom move = 1 1.46224e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42686 | 0.42686 | 0.42686 | 0.0 | 83.49 Neigh | 0.029103 | 0.029103 | 0.029103 | 0.0 | 5.69 Comm | 0.015051 | 0.015051 | 0.015051 | 0.0 | 2.94 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.03975 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 64 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 : 620383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620383 -394.79777 -394.79777 112.37101 25.307803 -11.445718 323.25096 -394.79777 0 620400 -394.79923 -394.79923 -21.167795 31.92625 -34.939965 -60.489668 -394.79923 0 620500 -394.79944 -394.79944 1.059995 3.7908303 1.0739863 -1.6848316 -394.79944 0 620600 -394.79944 -394.79944 0.047878332 0.14012613 0.043664945 -0.040156077 -394.79944 0 620700 -394.79944 -394.79944 -0.0059966177 -0.00038095553 -0.019416145 0.0018072473 -394.79944 0 620800 -394.79944 -394.79944 -4.6422101e-06 4.7693681e-07 -1.8915935e-05 4.5123681e-06 -394.79944 0 620900 -394.79944 -394.79944 -6.1502659e-08 1.057513e-06 -5.8868057e-07 -6.5334044e-07 -394.79944 0 621000 -394.79944 -394.79944 -5.2576079e-09 -3.8080314e-09 -3.1179735e-09 -8.8468188e-09 -394.79944 0 621019 -394.79944 -394.79944 5.2290608e-11 -7.1862643e-10 2.4433573e-11 8.5106468e-10 -394.79944 0 Loop time of 0.640874 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797774902 -394.799442277 -394.799442277 Force two-norm initial, final = 0.406072 2.5981e-12 Force max component initial, final = 0.38869 1.02327e-12 Final line search alpha, max atom move = 1 1.02327e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5394 | 0.5394 | 0.5394 | 0.0 | 84.17 Neigh | 0.031619 | 0.031619 | 0.031619 | 0.0 | 4.93 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.05027 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 72 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 : 621019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621019 -394.76833 -394.76833 121.76608 60.160156 -8.951293 314.08936 -394.76833 0 621100 -394.76971 -394.76971 7.2607999 9.016401 4.4466235 8.3193753 -394.76971 0 621200 -394.76974 -394.76974 -0.04640676 0.37550466 -0.042652807 -0.47207213 -394.76974 0 621300 -394.76974 -394.76974 0.030272264 -0.15986989 -0.0045772335 0.25526391 -394.76974 0 621400 -394.76974 -394.76974 -0.32523921 -0.16666368 -0.52818702 -0.28086694 -394.76974 0 621500 -394.76974 -394.76974 -8.3231006e-05 -0.00016386665 -0.00043663987 0.0003508135 -394.76974 0 621512 -394.76974 -394.76974 -0.00039113892 -0.00029322263 -0.00053126056 -0.00034893357 -394.76974 0 Loop time of 0.505454 on 1 procs for 493 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768332291 -394.769735267 -394.769735267 Force two-norm initial, final = 0.397372 1.13285e-06 Force max component initial, final = 0.377758 6.39145e-07 Final line search alpha, max atom move = 1 6.39145e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41819 | 0.41819 | 0.41819 | 0.0 | 82.74 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 6.66 Comm | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.98 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.08 Other | | 0.03801 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 76 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 : 621512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621512 -394.74599 -394.74599 121.38988 88.875273 -5.5821085 280.87647 -394.74599 0 621600 -394.74699 -394.74699 4.8229188 4.1852064 10.786965 -0.5034147 -394.74699 0 621700 -394.747 -394.747 -0.70982817 -0.80445231 -1.1350444 -0.18998781 -394.747 0 621800 -394.74701 -394.74701 -0.0057470227 -0.0069681344 -0.0065552452 -0.0037176884 -394.74701 0 621900 -394.74701 -394.74701 -3.137119e-07 8.3921954e-06 2.4573787e-06 -1.179071e-05 -394.74701 0 621970 -394.74701 -394.74701 -3.2511676e-09 -4.2910899e-09 1.0136186e-08 -1.5598599e-08 -394.74701 0 Loop time of 0.468962 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745990704 -394.747005332 -394.747005332 Force two-norm initial, final = 0.363427 3.1266e-11 Force max component initial, final = 0.33789 1.87644e-11 Final line search alpha, max atom move = 1 1.87644e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39507 | 0.39507 | 0.39507 | 0.0 | 84.24 Neigh | 0.024324 | 0.024324 | 0.024324 | 0.0 | 5.19 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 2.88 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.08 Other | | 0.03562 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621970 -394.73143 -394.73143 104.89653 95.655703 -2.902318 221.93622 -394.73143 0 622000 -394.73192 -394.73192 3.4941392 2.5102914 0.49684409 7.475282 -394.73192 0 622100 -394.73198 -394.73198 -0.37584944 -0.6783363 -0.51484695 0.065634927 -394.73198 0 622200 -394.73198 -394.73198 -0.37703279 0.17473774 -0.90045592 -0.40538019 -394.73198 0 622300 -394.73198 -394.73198 -0.47754032 -0.8047352 0.015222435 -0.64310821 -394.73198 0 622400 -394.73199 -394.73199 0.041183904 0.041809199 0.058949708 0.022792805 -394.73199 0 622500 -394.73199 -394.73199 -0.0088221916 0.0071243711 -0.0032190476 -0.030371898 -394.73199 0 622600 -394.73199 -394.73199 -0.03975982 -0.046889599 -0.033004118 -0.039385743 -394.73199 0 622700 -394.73199 -394.73199 -1.0935247e-05 0.00081115818 -7.7731903e-05 -0.00076623202 -394.73199 0 622800 -394.73199 -394.73199 9.4472496e-07 -2.9335843e-05 -6.2608508e-06 3.8430869e-05 -394.73199 0 622900 -394.73199 -394.73199 9.6232713e-08 9.9167347e-08 9.6221981e-08 9.330881e-08 -394.73199 0 622930 -394.73199 -394.73199 3.1464107e-09 7.8886043e-09 -1.9293944e-08 2.0844572e-08 -394.73199 0 Loop time of 0.953893 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731426574 -394.731985165 -394.731985165 Force two-norm initial, final = 0.29604 6.97401e-11 Force max component initial, final = 0.267046 2.50811e-11 Final line search alpha, max atom move = 1 2.50811e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82861 | 0.82861 | 0.82861 | 0.0 | 86.87 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 2.49 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 2.76 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.07424 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 52 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 : 622930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622930 -394.72464 -394.72464 63.057189 62.681879 -5.0313627 131.52105 -394.72464 0 623000 -394.72479 -394.72479 -7.3572496 -10.355688 -10.340238 -1.3758232 -394.72479 0 623100 -394.7248 -394.7248 -0.076171273 0.41168623 -0.63792687 -0.0022731778 -394.7248 0 623200 -394.7248 -394.7248 0.00028309524 -0.0065051433 0.0052563082 0.0020981208 -394.7248 0 623300 -394.7248 -394.7248 -0.0023615861 -0.0018852255 -0.0028198847 -0.0023796481 -394.7248 0 623400 -394.7248 -394.7248 -5.1595608e-06 -5.4246752e-06 -5.0369858e-06 -5.0170214e-06 -394.7248 0 623500 -394.7248 -394.7248 -4.251059e-10 -3.9615582e-08 4.0721188e-09 3.4268145e-08 -394.7248 0 623590 -394.7248 -394.7248 3.9830435e-09 1.9614565e-09 2.1759494e-09 7.8117244e-09 -394.7248 0 Loop time of 0.672629 on 1 procs for 660 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724639963 -394.72480013 -394.72480013 Force two-norm initial, final = 0.177374 1.08178e-11 Force max component initial, final = 0.158283 9.40115e-12 Final line search alpha, max atom move = 1 9.40115e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58256 | 0.58256 | 0.58256 | 0.0 | 86.61 Neigh | 0.017581 | 0.017581 | 0.017581 | 0.0 | 2.61 Comm | 0.018468 | 0.018468 | 0.018468 | 0.0 | 2.75 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05332 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 36 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 : 623590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623590 -394.72517 -394.72517 8.0851168 5.7075513 -8.5486692 27.096468 -394.72517 0 623600 -394.72518 -394.72518 -8.3262841 -12.090191 -9.9153727 -2.9732886 -394.72518 0 623700 -394.72519 -394.72519 0.00057377444 0.23592955 0.03466503 -0.26887325 -394.72519 0 623800 -394.72519 -394.72519 -0.083758677 -0.4168651 -0.067986992 0.23357606 -394.72519 0 623900 -394.72519 -394.72519 -0.19642544 -0.22991262 -0.17948404 -0.17987964 -394.72519 0 624000 -394.72519 -394.72519 0.060846745 0.114423 0.027508292 0.040608948 -394.72519 0 624100 -394.72519 -394.72519 1.8114828e-05 1.2634534e-05 3.6203728e-05 5.5062212e-06 -394.72519 0 624200 -394.72519 -394.72519 6.2705422e-06 -1.504552e-05 3.9304293e-05 -5.4471457e-06 -394.72519 0 624300 -394.72519 -394.72519 -4.2357166e-09 -3.3012309e-09 -1.3558306e-08 4.1523867e-09 -394.72519 0 624359 -394.72519 -394.72519 -1.1685646e-09 6.7230217e-09 2.1362497e-09 -1.2364965e-08 -394.72519 0 Loop time of 0.799078 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725165792 -394.725189834 -394.725189834 Force two-norm initial, final = 0.0377341 1.77289e-11 Force max component initial, final = 0.0326136 1.48822e-11 Final line search alpha, max atom move = 1 1.48822e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70813 | 0.70813 | 0.70813 | 0.0 | 88.62 Neigh | 0.0030301 | 0.0030301 | 0.0030301 | 0.0 | 0.38 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 2.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.06561 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 624359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624359 -394.73301 -394.73301 -36.499811 -36.600205 -5.0808016 -67.818428 -394.73301 0 624400 -394.7332 -394.7332 -13.318138 -13.414986 -10.784861 -15.754568 -394.7332 0 624500 -394.73321 -394.73321 0.73861191 0.9394922 0.753842 0.52250154 -394.73321 0 624600 -394.73321 -394.73321 0.12727401 0.026724333 0.15090852 0.20418918 -394.73321 0 624700 -394.73321 -394.73321 0.016872608 -0.020381325 0.070360737 0.0006384111 -394.73321 0 624800 -394.73321 -394.73321 -0.00014667357 6.5958722e-05 0.00014252684 -0.00064850627 -394.73321 0 624846 -394.73321 -394.73321 -9.4995632e-06 -2.1057376e-05 6.8556093e-07 -8.1268747e-06 -394.73321 0 Loop time of 0.492332 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.733009584 -394.733210394 -394.733210394 Force two-norm initial, final = 0.10131 2.77246e-08 Force max component initial, final = 0.0816272 2.53439e-08 Final line search alpha, max atom move = 1 2.53439e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42626 | 0.42626 | 0.42626 | 0.0 | 86.58 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 2.90 Comm | 0.013565 | 0.013565 | 0.013565 | 0.0 | 2.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.08 Other | | 0.03771 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 624846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624846 -394.7486 -394.7486 -63.414414 -48.555458 5.7546391 -147.44242 -394.7486 0 624900 -394.74915 -394.74915 -1.6181701 11.920006 -9.5928383 -7.1816779 -394.74915 0 625000 -394.74917 -394.74917 0.42289086 0.077121866 0.81936976 0.37218094 -394.74917 0 625100 -394.74917 -394.74917 0.72768101 0.93931712 0.88562279 0.35810313 -394.74917 0 625200 -394.74917 -394.74917 -0.18310132 0.30079639 -0.32462005 -0.52548029 -394.74917 0 625300 -394.74917 -394.74917 0.029900177 0.0068392829 0.041217193 0.041644055 -394.74917 0 625400 -394.74917 -394.74917 -6.5655028e-05 -0.0011229679 0.0018705925 -0.00094458967 -394.74917 0 625500 -394.74917 -394.74917 -2.3253385e-05 -2.1069069e-05 -2.1888964e-05 -2.6802122e-05 -394.74917 0 625600 -394.74917 -394.74917 -1.7826068e-08 -3.5463125e-06 5.3019267e-06 -1.8090924e-06 -394.74917 0 625700 -394.74917 -394.74917 -1.2637623e-09 -2.2286272e-09 3.8555017e-09 -5.4181615e-09 -394.74917 0 625800 -394.74917 -394.74917 3.2105213e-09 3.3097911e-09 -4.3226316e-10 6.7540359e-09 -394.74917 0 625813 -394.74917 -394.74917 -2.3679571e-09 1.8917965e-09 -1.4458857e-09 -7.549782e-09 -394.74917 0 Loop time of 0.986114 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748596051 -394.749172211 -394.749172211 Force two-norm initial, final = 0.197674 9.61188e-12 Force max component initial, final = 0.177448 9.0862e-12 Final line search alpha, max atom move = 1 9.0862e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85838 | 0.85838 | 0.85838 | 0.0 | 87.05 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.36 Comm | 0.026706 | 0.026706 | 0.026706 | 0.0 | 2.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.07667 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 625813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625813 -394.77238 -394.77238 -78.834342 -38.958857 16.370298 -213.91447 -394.77238 0 625900 -394.77341 -394.77341 10.265776 7.1469595 16.182123 7.4682463 -394.77341 0 626000 -394.77342 -394.77342 0.20886984 -0.063230198 0.5428379 0.14700183 -394.77342 0 626100 -394.77342 -394.77342 0.079420453 0.55909734 -0.37728519 0.056449205 -394.77342 0 626200 -394.77342 -394.77342 -0.034731939 -0.082846799 -0.036602914 0.015253896 -394.77342 0 626300 -394.77342 -394.77342 -0.012650957 -0.0026845312 -0.019341062 -0.015927279 -394.77342 0 626400 -394.77342 -394.77342 3.093815e-05 1.0876202e-05 1.3744707e-05 6.819354e-05 -394.77342 0 626500 -394.77342 -394.77342 -4.4259105e-08 -1.7608908e-07 2.4808251e-07 -2.0477075e-07 -394.77342 0 626600 -394.77342 -394.77342 1.611385e-07 1.816105e-07 1.37905e-07 1.639e-07 -394.77342 0 626700 -394.77342 -394.77342 7.9502246e-09 1.4340339e-08 -1.4029896e-09 1.0913325e-08 -394.77342 0 626782 -394.77342 -394.77342 -4.1684697e-10 -1.8074408e-09 1.8302795e-09 -1.2733796e-09 -394.77342 0 Loop time of 1.03233 on 1 procs for 969 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772383484 -394.773417449 -394.773417449 Force two-norm initial, final = 0.275373 3.69833e-12 Force max component initial, final = 0.257409 2.20185e-12 Final line search alpha, max atom move = 1 2.20185e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89277 | 0.89277 | 0.89277 | 0.0 | 86.48 Neigh | 0.028926 | 0.028926 | 0.028926 | 0.0 | 2.80 Comm | 0.028494 | 0.028494 | 0.028494 | 0.0 | 2.76 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.08 Other | | 0.08112 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626782 -394.80466 -394.80466 -91.293276 -23.68915 20.583111 -270.77379 -394.80466 0 626800 -394.80596 -394.80596 -8.4893073 -13.212662 -10.034502 -2.2207581 -394.80596 0 626900 -394.80616 -394.80616 3.1492051 1.6723045 3.6941857 4.0811252 -394.80616 0 627000 -394.80617 -394.80617 -0.35612447 0.46608401 -2.1669493 0.63249185 -394.80617 0 627100 -394.80617 -394.80617 0.18337936 0.25234787 0.14986393 0.14792627 -394.80617 0 627200 -394.80617 -394.80617 -0.010290981 -0.087090187 -0.015010565 0.07122781 -394.80617 0 627300 -394.80617 -394.80617 -0.00018595839 -0.00020986934 -0.00035418095 6.1751164e-06 -394.80617 0 627400 -394.80617 -394.80617 -1.2833682e-05 -2.3114759e-05 -1.9654942e-05 4.2686555e-06 -394.80617 0 627500 -394.80617 -394.80617 -2.0283522e-07 1.811619e-07 -5.7925579e-07 -2.1041177e-07 -394.80617 0 627600 -394.80617 -394.80617 -8.3009405e-08 -1.0360311e-07 -6.4622271e-08 -8.0802836e-08 -394.80617 0 627627 -394.80617 -394.80617 8.2000032e-09 8.7121603e-09 8.1847576e-09 7.7030917e-09 -394.80617 0 Loop time of 0.865523 on 1 procs for 845 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804658821 -394.806166964 -394.806166964 Force two-norm initial, final = 0.342595 1.73373e-11 Force max component initial, final = 0.325767 1.04792e-11 Final line search alpha, max atom move = 1 1.04792e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75235 | 0.75235 | 0.75235 | 0.0 | 86.92 Neigh | 0.021756 | 0.021756 | 0.021756 | 0.0 | 2.51 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 2.73 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.08 Other | | 0.06694 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 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 : 627627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627627 -394.84535 -394.84535 -108.42285 -17.24171 15.689013 -323.71585 -394.84535 0 627700 -394.84733 -394.84733 10.19287 13.399945 10.126424 7.0522399 -394.84733 0 627800 -394.84737 -394.84737 0.83333125 -0.0048849162 1.7618077 0.743071 -394.84737 0 627900 -394.84737 -394.84737 1.5889574 0.53541642 3.2992423 0.93221359 -394.84737 0 628000 -394.84737 -394.84737 0.13365693 0.1256728 0.3167162 -0.041418199 -394.84737 0 628100 -394.84737 -394.84737 0.062168978 0.074731971 0.036269988 0.075504976 -394.84737 0 628200 -394.84737 -394.84737 0.0081700309 -0.017747306 0.035883384 0.0063740151 -394.84737 0 628300 -394.84737 -394.84737 0.021240058 -0.0083120472 0.053425766 0.018606454 -394.84737 0 628400 -394.84737 -394.84737 0.0017270083 0.0050743663 0.0079327549 -0.0078260962 -394.84737 0 628500 -394.84737 -394.84737 3.7252877e-07 -1.4126676e-06 -1.2425426e-06 3.7727965e-06 -394.84737 0 628600 -394.84737 -394.84737 1.6760759e-08 2.6038898e-09 1.2378148e-07 -7.6103098e-08 -394.84737 0 628700 -394.84737 -394.84737 -3.4812757e-10 -3.3593019e-09 2.8745649e-09 -5.5964569e-10 -394.84737 0 628731 -394.84737 -394.84737 -2.9638369e-09 2.5968506e-11 -1.9585144e-09 -6.9589648e-09 -394.84737 0 Loop time of 1.22329 on 1 procs for 1104 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.84535348 -394.847371933 -394.847371933 Force two-norm initial, final = 0.406358 8.9142e-12 Force max component initial, final = 0.389373 8.37126e-12 Final line search alpha, max atom move = 1 8.37126e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 87.04 Neigh | 0.028158 | 0.028158 | 0.028158 | 0.0 | 2.30 Comm | 0.032755 | 0.032755 | 0.032755 | 0.0 | 2.68 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.09643 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628731 -394.89441 -394.89441 -127.98883 -8.8069472 5.0818882 -380.24144 -394.89441 0 628800 -394.89704 -394.89704 -24.772184 -45.695349 -3.999434 -24.621768 -394.89704 0 628900 -394.89711 -394.89711 -3.8997477 -2.3618657 -6.8327173 -2.5046599 -394.89711 0 629000 -394.89711 -394.89711 -1.1144838 -0.33787713 -2.2169068 -0.78866745 -394.89711 0 629100 -394.89711 -394.89711 1.89871 1.7643121 1.8793106 2.0525072 -394.89711 0 629200 -394.89712 -394.89712 -0.01149257 -0.11225339 0.032405095 0.045370585 -394.89712 0 629300 -394.89712 -394.89712 0.0063700132 0.063842122 -0.075547562 0.03081548 -394.89712 0 629400 -394.89712 -394.89712 -0.017144817 -0.012060026 -0.053476791 0.014102367 -394.89712 0 629500 -394.89712 -394.89712 -0.015593802 -0.027781622 -0.01216193 -0.0068378534 -394.89712 0 629600 -394.89712 -394.89712 -0.00010283699 -0.00072862029 0.00062668463 -0.0002065753 -394.89712 0 629700 -394.89712 -394.89712 -0.00018753813 -0.00016327765 -0.0003083321 -9.1004624e-05 -394.89712 0 629752 -394.89712 -394.89712 -0.00013326322 -8.8925262e-06 -0.00024935246 -0.00014154467 -394.89712 0 Loop time of 1.0486 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 = -394.894407039 -394.897115554 -394.897115554 Force two-norm initial, final = 0.474918 3.46581e-07 Force max component initial, final = 0.457241 2.99733e-07 Final line search alpha, max atom move = 1 2.99733e-07 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91506 | 0.91506 | 0.91506 | 0.0 | 87.26 Neigh | 0.025259 | 0.025259 | 0.025259 | 0.0 | 2.41 Comm | 0.02809 | 0.02809 | 0.02809 | 0.0 | 2.68 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.08 Other | | 0.07916 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629752 -394.95272 -394.95272 -147.04848 17.084972 -5.9891051 -452.2413 -394.95272 0 629800 -394.95635 -394.95635 -61.835387 -38.079293 -86.978427 -60.448441 -394.95635 0 629900 -394.95655 -394.95655 -10.283648 -8.1547171 -13.762323 -8.9339036 -394.95655 0 630000 -394.95656 -394.95656 -0.6178803 -0.2851011 -0.75522266 -0.81331715 -394.95656 0 630100 -394.95656 -394.95656 -0.27748197 -0.41392332 -0.27766331 -0.14085929 -394.95656 0 630200 -394.95656 -394.95656 0.00011986385 -0.0025040228 0.0030991017 -0.00023548732 -394.95656 0 630300 -394.95656 -394.95656 2.2876643e-05 -2.1258375e-05 -0.00012233523 0.00021222353 -394.95656 0 630339 -394.95656 -394.95656 -1.0374627e-05 0.00038881777 -0.00045371373 3.3772079e-05 -394.95656 0 Loop time of 0.628217 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.952716174 -394.956557778 -394.956557778 Force two-norm initial, final = 0.564347 7.25054e-07 Force max component initial, final = 0.543649 5.45191e-07 Final line search alpha, max atom move = 1 5.45191e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5205 | 0.5205 | 0.5205 | 0.0 | 82.85 Neigh | 0.043722 | 0.043722 | 0.043722 | 0.0 | 6.96 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 2.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.07 Other | | 0.04528 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23902 ave 23902 max 23902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23902 Ave neighs/atom = 206.052 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630339 -395.02002 -395.02002 -89.422202 135.65994 6.3285405 -410.25508 -395.02002 0 630400 -395.02279 -395.02279 -43.00128 -5.0443729 -77.694085 -46.265382 -395.02279 0 630500 -395.02285 -395.02285 0.10772877 4.5604341 -1.0367285 -3.2005193 -395.02285 0 630600 -395.02285 -395.02285 0.42025092 0.55537521 0.11518919 0.59018836 -395.02285 0 630700 -395.02285 -395.02285 -0.0084704697 0.054028917 -0.012636839 -0.066803487 -395.02285 0 630800 -395.02285 -395.02285 0.0044398653 0.0083868031 0.0026879936 0.0022447991 -395.02285 0 630900 -395.02285 -395.02285 0.0001406739 0.00039735648 -0.00086404045 0.00088870568 -395.02285 0 631000 -395.02285 -395.02285 -9.3985488e-05 -9.6489717e-05 -8.4389558e-05 -0.00010107719 -395.02285 0 631100 -395.02285 -395.02285 -3.4587251e-07 6.703815e-06 -6.5517816e-06 -1.189651e-06 -395.02285 0 631200 -395.02285 -395.02285 1.3534829e-10 3.9889222e-09 1.9517307e-09 -5.5346081e-09 -395.02285 0 631249 -395.02285 -395.02285 3.552926e-09 3.1608092e-09 2.7493639e-09 4.7486051e-09 -395.02285 0 Loop time of 0.925559 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.020022958 -395.022854078 -395.022854078 Force two-norm initial, final = 0.537223 7.90889e-12 Force max component initial, final = 0.492995 5.70798e-12 Final line search alpha, max atom move = 1 5.70798e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80197 | 0.80197 | 0.80197 | 0.0 | 86.65 Neigh | 0.026629 | 0.026629 | 0.026629 | 0.0 | 2.88 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 2.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.07064 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 205.862 Neighbor list builds = 60 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 : 631249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631249 -395.08376 -395.08376 -0.28614856 232.29277 37.972553 -271.12377 -395.08376 0 631300 -395.08491 -395.08491 44.076572 66.332835 16.112681 49.784199 -395.08491 0 631400 -395.08494 -395.08494 -0.72943772 -2.0671592 -1.74021 1.619056 -395.08494 0 631500 -395.08495 -395.08495 0.12761975 0.54324629 0.072179593 -0.23256664 -395.08495 0 631600 -395.08495 -395.08495 0.058597441 0.10547589 0.012416339 0.057900093 -395.08495 0 631700 -395.08495 -395.08495 0.0010100233 -0.0018028575 0.0026877381 0.0021451892 -395.08495 0 631800 -395.08495 -395.08495 1.1524652e-05 -0.00013309857 0.00010681635 6.0856179e-05 -395.08495 0 631900 -395.08495 -395.08495 7.4228416e-06 7.2185421e-06 9.8301536e-06 5.219829e-06 -395.08495 0 631926 -395.08495 -395.08495 1.9162859e-07 2.3520455e-07 -2.7565159e-07 6.1533281e-07 -395.08495 0 Loop time of 0.73412 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.083759453 -395.084946333 -395.084946333 Force two-norm initial, final = 0.440961 1.51214e-09 Force max component initial, final = 0.325737 7.39537e-10 Final line search alpha, max atom move = 1 7.39537e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63568 | 0.63568 | 0.63568 | 0.0 | 86.59 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 2.86 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 2.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.08 Other | | 0.05669 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631926 -395.1368 -395.1368 -25.318088 113.63346 48.554352 -238.14208 -395.1368 0 632000 -395.1377 -395.1377 1.2696274 -2.545349 8.2774585 -1.9232272 -395.1377 0 632100 -395.13771 -395.13771 1.4634833 1.9323718 0.4580962 1.9999819 -395.13771 0 632200 -395.13771 -395.13771 0.34611544 0.47813499 0.40914389 0.15106745 -395.13771 0 632300 -395.13771 -395.13771 -0.13269315 -0.12666944 -0.19678658 -0.074623436 -395.13771 0 632400 -395.13771 -395.13771 0.012441262 0.0054424762 0.019121964 0.012759346 -395.13771 0 632500 -395.13771 -395.13771 3.8942923e-06 0.00013341374 -2.742935e-05 -9.4301511e-05 -395.13771 0 632600 -395.13771 -395.13771 -3.8340572e-08 -3.1028042e-07 -1.3816302e-07 3.3342172e-07 -395.13771 0 632700 -395.13771 -395.13771 4.4624747e-08 3.3118355e-08 5.2483489e-08 4.8272398e-08 -395.13771 0 Loop time of 0.804751 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136795958 -395.137710333 -395.137710333 Force two-norm initial, final = 0.332091 1.02279e-10 Force max component initial, final = 0.286101 6.30458e-11 Final line search alpha, max atom move = 1 6.30458e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7013 | 0.7013 | 0.7013 | 0.0 | 87.14 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 2.50 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 2.67 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.08 Other | | 0.061 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 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 : 632700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632700 -395.18117 -395.18117 -73.466941 -37.081341 52.327971 -235.64745 -395.18117 0 632800 -395.18207 -395.18207 -3.0965409 -2.8655627 -2.4174202 -4.0066397 -395.18207 0 632900 -395.18208 -395.18208 -0.9257119 -0.63652977 -1.5772469 -0.56335906 -395.18208 0 633000 -395.18208 -395.18208 -0.66631771 -1.1685482 0.38421038 -1.2146153 -395.18208 0 633100 -395.18208 -395.18208 -1.317971 -1.0975005 -0.93133005 -1.9250825 -395.18208 0 633200 -395.18208 -395.18208 -0.079518333 -0.078877575 -0.10599573 -0.053681695 -395.18208 0 633300 -395.18208 -395.18208 -0.11288792 -0.21818752 0.0014108755 -0.12188712 -395.18208 0 633400 -395.18208 -395.18208 -0.10302684 -0.20523214 -0.10001473 -0.0038336516 -395.18208 0 633500 -395.18208 -395.18208 -0.0081680711 -0.0054592365 -0.0058167348 -0.013228242 -395.18208 0 633567 -395.18208 -395.18208 0.004388197 0.0032875907 0.0034838941 0.0063931064 -395.18208 0 Loop time of 0.954741 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.181170457 -395.182080725 -395.182080725 Force two-norm initial, final = 0.303403 9.84015e-06 Force max component initial, final = 0.283085 7.68109e-06 Final line search alpha, max atom move = 1 7.68109e-06 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83395 | 0.83395 | 0.83395 | 0.0 | 87.35 Neigh | 0.0185 | 0.0185 | 0.0185 | 0.0 | 1.94 Comm | 0.02559 | 0.02559 | 0.02559 | 0.0 | 2.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.07574 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633567 -395.21907 -395.21907 -95.671086 -135.81936 55.958342 -207.15224 -395.21907 0 633600 -395.21967 -395.21967 3.0039592 6.4205117 2.301835 0.28953089 -395.21967 0 633700 -395.21974 -395.21974 -1.1235988 -6.7428502 3.1592834 0.21277039 -395.21974 0 633800 -395.21974 -395.21974 -0.46461527 -0.45065126 -0.66147273 -0.28172183 -395.21974 0 633900 -395.21974 -395.21974 -0.68015766 -0.80815406 -0.92018736 -0.31213157 -395.21974 0 634000 -395.21974 -395.21974 -0.0015282765 0.065748028 -0.046083369 -0.024249488 -395.21974 0 634100 -395.21974 -395.21974 -5.4380937e-05 -0.00012403542 1.2872005e-05 -5.1979395e-05 -395.21974 0 634200 -395.21974 -395.21974 5.8573119e-09 2.0402792e-07 -2.3153478e-07 4.5078794e-08 -395.21974 0 634300 -395.21974 -395.21974 7.0165788e-10 6.605246e-09 -2.1996968e-09 -2.3005755e-09 -395.21974 0 634358 -395.21974 -395.21974 -2.7288779e-10 -2.5923817e-09 4.7466322e-10 1.2990551e-09 -395.21974 0 Loop time of 0.836547 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.219068995 -395.219743253 -395.219743253 Force two-norm initial, final = 0.311712 6.14725e-12 Force max component initial, final = 0.248818 3.11368e-12 Final line search alpha, max atom move = 1 3.11368e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71388 | 0.71388 | 0.71388 | 0.0 | 85.34 Neigh | 0.034488 | 0.034488 | 0.034488 | 0.0 | 4.12 Comm | 0.023423 | 0.023423 | 0.023423 | 0.0 | 2.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.08 Other | | 0.06392 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 634358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634358 -395.24893 -395.24893 -101.98572 -212.60828 55.510855 -148.85975 -395.24893 0 634400 -395.24922 -395.24922 0.5813653 5.6765282 -1.1090967 -2.8233356 -395.24922 0 634500 -395.24924 -395.24924 4.0989291 4.939473 3.1157494 4.2415649 -395.24924 0 634600 -395.24924 -395.24924 0.025620411 0.063941677 -0.071213297 0.084132851 -395.24924 0 634700 -395.24924 -395.24924 0.069647345 0.12741685 0.21716244 -0.13563725 -395.24924 0 634800 -395.24924 -395.24924 -0.11468896 -0.17917083 -0.0028713386 -0.16202471 -395.24924 0 634900 -395.24924 -395.24924 -0.008303694 -0.016107962 -0.0071670554 -0.0016360646 -395.24924 0 635000 -395.24924 -395.24924 3.858679e-05 -0.00020141807 0.00016668935 0.00015048908 -395.24924 0 635100 -395.24924 -395.24924 2.2255037e-07 -2.3382655e-06 -3.22038e-06 6.2262965e-06 -395.24924 0 635200 -395.24924 -395.24924 -2.3761549e-08 -2.3165261e-08 -2.4862566e-08 -2.325682e-08 -395.24924 0 635210 -395.24924 -395.24924 -6.1154047e-09 -3.0728549e-08 1.0010644e-08 2.3716903e-09 -395.24924 0 Loop time of 0.911177 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248933144 -395.249238998 -395.249238998 Force two-norm initial, final = 0.321242 4.28618e-11 Force max component initial, final = 0.255329 3.69062e-11 Final line search alpha, max atom move = 1 3.69062e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80279 | 0.80279 | 0.80279 | 0.0 | 88.10 Neigh | 0.012255 | 0.012255 | 0.012255 | 0.0 | 1.35 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 2.63 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.08 Other | | 0.07126 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 635210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635210 -395.26615 -395.26615 -83.764247 -245.44061 57.844878 -63.697011 -395.26615 0 635300 -395.26623 -395.26623 -0.08031308 -0.039765294 -0.39704095 0.19586701 -395.26623 0 635400 -395.26623 -395.26623 -0.003566221 0.11873885 -0.065066793 -0.064370718 -395.26623 0 635500 -395.26623 -395.26623 -0.035663229 -0.04253222 0.048770911 -0.11322838 -395.26623 0 635600 -395.26623 -395.26623 -0.034320543 -0.020969978 0.0036039194 -0.085595569 -395.26623 0 635700 -395.26623 -395.26623 -6.1581714e-06 -1.3371638e-07 -1.286076e-05 -5.4800375e-06 -395.26623 0 635800 -395.26623 -395.26623 -4.2800916e-07 7.5216341e-07 1.6180477e-06 -3.6542386e-06 -395.26623 0 635900 -395.26623 -395.26623 3.2613201e-08 2.9580727e-08 3.363835e-08 3.4620527e-08 -395.26623 0 635978 -395.26623 -395.26623 -8.3362853e-09 -9.3538176e-09 -7.7743388e-09 -7.8806996e-09 -395.26623 0 Loop time of 0.784954 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266147893 -395.266232086 -395.266232086 Force two-norm initial, final = 0.312557 1.77343e-11 Force max component initial, final = 0.294714 1.12339e-11 Final line search alpha, max atom move = 1 1.12339e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69606 | 0.69606 | 0.69606 | 0.0 | 88.68 Neigh | 0.0071442 | 0.0071442 | 0.0071442 | 0.0 | 0.91 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 2.60 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.09 Other | | 0.06051 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23997 ave 23997 max 23997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23997 Ave neighs/atom = 206.871 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635978 -395.26632 -395.26632 -10.504689 -149.23941 67.238943 50.486396 -395.26632 0 636000 -395.26646 -395.26646 18.508442 23.075102 16.557779 15.892445 -395.26646 0 636100 -395.26647 -395.26647 0.48603721 0.65393746 0.19985031 0.60432386 -395.26647 0 636200 -395.26647 -395.26647 0.13751826 0.37157176 0.10006674 -0.059083709 -395.26647 0 636300 -395.26647 -395.26647 -0.33401424 -0.16278678 -0.37500107 -0.46425486 -395.26647 0 636400 -395.26647 -395.26647 -0.48616395 -0.50827279 -0.2679634 -0.68225565 -395.26647 0 636500 -395.26647 -395.26647 -0.0095044777 -0.01135208 -0.051258462 0.034097108 -395.26647 0 636600 -395.26647 -395.26647 -0.0048699269 -0.0057896833 0.0004742361 -0.0092943336 -395.26647 0 636700 -395.26647 -395.26647 -0.035143005 -0.026689083 -0.032147021 -0.04659291 -395.26647 0 636800 -395.26647 -395.26647 -0.00043580985 -0.00042864716 -0.00039247138 -0.00048631102 -395.26647 0 636900 -395.26647 -395.26647 -1.0124561e-07 1.9212989e-06 -1.6805366e-06 -5.4449914e-07 -395.26647 0 637000 -395.26647 -395.26647 6.4126607e-08 5.3587598e-08 -4.0103092e-08 1.7889532e-07 -395.26647 0 637049 -395.26647 -395.26647 -4.8812606e-08 -3.4306241e-08 -8.5572139e-08 -2.6559439e-08 -395.26647 0 Loop time of 1.14486 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266315315 -395.266472464 -395.266472464 Force two-norm initial, final = 0.208949 1.16367e-10 Force max component initial, final = 0.179181 1.02724e-10 Final line search alpha, max atom move = 1 1.02724e-10 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 88.83 Neigh | 0.0052629 | 0.0052629 | 0.0052629 | 0.0 | 0.46 Comm | 0.029831 | 0.029831 | 0.029831 | 0.0 | 2.61 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.08 Other | | 0.09159 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 637049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637049 -395.24838 -395.24838 54.065443 -30.815779 55.70285 137.30926 -395.24838 0 637100 -395.24876 -395.24876 -1.5346868 0.67174696 -1.9767327 -3.2990747 -395.24876 0 637200 -395.24877 -395.24877 -0.14323086 -0.093563153 -0.14739 -0.18873944 -395.24877 0 637300 -395.24877 -395.24877 0.5358449 0.22789382 0.92419889 0.45544198 -395.24877 0 637400 -395.24877 -395.24877 0.024479119 0.013930101 0.021716095 0.037791161 -395.24877 0 637500 -395.24877 -395.24877 -0.001784319 -0.0032148138 0.0014075978 -0.003545741 -395.24877 0 637600 -395.24877 -395.24877 -3.8557709e-05 -0.00012262057 -0.00055484038 0.00056178782 -395.24877 0 637700 -395.24877 -395.24877 2.8578261e-07 3.501481e-07 3.8521264e-07 1.219871e-07 -395.24877 0 637800 -395.24877 -395.24877 5.7272828e-08 5.4786564e-08 8.2311094e-08 3.4720825e-08 -395.24877 0 637900 -395.24877 -395.24877 5.476328e-08 8.0682771e-08 4.7910895e-08 3.5696174e-08 -395.24877 0 638000 -395.24877 -395.24877 4.6221248e-10 -5.1233223e-09 3.0057992e-09 3.5041606e-09 -395.24877 0 638078 -395.24877 -395.24877 -2.4506167e-09 -9.5224442e-09 1.2919391e-09 8.786549e-10 -395.24877 0 Loop time of 1.04531 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248382875 -395.248769187 -395.248769187 Force two-norm initial, final = 0.191695 1.16708e-11 Force max component initial, final = 0.164856 1.1435e-11 Final line search alpha, max atom move = 1 1.1435e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9206 | 0.9206 | 0.9206 | 0.0 | 88.07 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 1.41 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 2.67 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.08 Other | | 0.08108 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638078 -395.21424 -395.21424 76.316486 10.040344 23.885632 195.02348 -395.21424 0 638100 -395.21481 -395.21481 -50.169278 -55.29321 -55.573305 -39.64132 -395.21481 0 638200 -395.21487 -395.21487 -0.81948054 -1.0937963 -0.61815363 -0.74649167 -395.21487 0 638300 -395.21487 -395.21487 -0.16156827 0.28918369 -0.57241365 -0.20147485 -395.21487 0 638400 -395.21487 -395.21487 -0.46819144 -0.56527056 -0.314232 -0.52507177 -395.21487 0 638500 -395.21487 -395.21487 -0.0053431043 0.018117379 0.0084825593 -0.042629251 -395.21487 0 638600 -395.21487 -395.21487 -0.0016285591 -0.011464275 -0.0029316219 0.0095102194 -395.21487 0 638700 -395.21487 -395.21487 -0.00034559283 -0.001270628 0.00026196725 -2.8117721e-05 -395.21487 0 638800 -395.21487 -395.21487 -0.00020609573 0.0020494478 -0.0028666999 0.00019896484 -395.21487 0 638900 -395.21487 -395.21487 4.370803e-08 4.1633025e-08 3.042566e-08 5.9065406e-08 -395.21487 0 639000 -395.21487 -395.21487 4.2390983e-09 -2.1674088e-09 -7.5646485e-09 2.2449352e-08 -395.21487 0 639100 -395.21487 -395.21487 4.1699126e-09 5.8029659e-09 3.49352e-09 3.213252e-09 -395.21487 0 639150 -395.21487 -395.21487 -1.9050463e-09 -2.2660253e-09 -2.0694805e-09 -1.379633e-09 -395.21487 0 Loop time of 1.07832 on 1 procs for 1072 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214235886 -395.214866865 -395.214866865 Force two-norm initial, final = 0.247956 4.28435e-12 Force max component initial, final = 0.234165 2.72128e-12 Final line search alpha, max atom move = 1 2.72128e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94326 | 0.94326 | 0.94326 | 0.0 | 87.48 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 2.15 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.67 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.08 Other | | 0.08195 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 52 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 : 639150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639150 -395.16901 -395.16901 116.48488 64.760905 -6.6467818 291.34051 -395.16901 0 639200 -395.17029 -395.17029 -0.74475774 -1.6801443 -1.4666356 0.9125067 -395.17029 0 639300 -395.17034 -395.17034 -0.32534054 -0.36346039 -0.21522345 -0.39733778 -395.17034 0 639400 -395.17034 -395.17034 0.098432641 -0.27087756 0.45721312 0.10896236 -395.17034 0 639500 -395.17034 -395.17034 0.027209502 -0.0264756 0.10077896 0.0073251434 -395.17034 0 639600 -395.17034 -395.17034 -0.0025734501 -0.0022192388 -0.0041995266 -0.001301585 -395.17034 0 639700 -395.17034 -395.17034 0.0006825278 0.0006389831 0.00072325901 0.0006853413 -395.17034 0 639713 -395.17034 -395.17034 -3.4129893e-06 -2.6292495e-05 -8.3625233e-06 2.441605e-05 -395.17034 0 Loop time of 0.584504 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169011196 -395.170340179 -395.170340179 Force two-norm initial, final = 0.372817 8.9916e-08 Force max component initial, final = 0.34985 3.1578e-08 Final line search alpha, max atom move = 1 3.1578e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 85.58 Neigh | 0.024321 | 0.024321 | 0.024321 | 0.0 | 4.16 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 2.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.08 Other | | 0.04317 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 54 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 : 639713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639713 -395.12172 -395.12172 133.0884 104.32134 -36.731378 331.67523 -395.12172 0 639800 -395.12328 -395.12328 -10.871852 7.209469 -24.337107 -15.487917 -395.12328 0 639900 -395.1233 -395.1233 -0.55577241 -0.75716861 -0.53114933 -0.37899927 -395.1233 0 640000 -395.1233 -395.1233 0.64110637 1.3680845 0.3667768 0.18845782 -395.1233 0 640100 -395.1233 -395.1233 0.04538058 0.043615261 0.041898026 0.050628453 -395.1233 0 640200 -395.1233 -395.1233 -0.00046268068 0.0047147516 -0.0038094051 -0.0022933885 -395.1233 0 640300 -395.1233 -395.1233 -1.7571725e-05 -2.0343818e-05 -1.6140932e-05 -1.6230425e-05 -395.1233 0 640400 -395.1233 -395.1233 -1.2368748e-07 -1.6509841e-07 -1.4008667e-07 -6.5877357e-08 -395.1233 0 640500 -395.1233 -395.1233 -6.4715392e-08 -2.9891309e-08 -1.115001e-07 -5.2754772e-08 -395.1233 0 640542 -395.1233 -395.1233 -3.5546902e-09 -6.3184887e-09 -5.3417118e-09 9.9612986e-10 -395.1233 0 Loop time of 0.884915 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121719102 -395.123299346 -395.123299346 Force two-norm initial, final = 0.434019 1.02202e-11 Force max component initial, final = 0.398356 7.5897e-12 Final line search alpha, max atom move = 1 7.5897e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75733 | 0.75733 | 0.75733 | 0.0 | 85.58 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 3.92 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 2.78 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.08 Other | | 0.0674 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 77 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 : 640542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640542 -395.07548 -395.07548 75.442205 57.907269 -66.272583 234.69193 -395.07548 0 640600 -395.07617 -395.07617 -23.836841 -21.777493 -29.235511 -20.497518 -395.07617 0 640700 -395.07619 -395.07619 -0.2649439 0.37027635 -0.61224432 -0.55286372 -395.07619 0 640800 -395.07619 -395.07619 -0.17413387 -0.059719843 -0.28476112 -0.17792063 -395.07619 0 640900 -395.07619 -395.07619 0.00097221492 -0.054551714 0.0075355696 0.04993279 -395.07619 0 641000 -395.07619 -395.07619 -0.00082220085 0.00071292451 -0.0018033135 -0.0013762135 -395.07619 0 641100 -395.07619 -395.07619 -8.284629e-05 -0.0010175774 0.00050989361 0.00025914489 -395.07619 0 641200 -395.07619 -395.07619 -0.00014041637 3.8093663e-05 -0.00043960808 -1.973469e-05 -395.07619 0 641300 -395.07619 -395.07619 -6.8081527e-08 5.2023885e-06 -6.3512104e-06 9.4457732e-07 -395.07619 0 641358 -395.07619 -395.07619 2.0950826e-08 1.0015987e-08 3.1735746e-08 2.1100745e-08 -395.07619 0 Loop time of 0.856838 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075484486 -395.076194881 -395.076194881 Force two-norm initial, final = 0.3095 6.03447e-11 Force max component initial, final = 0.281931 3.81347e-11 Final line search alpha, max atom move = 1 3.81347e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73612 | 0.73612 | 0.73612 | 0.0 | 85.91 Neigh | 0.030877 | 0.030877 | 0.030877 | 0.0 | 3.60 Comm | 0.023708 | 0.023708 | 0.023708 | 0.0 | 2.77 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.08 Other | | 0.06524 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23922 ave 23922 max 23922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23922 Ave neighs/atom = 206.224 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641358 -395.03037 -395.03037 36.804036 17.396535 -82.749757 175.76533 -395.03037 0 641400 -395.03069 -395.03069 10.366387 8.602656 2.1101903 20.386315 -395.03069 0 641500 -395.03071 -395.03071 0.096210111 0.098083991 0.082761203 0.10778514 -395.03071 0 641600 -395.03071 -395.03071 0.056599698 -0.093038737 0.23021478 0.032623052 -395.03071 0 641700 -395.03071 -395.03071 0.0011133557 -0.010896721 0.0056197689 0.0086170189 -395.03071 0 641800 -395.03071 -395.03071 1.8991615e-08 1.5633592e-05 -2.0561388e-05 4.9847705e-06 -395.03071 0 641832 -395.03071 -395.03071 -4.5049154e-08 -5.1486821e-08 -9.0176705e-08 6.5160642e-09 -395.03071 0 Loop time of 0.542126 on 1 procs for 474 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030367871 -395.030709575 -395.030709575 Force two-norm initial, final = 0.238767 1.18372e-09 Force max component initial, final = 0.211168 3.14247e-10 Final line search alpha, max atom move = 1 3.14247e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45943 | 0.45943 | 0.45943 | 0.0 | 84.75 Neigh | 0.024176 | 0.024176 | 0.024176 | 0.0 | 4.46 Comm | 0.015343 | 0.015343 | 0.015343 | 0.0 | 2.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.08 Other | | 0.04263 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 50 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 : 641832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641832 -394.99049 -394.99049 24.144589 -4.0199678 -76.211501 152.66524 -394.99049 0 641900 -394.99069 -394.99069 -0.98014739 -7.3046151 4.4509708 -0.086797893 -394.99069 0 642000 -394.9907 -394.9907 0.80370486 0.60383575 0.60171949 1.2055593 -394.9907 0 642100 -394.9907 -394.9907 0.018277194 -0.44407084 0.42849576 0.070406651 -394.9907 0 642200 -394.9907 -394.9907 -0.041876928 -0.042958905 -0.038892088 -0.04377979 -394.9907 0 642300 -394.9907 -394.9907 -0.00032829833 0.0012480035 -0.00095218404 -0.0012807145 -394.9907 0 642400 -394.9907 -394.9907 -6.8713017e-06 -7.0122903e-06 -7.6031184e-06 -5.9984964e-06 -394.9907 0 642500 -394.9907 -394.9907 2.507689e-07 2.82144e-07 1.7883843e-07 2.9132426e-07 -394.9907 0 642600 -394.9907 -394.9907 -3.0812336e-09 3.9517414e-10 -3.7858168e-09 -5.8530583e-09 -394.9907 0 642700 -394.9907 -394.9907 2.5227909e-10 -4.4680102e-09 1.715353e-09 3.5094944e-09 -394.9907 0 642716 -394.9907 -394.9907 -4.6252864e-10 -6.4629679e-10 -3.5939066e-10 -3.8189848e-10 -394.9907 0 Loop time of 0.90521 on 1 procs for 884 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990491627 -394.990700863 -394.990700863 Force two-norm initial, final = 0.207401 1.30258e-12 Force max component initial, final = 0.183427 7.76554e-13 Final line search alpha, max atom move = 1 7.76554e-13 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79226 | 0.79226 | 0.79226 | 0.0 | 87.52 Neigh | 0.01679 | 0.01679 | 0.01679 | 0.0 | 1.85 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.70 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.08 Other | | 0.07077 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 36 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 : 642716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642716 -394.9605 -394.9605 39.472878 1.842442 -35.809067 152.38526 -394.9605 0 642800 -394.96067 -394.96067 2.8488037 4.4112114 2.1734517 1.961748 -394.96067 0 642900 -394.96067 -394.96067 0.056310878 0.23276861 0.008711341 -0.072547322 -394.96067 0 643000 -394.96067 -394.96067 0.083929155 0.061336782 0.1444447 0.046005982 -394.96067 0 643100 -394.96067 -394.96067 -0.011071414 -0.081945004 0.1518414 -0.10311064 -394.96067 0 643200 -394.96067 -394.96067 -0.0001810617 -0.00026130293 -0.00028718248 5.3003129e-06 -394.96067 0 643300 -394.96067 -394.96067 -1.6675909e-07 1.3699164e-06 8.60986e-07 -2.7311797e-06 -394.96067 0 643400 -394.96067 -394.96067 -6.2231768e-09 -5.22507e-09 -7.9549809e-09 -5.4894796e-09 -394.96067 0 643444 -394.96067 -394.96067 -4.7746563e-09 -7.0192614e-09 -5.5161834e-09 -1.788524e-09 -394.96067 0 Loop time of 0.769423 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960501843 -394.960672849 -394.960672849 Force two-norm initial, final = 0.189608 1.10545e-11 Force max component initial, final = 0.183099 8.43467e-12 Final line search alpha, max atom move = 1 8.43467e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66889 | 0.66889 | 0.66889 | 0.0 | 86.93 Neigh | 0.018365 | 0.018365 | 0.018365 | 0.0 | 2.39 Comm | 0.020905 | 0.020905 | 0.020905 | 0.0 | 2.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.06045 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643444 -394.94408 -394.94408 62.332346 19.199928 15.330606 152.4665 -394.94408 0 643500 -394.94421 -394.94421 -3.4034203 -6.7870138 -1.9597087 -1.4635385 -394.94421 0 643600 -394.94422 -394.94422 -1.0094253 -1.812813 -1.0951764 -0.12028658 -394.94422 0 643700 -394.94422 -394.94422 -0.23528991 -0.23328137 -0.18490725 -0.28768112 -394.94422 0 643800 -394.94422 -394.94422 0.074119335 0.79655594 -0.27705621 -0.29714172 -394.94422 0 643900 -394.94422 -394.94422 -0.0071432735 -0.014603402 0.0017866896 -0.0086131078 -394.94422 0 643995 -394.94422 -394.94422 0.00036529423 0.00085166684 -0.00011068208 0.00035489792 -394.94422 0 Loop time of 0.633199 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944078848 -394.944222962 -394.944222962 Force two-norm initial, final = 0.186543 1.12176e-06 Force max component initial, final = 0.18321 1.02352e-06 Final line search alpha, max atom move = 1 1.02352e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54162 | 0.54162 | 0.54162 | 0.0 | 85.54 Neigh | 0.021648 | 0.021648 | 0.021648 | 0.0 | 3.42 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.81 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.05149 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23897 ave 23897 max 23897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23897 Ave neighs/atom = 206.009 Neighbor list builds = 40 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 : 643995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643995 -394.9424 -394.9424 75.012785 26.420752 64.120396 134.49721 -394.9424 0 644000 -394.94242 -394.94242 34.865514 28.179095 -22.089476 98.506922 -394.94242 0 644100 -394.9425 -394.9425 1.9404022 3.6691046 3.6073427 -1.4552406 -394.9425 0 644200 -394.9425 -394.9425 0.32757627 0.3602553 0.0033109759 0.61916253 -394.9425 0 644300 -394.9425 -394.9425 0.30664681 0.24666297 0.034492391 0.63878507 -394.9425 0 644400 -394.9425 -394.9425 0.013963302 -0.0012021546 0.063205257 -0.020113198 -394.9425 0 644500 -394.9425 -394.9425 0.00021136852 -0.0051229737 0.0011934316 0.0045636476 -394.9425 0 644600 -394.9425 -394.9425 -1.7609876e-05 -1.9996163e-05 -3.2841338e-06 -2.954933e-05 -394.9425 0 644700 -394.9425 -394.9425 -4.807099e-07 -5.0264243e-07 -4.7398469e-07 -4.6550257e-07 -394.9425 0 644800 -394.9425 -394.9425 3.6066478e-08 4.3318916e-08 4.2162392e-08 2.2718127e-08 -394.9425 0 644900 -394.9425 -394.9425 1.1725472e-08 1.2955256e-08 1.2855961e-08 9.3651995e-09 -394.9425 0 645000 -394.9425 -394.9425 1.0187909e-09 2.7202896e-09 1.7479446e-09 -1.4118616e-09 -394.9425 0 645096 -394.9425 -394.9425 3.9730451e-09 1.0186646e-09 3.9928131e-09 6.9076577e-09 -394.9425 0 Loop time of 1.19323 on 1 procs for 1101 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 = -394.942401631 -394.942499478 -394.942499478 Force two-norm initial, final = 0.182511 9.71486e-12 Force max component initial, final = 0.161635 8.3013e-12 Final line search alpha, max atom move = 1 8.3013e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 87.54 Neigh | 0.019749 | 0.019749 | 0.019749 | 0.0 | 1.66 Comm | 0.032316 | 0.032316 | 0.032316 | 0.0 | 2.71 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.08 Other | | 0.09545 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23881 ave 23881 max 23881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23881 Ave neighs/atom = 205.871 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 : 645096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645096 -394.95376 -394.95376 68.329728 10.795327 102.99784 91.196015 -394.95376 0 645100 -394.95378 -394.95378 -27.579941 -66.04664 -32.58703 15.893847 -394.95378 0 645200 -394.95382 -394.95382 0.40141047 0.19352603 0.70868827 0.3020171 -394.95382 0 645300 -394.95382 -394.95382 0.0098057139 -0.099382924 0.14174688 -0.01294681 -394.95382 0 645400 -394.95382 -394.95382 -0.0061430225 0.093309866 -0.073343868 -0.038395065 -394.95382 0 645500 -394.95382 -394.95382 0.00087378665 0.0012566192 0.0021052965 -0.00074055579 -394.95382 0 645600 -394.95382 -394.95382 -0.00012410089 -0.00014935219 -0.00013132757 -9.1622908e-05 -394.95382 0 645700 -394.95382 -394.95382 7.3329157e-07 7.5861775e-07 6.7232415e-07 7.6893281e-07 -394.95382 0 645794 -394.95382 -394.95382 -1.3188809e-08 -3.7600157e-08 6.9573301e-09 -8.9236006e-09 -394.95382 0 Loop time of 1.42859 on 1 procs for 698 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.953763692 -394.953822317 -394.953822317 Force two-norm initial, final = 0.166828 5.03833e-11 Force max component initial, final = 0.123794 4.51989e-11 Final line search alpha, max atom move = 1 4.51989e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 84.40 Neigh | 0.036577 | 0.036577 | 0.036577 | 0.0 | 2.56 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 2.65 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.05 Other | | 0.1475 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 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 : 645794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645794 -394.97466 -394.97466 33.814514 -28.699206 110.0215 20.121243 -394.97466 0 645800 -394.97473 -394.97473 -97.595425 -145.7392 -44.115036 -102.93204 -394.97473 0 645900 -394.97476 -394.97476 1.0964449 1.5598342 0.14919971 1.5803008 -394.97476 0 646000 -394.97476 -394.97476 0.0093942915 -0.025231197 -0.044427078 0.09784115 -394.97476 0 646042 -394.97476 -394.97476 -0.00025001257 -0.016310145 -0.004791582 0.020351689 -394.97476 0 Loop time of 0.262768 on 1 procs for 248 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 = -394.974656433 -394.974755998 -394.974755998 Force two-norm initial, final = 0.142261 3.75454e-05 Force max component initial, final = 0.132248 2.4464e-05 Final line search alpha, max atom move = 1 2.4464e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23107 | 0.23107 | 0.23107 | 0.0 | 87.94 Neigh | 0.0026023 | 0.0026023 | 0.0026023 | 0.0 | 0.99 Comm | 0.0071633 | 0.0071633 | 0.0071633 | 0.0 | 2.73 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.09 Other | | 0.02164 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 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 : 646042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646042 -395.00139 -395.00139 -18.042173 -72.372051 89.666474 -71.420942 -395.00139 0 646100 -395.00174 -395.00174 9.1227875 12.8141 6.130705 8.4235578 -395.00174 0 646200 -395.00174 -395.00174 -0.20512555 -0.3151816 -0.12286118 -0.17733387 -395.00174 0 646300 -395.00174 -395.00174 -0.17670677 -0.43829476 -0.021565255 -0.070260299 -395.00174 0 646400 -395.00174 -395.00174 0.0023313568 -0.058373557 0.015930824 0.049436803 -395.00174 0 646500 -395.00174 -395.00174 0.036384133 0.048123774 0.020772607 0.040256017 -395.00174 0 646600 -395.00174 -395.00174 -0.011802904 -0.0014879814 -0.019700686 -0.014220044 -395.00174 0 646700 -395.00174 -395.00174 0.00026198811 -0.0095615379 0.013373048 -0.003025546 -395.00174 0 646771 -395.00174 -395.00174 -0.0013664295 -0.0016147682 -0.001126146 -0.0013583744 -395.00174 0 Loop time of 0.922302 on 1 procs for 729 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.001391321 -395.001744885 -395.001744885 Force two-norm initial, final = 0.171317 2.99993e-06 Force max component initial, final = 0.107783 1.94113e-06 Final line search alpha, max atom move = 1 1.94113e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82051 | 0.82051 | 0.82051 | 0.0 | 88.96 Neigh | 0.012924 | 0.012924 | 0.012924 | 0.0 | 1.40 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 2.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.06623 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646771 -395.03159 -395.03159 -84.928699 -114.07523 53.276541 -193.98741 -395.03159 0 646800 -395.03262 -395.03262 11.339273 3.2366663 24.174685 6.6064685 -395.03262 0 646900 -395.03275 -395.03275 -0.7983837 0.77660141 -1.8557475 -1.316005 -395.03275 0 647000 -395.03276 -395.03276 0.43063824 1.1988236 0.87967967 -0.78658855 -395.03276 0 647100 -395.03276 -395.03276 0.30192756 0.43295673 0.22609647 0.24672949 -395.03276 0 647200 -395.03276 -395.03276 -0.014323707 0.23187887 0.0062374131 -0.2810874 -395.03276 0 647300 -395.03276 -395.03276 -0.085123714 -0.19029981 0.14139931 -0.20647065 -395.03276 0 647400 -395.03276 -395.03276 0.4692667 0.36932508 0.77230408 0.26617094 -395.03276 0 647500 -395.03276 -395.03276 0.0072066638 0.12782695 -0.0074430261 -0.09876393 -395.03276 0 647600 -395.03276 -395.03276 0.003169967 0.0022752782 0.0068479303 0.00038669267 -395.03276 0 647700 -395.03276 -395.03276 0.0022618573 0.0032448251 -0.0010493365 0.0045900833 -395.03276 0 647800 -395.03276 -395.03276 2.2932617e-06 -5.3141494e-06 -1.2458829e-05 2.4652763e-05 -395.03276 0 647900 -395.03276 -395.03276 1.1178835e-07 1.2512092e-07 9.3583572e-08 1.1666055e-07 -395.03276 0 648000 -395.03276 -395.03276 -1.1532245e-09 -2.9178291e-09 -5.2820513e-09 4.7402069e-09 -395.03276 0 648098 -395.03276 -395.03276 2.4158381e-09 1.261066e-09 2.545561e-09 3.4408874e-09 -395.03276 0 Loop time of 3.58377 on 1 procs for 1327 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031591775 -395.032759791 -395.032759791 Force two-norm initial, final = 0.290885 5.62735e-12 Force max component initial, final = 0.233164 4.13607e-12 Final line search alpha, max atom move = 1 4.13607e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9564 | 2.9564 | 2.9564 | 0.0 | 82.49 Neigh | 0.11161 | 0.11161 | 0.11161 | 0.0 | 3.11 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 3.22 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.013928 | 0.013928 | 0.013928 | 0.0 | 0.39 Other | | 0.3861 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 80 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 : 648098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648098 -395.06559 -395.06559 -129.02677 -114.13785 8.821707 -281.76416 -395.06559 0 648100 -395.06567 -395.06567 -35.507907 -46.145196 -66.331616 5.9530916 -395.06567 0 648200 -395.06736 -395.06736 -0.27287406 -8.1253465 0.78307802 6.5236463 -395.06736 0 648300 -395.06737 -395.06737 0.25032148 -0.21419128 0.33352365 0.63163208 -395.06737 0 648400 -395.06737 -395.06737 0.55961556 1.4297276 0.16340562 0.085713494 -395.06737 0 648500 -395.06737 -395.06737 -0.00059820999 0.08446497 0.020383618 -0.10664322 -395.06737 0 648600 -395.06737 -395.06737 -1.9564856e-05 0.0003524863 -0.0031107217 0.0026995408 -395.06737 0 648700 -395.06737 -395.06737 -5.1750065e-06 9.4865688e-06 1.1030727e-05 -3.6042315e-05 -395.06737 0 648800 -395.06737 -395.06737 -2.7802813e-06 -4.5400428e-06 -2.7024546e-06 -1.0983465e-06 -395.06737 0 648900 -395.06737 -395.06737 -7.1786474e-09 4.0659403e-09 -1.3439093e-08 -1.216279e-08 -395.06737 0 649000 -395.06737 -395.06737 -4.3523748e-08 -6.2895516e-08 -3.8655599e-08 -2.9020128e-08 -395.06737 0 649066 -395.06737 -395.06737 -4.567687e-08 -2.9494664e-09 -2.7235132e-08 -1.0684601e-07 -395.06737 0 Loop time of 2.11183 on 1 procs for 968 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065591657 -395.06737177 -395.06737177 Force two-norm initial, final = 0.380833 1.36986e-10 Force max component initial, final = 0.338594 1.28407e-10 Final line search alpha, max atom move = 1 1.28407e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7951 | 1.7951 | 1.7951 | 0.0 | 85.00 Neigh | 0.10996 | 0.10996 | 0.10996 | 0.0 | 5.21 Comm | 0.065185 | 0.065185 | 0.065185 | 0.0 | 3.09 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.05 Other | | 0.1402 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 84 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 : 649066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649066 -395.09833 -395.09833 -93.618271 -32.47535 -33.624912 -214.75455 -395.09833 0 649100 -395.09911 -395.09911 -13.649941 -15.307457 -4.3648634 -21.277503 -395.09911 0 649200 -395.0992 -395.0992 0.3608078 0.28848255 -0.51479162 1.3087325 -395.0992 0 649300 -395.0992 -395.0992 -0.29051363 -0.48815995 -0.20499161 -0.17838934 -395.0992 0 649400 -395.0992 -395.0992 -0.0030598645 -0.0052749573 0.0012514582 -0.0051560944 -395.0992 0 649500 -395.0992 -395.0992 0.00053856418 -0.00011770034 -8.1604596e-05 0.0018149975 -395.0992 0 649600 -395.0992 -395.0992 -1.5476962e-07 -4.5689348e-07 2.5151367e-07 -2.5892904e-07 -395.0992 0 649700 -395.0992 -395.0992 4.0115355e-09 4.1014963e-09 2.1158107e-09 5.8172996e-09 -395.0992 0 649800 -395.0992 -395.0992 -1.1744924e-09 5.2897505e-11 -2.2084916e-09 -1.3678832e-09 -395.0992 0 649900 -395.0992 -395.0992 -3.8716877e-11 2.2186435e-11 -4.1392606e-10 2.75589e-10 -395.0992 0 649933 -395.0992 -395.0992 1.2822433e-09 1.098799e-09 1.1468493e-09 1.6010817e-09 -395.0992 0 Loop time of 2.04177 on 1 procs for 867 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098326123 -395.099204061 -395.099204061 Force two-norm initial, final = 0.275513 2.80376e-12 Force max component initial, final = 0.257996 1.9236e-12 Final line search alpha, max atom move = 1 1.9236e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6704 | 1.6704 | 1.6704 | 0.0 | 81.81 Neigh | 0.092575 | 0.092575 | 0.092575 | 0.0 | 4.53 Comm | 0.079119 | 0.079119 | 0.079119 | 0.0 | 3.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.05 Other | | 0.1985 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 76 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 : 649933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649933 -395.12105 -395.12105 -64.920159 35.750875 -69.670403 -160.84095 -395.12105 0 650000 -395.1215 -395.1215 -1.8617353 -3.1626641 -2.1154429 -0.3070989 -395.1215 0 650100 -395.12151 -395.12151 -0.028971449 0.37059585 -0.2470289 -0.21048129 -395.12151 0 650200 -395.12151 -395.12151 0.038029332 0.036960244 0.027173947 0.049953806 -395.12151 0 650300 -395.12151 -395.12151 -0.00071161776 -0.0068000455 -0.025491629 0.030156821 -395.12151 0 650400 -395.12151 -395.12151 -0.00082936663 -0.00082841379 -0.00074107924 -0.00091860687 -395.12151 0 650500 -395.12151 -395.12151 -1.208098e-07 -9.0130273e-08 -3.0104723e-07 2.8748086e-08 -395.12151 0 650569 -395.12151 -395.12151 1.9671517e-08 5.8772642e-09 6.3421829e-08 -1.0284541e-08 -395.12151 0 Loop time of 1.48944 on 1 procs for 636 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121045741 -395.121513532 -395.121513532 Force two-norm initial, final = 0.222001 8.29608e-11 Force max component initial, final = 0.193191 7.61739e-11 Final line search alpha, max atom move = 1 7.61739e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2808 | 1.2808 | 1.2808 | 0.0 | 85.99 Neigh | 0.042017 | 0.042017 | 0.042017 | 0.0 | 2.82 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 1.99 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1363 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 650569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650569 -395.13159 -395.13159 -3.5006661 165.90854 -79.975594 -96.43494 -395.13159 0 650600 -395.13177 -395.13177 -3.6028089 -22.070879 7.0258578 4.2365941 -395.13177 0 650700 -395.13179 -395.13179 1.6155279 2.327778 -0.25466372 2.7734695 -395.13179 0 650800 -395.13179 -395.13179 0.14427237 0.24245468 0.043673793 0.14668864 -395.13179 0 650900 -395.13179 -395.13179 0.036812899 -0.02053014 0.11965662 0.011312216 -395.13179 0 651000 -395.13179 -395.13179 0.0025897211 0.0007733078 0.0045150579 0.0024807975 -395.13179 0 651100 -395.13179 -395.13179 5.8329381e-05 6.0445552e-05 6.3686223e-05 5.0856367e-05 -395.13179 0 651200 -395.13179 -395.13179 2.1841164e-05 0.00011175672 -0.00011881102 7.2577796e-05 -395.13179 0 651300 -395.13179 -395.13179 1.0190341e-06 -3.3851179e-06 5.5515618e-06 8.9065841e-07 -395.13179 0 651342 -395.13179 -395.13179 1.5840281e-09 7.452601e-09 1.1121605e-09 -3.8126772e-09 -395.13179 0 Loop time of 1.36193 on 1 procs for 773 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131585268 -395.131787791 -395.131787791 Force two-norm initial, final = 0.251632 3.43623e-11 Force max component initial, final = 0.199252 8.94746e-12 Final line search alpha, max atom move = 1 8.94746e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 84.83 Neigh | 0.040886 | 0.040886 | 0.040886 | 0.0 | 3.00 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 2.84 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.126 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 651342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651342 -395.13031 -395.13031 61.845052 269.77378 -73.41113 -10.827494 -395.13031 0 651400 -395.13039 -395.13039 0.34600969 0.46010793 0.37597232 0.20194884 -395.13039 0 651500 -395.13039 -395.13039 -0.12472726 -0.41075369 0.15607898 -0.11950708 -395.13039 0 651600 -395.13039 -395.13039 -0.13922444 0.043737748 -0.4569082 -0.0045028614 -395.13039 0 651700 -395.13039 -395.13039 -0.00078225305 -0.0054833503 0.021797821 -0.01866123 -395.13039 0 651800 -395.13039 -395.13039 -0.02352085 -0.001288003 -0.063854273 -0.0054202738 -395.13039 0 651900 -395.13039 -395.13039 0.0010800589 0.013073807 -0.007495148 -0.0023384824 -395.13039 0 652000 -395.13039 -395.13039 0.002994504 -0.0062631401 0.0082931555 0.0069534964 -395.13039 0 652100 -395.13039 -395.13039 -0.0065866 -0.013290977 5.185762e-06 -0.0064740089 -395.13039 0 652200 -395.13039 -395.13039 -1.3471171e-05 -9.9733936e-05 1.2914634e-05 4.6405788e-05 -395.13039 0 652300 -395.13039 -395.13039 -8.1865424e-08 -4.3970046e-08 5.0168832e-08 -2.5179506e-07 -395.13039 0 652400 -395.13039 -395.13039 -5.3462343e-09 -2.5022712e-08 3.1170616e-08 -2.2186608e-08 -395.13039 0 652415 -395.13039 -395.13039 -2.185011e-09 -1.4926495e-09 -2.8901753e-08 2.383937e-08 -395.13039 0 Loop time of 1.50968 on 1 procs for 1073 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13030779 -395.130387957 -395.130387957 Force two-norm initial, final = 0.336123 4.53488e-11 Force max component initial, final = 0.323978 3.47189e-11 Final line search alpha, max atom move = 1 3.47189e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3073 | 1.3073 | 1.3073 | 0.0 | 86.59 Neigh | 0.004416 | 0.004416 | 0.004416 | 0.0 | 0.29 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 2.14 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.07 Other | | 0.1644 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 652415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652415 -395.12013 -395.12013 74.923769 238.79967 -72.236241 58.207875 -395.12013 0 652500 -395.12031 -395.12031 -2.1007264 -1.6358377 -2.9626056 -1.7037359 -395.12031 0 652600 -395.12031 -395.12031 -0.12219025 -0.12967414 -0.16102202 -0.075874607 -395.12031 0 652700 -395.12031 -395.12031 -0.085785216 -0.090891302 -0.16731933 0.00085498206 -395.12031 0 652800 -395.12031 -395.12031 -0.080263778 0.0080755125 -0.34887866 0.10001182 -395.12031 0 652900 -395.12031 -395.12031 -0.0018383502 -0.0016965287 -0.002105502 -0.0017130199 -395.12031 0 653000 -395.12031 -395.12031 -0.00060008707 0.00094589975 -0.001560184 -0.0011859769 -395.12031 0 653100 -395.12031 -395.12031 -5.5899024e-07 -3.6122428e-07 -7.5692561e-07 -5.5882082e-07 -395.12031 0 653200 -395.12031 -395.12031 2.2347206e-08 -1.1155504e-07 6.9299105e-08 1.0929755e-07 -395.12031 0 653300 -395.12031 -395.12031 -3.7467251e-09 -2.9718443e-09 -4.1828794e-09 -4.0854517e-09 -395.12031 0 653325 -395.12031 -395.12031 4.278567e-09 2.1667933e-09 7.0013548e-09 3.6675529e-09 -395.12031 0 Loop time of 1.2125 on 1 procs for 910 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12012649 -395.120313051 -395.120313051 Force two-norm initial, final = 0.309378 1.05842e-11 Force max component initial, final = 0.286803 8.41155e-12 Final line search alpha, max atom move = 1 8.41155e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 88.50 Neigh | 0.0085127 | 0.0085127 | 0.0085127 | 0.0 | 0.70 Comm | 0.043365 | 0.043365 | 0.043365 | 0.0 | 3.58 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.08 Other | | 0.08652 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 653325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653325 -395.1042 -395.1042 68.544841 162.61914 -70.259682 113.27507 -395.1042 0 653400 -395.10462 -395.10462 -1.60309 9.0262355 -5.8083425 -8.027163 -395.10462 0 653500 -395.10463 -395.10463 -1.0206648 -1.0296479 -0.43138875 -1.6009577 -395.10463 0 653600 -395.10463 -395.10463 -0.051323852 -0.17569997 0.22765569 -0.20592728 -395.10463 0 653657 -395.10463 -395.10463 0.018197858 0.01885945 0.065730664 -0.02999654 -395.10463 0 Loop time of 0.890345 on 1 procs for 332 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104204575 -395.104629038 -395.104629038 Force two-norm initial, final = 0.258682 9.15714e-05 Force max component initial, final = 0.195335 7.89785e-05 Final line search alpha, max atom move = 1 7.89785e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7725 | 0.7725 | 0.7725 | 0.0 | 86.76 Neigh | 0.020015 | 0.020015 | 0.020015 | 0.0 | 2.25 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 1.49 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.08406 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653657 -395.08276 -395.08276 45.90142 61.708816 -63.018687 139.01413 -395.08276 0 653700 -395.08332 -395.08332 -7.5274778 -10.770424 -5.414709 -6.3973002 -395.08332 0 653800 -395.08334 -395.08334 -4.0584264 -4.086445 -5.436289 -2.6525452 -395.08334 0 653900 -395.08334 -395.08334 -0.16763314 -0.057909732 -0.17759406 -0.26739562 -395.08334 0 654000 -395.08334 -395.08334 -0.021718075 -0.0223521 0.017099271 -0.059901394 -395.08334 0 654100 -395.08334 -395.08334 -0.056752537 -0.14697945 -0.030047101 0.0067689451 -395.08334 0 654200 -395.08334 -395.08334 -0.0034912044 -0.0022092228 -0.0036954084 -0.0045689821 -395.08334 0 654300 -395.08334 -395.08334 3.4801082e-06 2.8582115e-06 2.4556946e-05 -1.6974833e-05 -395.08334 0 654400 -395.08334 -395.08334 7.2332048e-09 2.1964727e-07 -1.5667094e-08 -1.8228056e-07 -395.08334 0 654500 -395.08334 -395.08334 4.7360665e-09 6.6810797e-09 -7.7462117e-09 1.5273331e-08 -395.08334 0 654560 -395.08334 -395.08334 1.3833421e-10 -6.9955773e-09 -2.378739e-09 9.7893189e-09 -395.08334 0 Loop time of 1.95599 on 1 procs for 903 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.082762541 -395.083343381 -395.083343381 Force two-norm initial, final = 0.210044 1.53356e-11 Force max component initial, final = 0.167005 1.17597e-11 Final line search alpha, max atom move = 1 1.17597e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6665 | 1.6665 | 1.6665 | 0.0 | 85.20 Neigh | 0.072695 | 0.072695 | 0.072695 | 0.0 | 3.72 Comm | 0.060857 | 0.060857 | 0.060857 | 0.0 | 3.11 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.1547 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 654560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654560 -395.05281 -395.05281 -11.23151 -101.72594 -58.581732 126.61315 -395.05281 0 654600 -395.05334 -395.05334 1.5141185 -1.1080307 -2.701028 8.3514142 -395.05334 0 654700 -395.05336 -395.05336 -0.41878401 -0.49826338 -0.42452026 -0.3335684 -395.05336 0 654800 -395.05336 -395.05336 -0.069990871 0.0024924643 -0.17531173 -0.037153342 -395.05336 0 654900 -395.05336 -395.05336 -0.067669646 -0.037071051 -0.057400511 -0.10853738 -395.05336 0 655000 -395.05336 -395.05336 -0.00063850019 -0.0095269947 0.0074260921 0.00018540199 -395.05336 0 655100 -395.05336 -395.05336 0.040157778 0.084702805 0.00097674986 0.03479378 -395.05336 0 655200 -395.05336 -395.05336 -0.011251572 0.0040538421 0.011482058 -0.049290616 -395.05336 0 655300 -395.05336 -395.05336 -0.014100107 -0.020876717 -0.0079743569 -0.013449249 -395.05336 0 655400 -395.05336 -395.05336 -0.00044950481 -0.00043734425 -0.00048337648 -0.0004277937 -395.05336 0 655500 -395.05336 -395.05336 6.6964198e-11 1.8471756e-08 -8.0247024e-09 -1.0246161e-08 -395.05336 0 655600 -395.05336 -395.05336 2.7326426e-09 4.854716e-08 4.4813359e-09 -4.4830568e-08 -395.05336 0 655700 -395.05336 -395.05336 -7.3616839e-09 -1.1557578e-08 -4.9342066e-09 -5.593267e-09 -395.05336 0 655730 -395.05336 -395.05336 -3.3241995e-10 -1.9245468e-09 4.7076169e-10 4.5652521e-10 -395.05336 0 Loop time of 2.71553 on 1 procs for 1170 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.052805279 -395.053363963 -395.053363963 Force two-norm initial, final = 0.219933 3.30666e-12 Force max component initial, final = 0.152123 2.31273e-12 Final line search alpha, max atom move = 1 2.31273e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3132 | 2.3132 | 2.3132 | 0.0 | 85.19 Neigh | 0.052396 | 0.052396 | 0.052396 | 0.0 | 1.93 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 3.72 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.05 Other | | 0.2472 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 655730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655730 -395.01178 -395.01178 -50.470035 -239.92517 -51.740816 140.25588 -395.01178 0 655800 -395.01251 -395.01251 -3.0458394 -0.92835758 -5.2442104 -2.9649502 -395.01251 0 655900 -395.01252 -395.01252 0.89514852 0.69230993 1.0452516 0.94788405 -395.01252 0 656000 -395.01252 -395.01252 -0.0087153098 0.015890008 -0.017854304 -0.024181634 -395.01252 0 656100 -395.01252 -395.01252 -0.0040365067 0.0018351789 0.0045755969 -0.018520296 -395.01252 0 656200 -395.01252 -395.01252 -3.0540236e-07 -1.6784424e-07 -5.3834294e-07 -2.100199e-07 -395.01252 0 656300 -395.01252 -395.01252 4.2511721e-09 -3.2186756e-08 3.3128659e-08 1.1811614e-08 -395.01252 0 656371 -395.01252 -395.01252 -7.6963215e-10 -1.1708362e-09 -7.0028009e-10 -4.3778017e-10 -395.01252 0 Loop time of 1.08125 on 1 procs for 641 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.011784857 -395.012520523 -395.012520523 Force two-norm initial, final = 0.349427 2.76015e-12 Force max component initial, final = 0.288271 1.40721e-12 Final line search alpha, max atom move = 1 1.40721e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96772 | 0.96772 | 0.96772 | 0.0 | 89.50 Neigh | 0.032225 | 0.032225 | 0.032225 | 0.0 | 2.98 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 1.86 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.06038 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 656371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656371 -394.96235 -394.96235 20.263841 -175.94109 -26.697611 263.43022 -394.96235 0 656400 -394.96408 -394.96408 -6.3204998 -7.2103543 -5.1093891 -6.641756 -394.96408 0 656500 -394.96422 -394.96422 0.13943444 1.7608542 -1.5284756 0.18592471 -394.96422 0 656600 -394.96423 -394.96423 -0.12897849 -0.4670501 0.17324807 -0.093133429 -394.96423 0 656700 -394.96423 -394.96423 -0.16248363 -0.19755604 -0.057304058 -0.23259079 -394.96423 0 656800 -394.96423 -394.96423 0.0029835493 0.0016733486 0.0038947016 0.0033825978 -394.96423 0 656900 -394.96423 -394.96423 5.9108923e-06 2.3090077e-05 -1.863111e-05 1.327371e-05 -394.96423 0 657000 -394.96423 -394.96423 3.9280441e-08 1.0919214e-06 -1.5974912e-06 6.2341111e-07 -394.96423 0 657100 -394.96423 -394.96423 -3.5471267e-09 -5.8050992e-09 -8.3699965e-10 -3.9992813e-09 -394.96423 0 657138 -394.96423 -394.96423 -1.2651372e-08 -1.6715234e-08 -7.8721244e-09 -1.3366758e-08 -394.96423 0 Loop time of 1.80619 on 1 procs for 767 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.962346395 -394.96422733 -394.96422733 Force two-norm initial, final = 0.401729 2.75773e-11 Force max component initial, final = 0.316505 2.00913e-11 Final line search alpha, max atom move = 1 2.00913e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5682 | 1.5682 | 1.5682 | 0.0 | 86.82 Neigh | 0.035814 | 0.035814 | 0.035814 | 0.0 | 1.98 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 3.19 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.1434 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 657138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657138 -394.9359 -394.9359 70.691802 51.442765 -57.557626 218.19027 -394.9359 0 657200 -394.93651 -394.93651 -9.9408975 -20.798901 0.53650955 -9.560301 -394.93651 0 657300 -394.93654 -394.93654 0.095585174 0.09577533 0.10522692 0.085753271 -394.93654 0 657400 -394.93654 -394.93654 0.79475361 0.85778017 1.3701153 0.1563654 -394.93654 0 657500 -394.93654 -394.93654 0.045004502 0.04960507 0.042443808 0.042964628 -394.93654 0 657600 -394.93654 -394.93654 -0.023039826 -0.03743457 -0.0073047205 -0.024380188 -394.93654 0 657700 -394.93654 -394.93654 -2.9874571e-05 -3.0816806e-05 -1.8899409e-05 -3.9907497e-05 -394.93654 0 657744 -394.93654 -394.93654 3.3903337e-06 3.0836168e-06 3.2428944e-06 3.84449e-06 -394.93654 0 Loop time of 0.903923 on 1 procs for 606 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.93589914 -394.936540877 -394.936540877 Force two-norm initial, final = 0.284662 7.31688e-09 Force max component initial, final = 0.262181 4.61917e-09 Final line search alpha, max atom move = 1 4.61917e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73405 | 0.73405 | 0.73405 | 0.0 | 81.21 Neigh | 0.078631 | 0.078631 | 0.078631 | 0.0 | 8.70 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 2.27 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.06 Other | | 0.07003 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 60 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 : 657744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657744 -394.8855 -394.8855 106.30698 -55.020844 15.059009 358.88278 -394.8855 0 657800 -394.88843 -394.88843 -0.88957848 3.7881754 -2.2988854 -4.1580254 -394.88843 0 657900 -394.88852 -394.88852 -0.042862201 -1.404281 0.71434426 0.56135018 -394.88852 0 658000 -394.88852 -394.88852 -0.16477022 -0.15913866 -0.079707269 -0.25546474 -394.88852 0 658100 -394.88852 -394.88852 0.77398372 0.4438917 1.6276728 0.25038672 -394.88852 0 658200 -394.88852 -394.88852 0.0012168602 0.0077495047 -0.001607479 -0.0024914452 -394.88852 0 658300 -394.88852 -394.88852 -0.00014591689 -0.00016899621 -0.00015573928 -0.00011301518 -394.88852 0 658400 -394.88852 -394.88852 5.1568888e-06 2.3963446e-06 -3.6699699e-06 1.6744292e-05 -394.88852 0 658500 -394.88852 -394.88852 5.7202024e-09 2.0397456e-07 6.3965527e-08 -2.5077948e-07 -394.88852 0 658600 -394.88852 -394.88852 5.3316998e-09 2.6172425e-09 7.7608481e-09 5.6170087e-09 -394.88852 0 658629 -394.88852 -394.88852 -1.2600398e-09 -2.6287241e-09 5.5738875e-11 -1.2071341e-09 -394.88852 0 Loop time of 2.01285 on 1 procs for 885 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885503044 -394.888523734 -394.888523734 Force two-norm initial, final = 0.464115 4.08787e-12 Force max component initial, final = 0.431305 3.16063e-12 Final line search alpha, max atom move = 1 3.16063e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7428 | 1.7428 | 1.7428 | 0.0 | 86.58 Neigh | 0.080362 | 0.080362 | 0.080362 | 0.0 | 3.99 Comm | 0.077223 | 0.077223 | 0.077223 | 0.0 | 3.84 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0092092 | 0.0092092 | 0.0092092 | 0.0 | 0.46 Other | | 0.1031 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23915 ave 23915 max 23915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23915 Ave neighs/atom = 206.164 Neighbor list builds = 82 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 : 658629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658629 -394.84271 -394.84271 103.6613 -18.824526 6.7593828 323.04905 -394.84271 0 658700 -394.84497 -394.84497 -1.8852098 -0.16702105 -3.8414785 -1.6471298 -394.84497 0 658800 -394.84501 -394.84501 0.1243734 0.097614397 0.15809079 0.11741502 -394.84501 0 658900 -394.84501 -394.84501 0.26828463 0.022007112 0.46821478 0.314632 -394.84501 0 659000 -394.84501 -394.84501 0.20983128 0.28484499 0.25732293 0.087325921 -394.84501 0 659100 -394.84501 -394.84501 -0.010674931 -0.027305115 -0.0085457676 0.00382609 -394.84501 0 659200 -394.84501 -394.84501 0.00045924679 -0.004431662 0.0014077609 0.0044016415 -394.84501 0 659300 -394.84501 -394.84501 6.9913287e-05 9.117908e-05 6.2631784e-05 5.5928996e-05 -394.84501 0 659400 -394.84501 -394.84501 -4.7993859e-09 1.6666186e-08 -2.3804644e-08 -7.2596992e-09 -394.84501 0 659500 -394.84501 -394.84501 4.9462511e-08 4.9668542e-08 7.2032565e-08 2.6686426e-08 -394.84501 0 659562 -394.84501 -394.84501 -3.8467354e-09 -4.360076e-09 -4.2569423e-09 -2.9231879e-09 -394.84501 0 Loop time of 2.07534 on 1 procs for 933 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.842712119 -394.845013922 -394.845013922 Force two-norm initial, final = 0.413048 8.65003e-12 Force max component initial, final = 0.388342 5.24317e-12 Final line search alpha, max atom move = 1 5.24317e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7727 | 1.7727 | 1.7727 | 0.0 | 85.42 Neigh | 0.059985 | 0.059985 | 0.059985 | 0.0 | 2.89 Comm | 0.062702 | 0.062702 | 0.062702 | 0.0 | 3.02 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.05 Other | | 0.1788 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 86 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 : 659562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659562 -394.80398 -394.80398 109.87156 4.9011044 0.33337049 324.38021 -394.80398 0 659600 -394.80592 -394.80592 -9.1774255 0.50293149 12.131513 -40.16672 -394.80592 0 659700 -394.80601 -394.80601 -13.995525 -10.717911 -9.9932127 -21.275452 -394.80601 0 659800 -394.80601 -394.80601 -0.0074528786 0.015258161 -0.028179862 -0.0094369348 -394.80601 0 659900 -394.80601 -394.80601 -0.003082852 -0.010739424 -0.0014968173 0.0029876851 -394.80601 0 660000 -394.80601 -394.80601 -0.00062683701 -0.00081628957 -0.00062887146 -0.00043535002 -394.80601 0 660100 -394.80601 -394.80601 -7.7004128e-07 -2.7327328e-06 1.1531479e-06 -7.3053898e-07 -394.80601 0 660156 -394.80601 -394.80601 2.3143288e-07 1.4883752e-07 2.8917602e-07 2.5628511e-07 -394.80601 0 Loop time of 1.34726 on 1 procs for 594 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.803977191 -394.806010199 -394.806010199 Force two-norm initial, final = 0.410458 4.99538e-10 Force max component initial, final = 0.390034 3.47785e-10 Final line search alpha, max atom move = 1 3.47785e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 87.14 Neigh | 0.051932 | 0.051932 | 0.051932 | 0.0 | 3.85 Comm | 0.047385 | 0.047385 | 0.047385 | 0.0 | 3.52 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.05 Other | | 0.07322 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 65 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 : 660156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660156 -394.77079 -394.77079 118.2702 28.162255 -5.2819621 331.93031 -394.77079 0 660200 -394.77254 -394.77254 -10.409763 -33.159531 11.504211 -9.5739699 -394.77254 0 660300 -394.77261 -394.77261 -0.82889612 -1.3794746 -0.15173268 -0.9554811 -394.77261 0 660400 -394.77261 -394.77261 -0.19058907 -0.93321877 0.19044952 0.17100203 -394.77261 0 660500 -394.77261 -394.77261 -0.00065895529 -0.039760355 0.0099974849 0.027786005 -394.77261 0 660600 -394.77261 -394.77261 0.00015044676 0.0022422682 0.0020780976 -0.0038690255 -394.77261 0 660700 -394.77261 -394.77261 -5.1928487e-05 -7.9965209e-05 9.2889987e-07 -7.6749151e-05 -394.77261 0 660726 -394.77261 -394.77261 -2.7846776e-07 1.9476166e-06 -3.2688999e-06 4.8588003e-07 -394.77261 0 Loop time of 0.967355 on 1 procs for 570 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770785274 -394.772607748 -394.772607748 Force two-norm initial, final = 0.417318 4.90973e-09 Force max component initial, final = 0.399206 3.93253e-09 Final line search alpha, max atom move = 1 3.93253e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81577 | 0.81577 | 0.81577 | 0.0 | 84.33 Neigh | 0.068259 | 0.068259 | 0.068259 | 0.0 | 7.06 Comm | 0.029296 | 0.029296 | 0.029296 | 0.0 | 3.03 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.05333 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24105 ave 24105 max 24105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24105 Ave neighs/atom = 207.802 Neighbor list builds = 56 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 : 660726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660726 -394.74441 -394.74441 123.61101 58.760666 -8.5854881 320.65786 -394.74441 0 660800 -394.74587 -394.74587 -0.67972544 -0.28772069 0.3230661 -2.0745217 -394.74587 0 660900 -394.7459 -394.7459 0.38045552 0.62041748 0.36248211 0.15846697 -394.7459 0 661000 -394.7459 -394.7459 0.55443858 -0.007117354 0.85100902 0.81942408 -394.7459 0 661100 -394.7459 -394.7459 -0.11046899 -0.098606673 -0.06531935 -0.16748094 -394.7459 0 661200 -394.7459 -394.7459 -0.046039922 -0.026224556 -0.077188164 -0.034707046 -394.7459 0 661300 -394.7459 -394.7459 -0.017477897 -0.013650873 -0.034807274 -0.0039755451 -394.7459 0 661400 -394.7459 -394.7459 -0.065717082 -0.005436144 -0.051728245 -0.13998686 -394.7459 0 661500 -394.7459 -394.7459 -0.002419201 -0.0024050858 -0.0024164488 -0.0024360683 -394.7459 0 661600 -394.7459 -394.7459 -6.4936093e-05 -8.5058984e-05 -9.2484558e-05 -1.7264737e-05 -394.7459 0 661700 -394.7459 -394.7459 1.7930922e-07 2.0168264e-07 1.6026897e-07 1.7597604e-07 -394.7459 0 661800 -394.7459 -394.7459 6.27363e-09 1.9768426e-08 -1.401883e-08 1.3071294e-08 -394.7459 0 661816 -394.7459 -394.7459 1.3243451e-10 -5.6858629e-10 3.5517275e-10 6.1071709e-10 -394.7459 0 Loop time of 2.52458 on 1 procs for 1090 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744410684 -394.745901335 -394.745901335 Force two-norm initial, final = 0.405149 2.72266e-12 Force max component initial, final = 0.385743 7.34634e-13 Final line search alpha, max atom move = 1 7.34634e-13 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1684 | 2.1684 | 2.1684 | 0.0 | 85.89 Neigh | 0.067993 | 0.067993 | 0.067993 | 0.0 | 2.69 Comm | 0.090145 | 0.090145 | 0.090145 | 0.0 | 3.57 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.04 Other | | 0.1967 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 70 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 : 661816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661816 -394.72532 -394.72532 119.23504 85.11119 -9.3674819 281.9614 -394.72532 0 661900 -394.72633 -394.72633 5.1731778 -6.1652584 6.2328637 15.451928 -394.72633 0 662000 -394.72635 -394.72635 -0.21020387 -0.031889064 -0.28375614 -0.31496639 -394.72635 0 662100 -394.72635 -394.72635 -0.085996925 -0.02856584 -0.033433671 -0.19599127 -394.72635 0 662200 -394.72635 -394.72635 -0.031041115 -0.03466367 -0.025308234 -0.033151441 -394.72635 0 662300 -394.72635 -394.72635 -0.00015472469 -0.00018306702 -0.0001316543 -0.00014945274 -394.72635 0 662400 -394.72635 -394.72635 -8.3826906e-05 -8.8092624e-05 -7.1829809e-05 -9.1558285e-05 -394.72635 0 662413 -394.72635 -394.72635 9.6793643e-07 9.7137754e-07 2.0255195e-06 -9.3087761e-08 -394.72635 0 Loop time of 1.40784 on 1 procs for 597 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72531961 -394.726350032 -394.726350032 Force two-norm initial, final = 0.363516 1.01057e-08 Force max component initial, final = 0.339274 2.43801e-09 Final line search alpha, max atom move = 1 2.43801e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 83.74 Neigh | 0.082713 | 0.082713 | 0.082713 | 0.0 | 5.88 Comm | 0.044675 | 0.044675 | 0.044675 | 0.0 | 3.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.04 Other | | 0.1007 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 64 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 : 662413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662413 -394.71342 -394.71342 98.136557 90.151655 -8.961407 213.21942 -394.71342 0 662500 -394.71393 -394.71393 8.2057734 4.5448961 1.4698816 18.602542 -394.71393 0 662600 -394.71395 -394.71395 0.52708394 0.58962216 0.75292215 0.23870752 -394.71395 0 662700 -394.71395 -394.71395 0.35879523 0.67380978 0.29043582 0.11214009 -394.71395 0 662800 -394.71395 -394.71395 -0.0039547809 -0.021063647 0.005712413 0.0034868915 -394.71395 0 662900 -394.71395 -394.71395 -0.00040573556 0.0083550089 -0.0025401123 -0.0070321033 -394.71395 0 663000 -394.71395 -394.71395 0.0016589618 0.00036344635 0.0015956458 0.0030177933 -394.71395 0 663100 -394.71395 -394.71395 -1.2894034e-05 -1.1744459e-05 -1.5548502e-05 -1.1389141e-05 -394.71395 0 663200 -394.71395 -394.71395 2.7867902e-08 6.7149605e-08 3.588184e-08 -1.9427739e-08 -394.71395 0 663300 -394.71395 -394.71395 5.2631213e-09 -7.5340808e-09 -7.6381722e-09 3.0961617e-08 -394.71395 0 663395 -394.71395 -394.71395 -8.388388e-10 2.2198091e-09 -2.1952809e-09 -2.5410446e-09 -394.71395 0 Loop time of 1.91586 on 1 procs for 982 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.713418635 -394.713945859 -394.713945859 Force two-norm initial, final = 0.283963 4.97521e-12 Force max component initial, final = 0.256617 3.05819e-12 Final line search alpha, max atom move = 1 3.05819e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6968 | 1.6968 | 1.6968 | 0.0 | 88.57 Neigh | 0.040083 | 0.040083 | 0.040083 | 0.0 | 2.09 Comm | 0.042873 | 0.042873 | 0.042873 | 0.0 | 2.24 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.05 Other | | 0.1349 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 36 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 : 663395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663395 -394.70823 -394.70823 53.344496 58.98925 -11.725856 112.77009 -394.70823 0 663400 -394.70827 -394.70827 66.554922 13.577412 21.566351 164.521 -394.70827 0 663500 -394.70836 -394.70836 1.1719156 1.5873453 0.95727803 0.97112343 -394.70836 0 663600 -394.70836 -394.70836 1.009052 1.2393256 0.61086769 1.1769628 -394.70836 0 663700 -394.70836 -394.70836 0.55448933 0.91445925 0.37133838 0.37767035 -394.70836 0 663800 -394.70836 -394.70836 -0.7227738 -1.4457397 -1.2441354 0.52155367 -394.70836 0 663900 -394.70836 -394.70836 -0.12977215 -0.16004889 -0.23028859 0.0010210365 -394.70836 0 664000 -394.70836 -394.70836 -0.14378179 -0.12783938 -0.35412243 0.050616426 -394.70836 0 664100 -394.70836 -394.70836 -0.19311869 -0.15137528 -0.20975384 -0.21822694 -394.70836 0 664200 -394.70836 -394.70836 -0.0055943599 -0.0047399493 -0.005887689 -0.0061554415 -394.70836 0 664300 -394.70836 -394.70836 -2.7068788e-06 -1.5491419e-05 -3.8694566e-05 4.6065349e-05 -394.70836 0 664400 -394.70836 -394.70836 -6.2709893e-08 -3.6444832e-07 -1.7112056e-07 3.474392e-07 -394.70836 0 664500 -394.70836 -394.70836 4.8962153e-09 9.5153434e-09 -3.4508387e-08 3.9681689e-08 -394.70836 0 664591 -394.70836 -394.70836 -1.6571081e-09 -1.8694811e-09 -3.1433632e-09 4.1519866e-11 -394.70836 0 Loop time of 2.926 on 1 procs for 1196 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708234485 -394.708364272 -394.708364272 Force two-norm initial, final = 0.155693 5.42837e-12 Force max component initial, final = 0.135747 3.78443e-12 Final line search alpha, max atom move = 1 3.78443e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5799 | 2.5799 | 2.5799 | 0.0 | 88.17 Neigh | 0.022936 | 0.022936 | 0.022936 | 0.0 | 0.78 Comm | 0.050549 | 0.050549 | 0.050549 | 0.0 | 1.73 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.05 Other | | 0.271 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 13 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 : 664591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664591 -394.70929 -394.70929 -3.1478196 5.5062192 -16.554273 1.6045947 -394.70929 0 664600 -394.70931 -394.70931 0.73753707 -0.48520037 -1.0622051 3.7600167 -394.70931 0 664700 -394.70932 -394.70932 -3.0189239 -2.7747197 -2.7360389 -3.5460131 -394.70932 0 664800 -394.70932 -394.70932 -0.0029028294 -0.0022905954 0.13407399 -0.14049188 -394.70932 0 664900 -394.70932 -394.70932 0.0047849278 0.0044777764 -0.00066620643 0.010543213 -394.70932 0 665000 -394.70932 -394.70932 2.7214257e-06 9.2957241e-05 -8.5068207e-05 2.7524322e-07 -394.70932 0 665100 -394.70932 -394.70932 1.7912484e-09 1.9459314e-08 -1.0690317e-10 -1.3978666e-08 -394.70932 0 665113 -394.70932 -394.70932 -1.9826813e-08 -1.3450008e-08 -1.9017837e-08 -2.7012594e-08 -394.70932 0 Loop time of 1.2841 on 1 procs for 522 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709291947 -394.709319354 -394.709319354 Force two-norm initial, final = 0.0260099 4.36378e-11 Force max component initial, final = 0.0199291 3.25188e-11 Final line search alpha, max atom move = 1 3.25188e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 85.99 Neigh | 0.015526 | 0.015526 | 0.015526 | 0.0 | 1.21 Comm | 0.039046 | 0.039046 | 0.039046 | 0.0 | 3.04 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.1245 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 665113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665113 -394.71682 -394.71682 -45.848979 -29.109464 -12.983251 -95.454222 -394.71682 0 665200 -394.71706 -394.71706 1.7456773 2.4587358 1.8415239 0.93677204 -394.71706 0 665300 -394.71706 -394.71706 0.39002161 0.97371956 0.2661266 -0.069781338 -394.71706 0 665400 -394.71706 -394.71706 -0.089698058 0.18227001 -0.096809851 -0.35455433 -394.71706 0 665500 -394.71706 -394.71706 -1.7756839 -2.0450769 -1.6815768 -1.6003978 -394.71706 0 665600 -394.71706 -394.71706 0.043059916 0.044457734 0.0084895781 0.076232436 -394.71706 0 665700 -394.71706 -394.71706 -8.1962396e-06 -2.9760948e-05 -1.7315357e-05 2.2487586e-05 -394.71706 0 665800 -394.71706 -394.71706 -2.9122029e-06 -2.9824868e-06 -1.0235149e-06 -4.7306071e-06 -394.71706 0 665844 -394.71706 -394.71706 1.9983593e-07 2.7506877e-07 1.2799349e-07 1.9644554e-07 -394.71706 0 Loop time of 1.81313 on 1 procs for 731 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.716816347 -394.717060447 -394.717060447 Force two-norm initial, final = 0.128177 4.38373e-10 Force max component initial, final = 0.114912 3.31114e-10 Final line search alpha, max atom move = 1 3.31114e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 86.92 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 1.43 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 2.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.05 Other | | 0.1655 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665844 -394.7316 -394.7316 -72.626183 -37.532132 -3.5028587 -176.84356 -394.7316 0 665900 -394.73223 -394.73223 -48.761413 -26.322957 -51.240946 -68.720338 -394.73223 0 666000 -394.73226 -394.73226 -0.17303451 0.38468164 -1.7188482 0.81506299 -394.73226 0 666100 -394.73226 -394.73226 -0.090871087 -0.047364751 -0.65512303 0.42987452 -394.73226 0 666200 -394.73226 -394.73226 0.18288221 0.18351784 0.1824137 0.1827151 -394.73226 0 666300 -394.73226 -394.73226 -0.051839952 -0.062317337 -0.053412967 -0.039789554 -394.73226 0 666400 -394.73226 -394.73226 1.5085898e-05 2.5202849e-05 2.0035494e-05 1.9349248e-08 -394.73226 0 666500 -394.73226 -394.73226 -2.852696e-06 -2.4801671e-06 -2.9072028e-06 -3.1707181e-06 -394.73226 0 666600 -394.73226 -394.73226 1.081062e-08 2.2956543e-08 7.4463805e-09 2.0289363e-09 -394.73226 0 666700 -394.73226 -394.73226 -9.5724245e-09 -9.0700247e-09 -2.3685019e-09 -1.7278747e-08 -394.73226 0 666788 -394.73226 -394.73226 -2.0285033e-10 4.5995766e-10 2.1316998e-09 -3.2002084e-09 -394.73226 0 Loop time of 1.5747 on 1 procs for 944 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731596365 -394.732264728 -394.732264728 Force two-norm initial, final = 0.227565 5.30126e-12 Force max component initial, final = 0.21287 3.85221e-12 Final line search alpha, max atom move = 1 3.85221e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 83.74 Neigh | 0.066989 | 0.066989 | 0.066989 | 0.0 | 4.25 Comm | 0.042359 | 0.042359 | 0.042359 | 0.0 | 2.69 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.1455 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666788 -394.75465 -394.75465 -91.236398 -30.816027 3.6828903 -246.57606 -394.75465 0 666800 -394.75562 -394.75562 -29.8445 -4.5230179 -36.47982 -48.530662 -394.75562 0 666900 -394.75585 -394.75585 1.9459691 0.48982404 8.3610379 -3.0129547 -394.75585 0 667000 -394.75586 -394.75586 -0.026247918 -0.096380872 -0.024146883 0.041784001 -394.75586 0 667100 -394.75586 -394.75586 -0.07738196 -0.011595439 0.10188778 -0.32243822 -394.75586 0 667200 -394.75586 -394.75586 -0.0005616166 -0.0021111758 -0.0052136752 0.0056400013 -394.75586 0 667300 -394.75586 -394.75586 1.4644205e-05 4.6516876e-05 5.1039608e-05 -5.3623869e-05 -394.75586 0 667400 -394.75586 -394.75586 -2.0999988e-05 -0.00016491801 8.6434722e-05 1.5483328e-05 -394.75586 0 667500 -394.75586 -394.75586 -1.0819242e-07 -1.1091853e-06 1.1395317e-06 -3.5492365e-07 -394.75586 0 667600 -394.75586 -394.75586 5.5177181e-09 3.4894358e-08 -5.9877481e-09 -1.2353455e-08 -394.75586 0 667700 -394.75586 -394.75586 -4.6664926e-10 -2.9234611e-10 -9.7059413e-10 -1.3700754e-10 -394.75586 0 667734 -394.75586 -394.75586 2.1347897e-09 3.7888016e-09 3.8341182e-09 -1.2185507e-09 -394.75586 0 Loop time of 1.48141 on 1 procs for 946 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754653329 -394.75585795 -394.75585795 Force two-norm initial, final = 0.311624 6.90293e-12 Force max component initial, final = 0.296759 4.61317e-12 Final line search alpha, max atom move = 1 4.61317e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 88.63 Neigh | 0.030272 | 0.030272 | 0.030272 | 0.0 | 2.04 Comm | 0.030613 | 0.030613 | 0.030613 | 0.0 | 2.07 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1065 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 58 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 : 667734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667734 -394.78691 -394.78691 -109.85663 -24.355295 2.7566319 -307.97123 -394.78691 0 667800 -394.78866 -394.78866 11.859397 -0.427825 30.209624 5.7963928 -394.78866 0 667900 -394.7887 -394.7887 0.36868846 0.013325183 0.63538429 0.45735591 -394.7887 0 668000 -394.7887 -394.7887 0.48074695 1.2633072 -0.15297042 0.33190403 -394.7887 0 668100 -394.7887 -394.7887 -0.27667968 -0.48321827 -0.1662183 -0.18060248 -394.7887 0 668200 -394.7887 -394.7887 0.0023393006 -0.0032993328 -0.02622731 0.036544544 -394.7887 0 668300 -394.7887 -394.7887 0.00081783902 0.0014960293 0.00047131074 0.000486177 -394.7887 0 668400 -394.7887 -394.7887 6.9172887e-05 7.2932742e-05 5.2710971e-05 8.1874947e-05 -394.7887 0 668500 -394.7887 -394.7887 1.388421e-07 6.1537142e-06 -1.1555137e-06 -4.5816741e-06 -394.7887 0 668600 -394.7887 -394.7887 9.0078677e-10 1.1081213e-09 2.5488569e-09 -9.5461791e-10 -394.7887 0 668691 -394.7887 -394.7887 -1.7527251e-09 -2.1918263e-09 3.6855527e-12 -3.0700345e-09 -394.7887 0 Loop time of 1.51946 on 1 procs for 957 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786914686 -394.788699608 -394.788699608 Force two-norm initial, final = 0.386395 5.35854e-12 Force max component initial, final = 0.370569 3.69433e-12 Final line search alpha, max atom move = 1 3.69433e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 87.35 Neigh | 0.030717 | 0.030717 | 0.030717 | 0.0 | 2.02 Comm | 0.046071 | 0.046071 | 0.046071 | 0.0 | 3.03 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1143 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 Neighbor list builds = 63 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 : 668691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668691 -394.82886 -394.82886 -130.36903 -22.073431 -6.6399083 -362.39376 -394.82886 0 668700 -394.83048 -394.83048 -5.0789008 -52.729159 89.865431 -52.372974 -394.83048 0 668800 -394.83122 -394.83122 -1.9800969 1.0531272 -7.0980292 0.1046113 -394.83122 0 668900 -394.83123 -394.83123 -0.037155639 -0.14947361 -0.30410805 0.34211473 -394.83123 0 669000 -394.83123 -394.83123 -0.0019301211 0.0046853507 -0.027749191 0.017273477 -394.83123 0 669100 -394.83123 -394.83123 0.00010945399 0.00099906248 -0.0013857647 0.00071506422 -394.83123 0 669200 -394.83123 -394.83123 1.5380016e-05 1.6806052e-05 1.4265418e-05 1.5068578e-05 -394.83123 0 669300 -394.83123 -394.83123 4.5857528e-08 -5.8688687e-08 3.0797467e-07 -1.1171339e-07 -394.83123 0 669400 -394.83123 -394.83123 -5.1801808e-09 6.6695252e-09 -9.6698461e-09 -1.2540222e-08 -394.83123 0 669500 -394.83123 -394.83123 1.3374614e-10 1.9225645e-09 1.4885453e-09 -3.0098714e-09 -394.83123 0 669532 -394.83123 -394.83123 5.2875668e-11 4.3845496e-11 6.3388481e-11 5.1393026e-11 -394.83123 0 Loop time of 1.42648 on 1 procs for 841 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.828862925 -394.831229059 -394.831229059 Force two-norm initial, final = 0.453182 7.22359e-13 Force max component initial, final = 0.43594 2.08463e-13 Final line search alpha, max atom move = 1 2.08463e-13 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 86.56 Neigh | 0.046756 | 0.046756 | 0.046756 | 0.0 | 3.28 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 3.12 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.09934 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 88 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 : 669532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669532 -394.88067 -394.88067 -146.09332 -8.1410595 -19.122521 -411.01637 -394.88067 0 669600 -394.88353 -394.88353 9.8925873 28.676271 12.572279 -11.570788 -394.88353 0 669700 -394.88364 -394.88364 -0.43332404 -0.15286446 -0.43437069 -0.71273696 -394.88364 0 669800 -394.88364 -394.88364 -0.26116973 -0.7327313 0.025082702 -0.075860592 -394.88364 0 669900 -394.88364 -394.88364 0.014211554 0.057650398 0.022133424 -0.037149159 -394.88364 0 670000 -394.88364 -394.88364 0.025503569 -0.025268924 0.011791349 0.089988282 -394.88364 0 670100 -394.88364 -394.88364 0.079646341 0.088817241 -0.021642394 0.17176418 -394.88364 0 670200 -394.88364 -394.88364 0.0095015672 0.042366711 -0.039482461 0.025620451 -394.88364 0 670300 -394.88364 -394.88364 -0.029264312 -0.12985666 -0.07286503 0.11492876 -394.88364 0 670400 -394.88364 -394.88364 3.7114923e-06 -0.00014273057 -0.00013187474 0.00028573979 -394.88364 0 670500 -394.88364 -394.88364 3.23165e-06 4.5103396e-06 5.0221247e-06 1.6248562e-07 -394.88364 0 670600 -394.88364 -394.88364 -1.1426367e-06 -9.3946803e-07 -1.2301576e-06 -1.2582845e-06 -394.88364 0 670667 -394.88364 -394.88364 -6.590001e-09 5.3483918e-10 -5.8470279e-09 -1.4457814e-08 -394.88364 0 Loop time of 2.45286 on 1 procs for 1135 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.880669456 -394.883643598 -394.883643598 Force two-norm initial, final = 0.512844 2.0145e-11 Force max component initial, final = 0.494281 1.73887e-11 Final line search alpha, max atom move = 1 1.73887e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.088 | 2.088 | 2.088 | 0.0 | 85.12 Neigh | 0.076139 | 0.076139 | 0.076139 | 0.0 | 3.10 Comm | 0.078886 | 0.078886 | 0.078886 | 0.0 | 3.22 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.016936 | 0.016936 | 0.016936 | 0.0 | 0.69 Other | | 0.1927 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 78 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 : 670667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670667 -394.94257 -394.94257 -155.35981 27.777395 -30.122859 -463.73395 -394.94257 0 670700 -394.94609 -394.94609 -29.962936 -4.1665887 -150.15495 64.432728 -394.94609 0 670800 -394.94644 -394.94644 5.5935848 5.3165832 5.9649849 5.4991864 -394.94644 0 670900 -394.94646 -394.94646 -0.86950687 -1.8252148 -0.15623233 -0.62707346 -394.94646 0 671000 -394.94646 -394.94646 -0.42681744 -0.15674404 -0.27585228 -0.84785602 -394.94646 0 671100 -394.94646 -394.94646 0.02026736 -0.099209539 0.004378962 0.15563266 -394.94646 0 671200 -394.94646 -394.94646 -0.10620018 -0.11170527 -0.21497567 0.0080803937 -394.94646 0 671300 -394.94646 -394.94646 -0.26486094 -0.28040623 -0.29868531 -0.21549126 -394.94646 0 671400 -394.94646 -394.94646 8.7596142e-05 -0.010494001 0.014439703 -0.0036829137 -394.94646 0 671500 -394.94646 -394.94646 -0.0050367563 -8.3529918e-05 -0.011713064 -0.003313675 -394.94646 0 671544 -394.94646 -394.94646 0.00012163148 0.00073732547 -0.00088341357 0.00051098255 -394.94646 0 Loop time of 2.06299 on 1 procs for 877 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942566033 -394.946457648 -394.946457648 Force two-norm initial, final = 0.579944 1.69709e-06 Force max component initial, final = 0.55749 1.06161e-06 Final line search alpha, max atom move = 1 1.06161e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7935 | 1.7935 | 1.7935 | 0.0 | 86.94 Neigh | 0.065862 | 0.065862 | 0.065862 | 0.0 | 3.19 Comm | 0.041073 | 0.041073 | 0.041073 | 0.0 | 1.99 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.05 Other | | 0.1614 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23922 ave 23922 max 23922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23922 Ave neighs/atom = 206.224 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671544 -395.01441 -395.01441 -118.24416 132.3863 -26.980176 -460.1386 -395.01441 0 671600 -395.01784 -395.01784 -13.540256 -55.852332 21.015399 -5.7838358 -395.01784 0 671700 -395.01798 -395.01798 0.09740766 -0.79766896 0.28959058 0.80030136 -395.01798 0 671800 -395.01798 -395.01798 -0.50419235 0.21177377 -0.22245557 -1.5018953 -395.01798 0 671900 -395.01798 -395.01798 0.44125207 0.37017745 1.0927233 -0.13914458 -395.01798 0 672000 -395.01798 -395.01798 -0.14957454 -0.32617533 0.14730347 -0.26985175 -395.01798 0 672100 -395.01798 -395.01798 -0.081678825 -0.11939897 -0.066307405 -0.059330103 -395.01798 0 672200 -395.01798 -395.01798 -0.38067476 -0.18969221 -0.70331403 -0.24901803 -395.01798 0 672300 -395.01798 -395.01798 -0.0064145337 -0.0013954459 -0.0047838592 -0.013064296 -395.01798 0 672400 -395.01798 -395.01798 0.0029349267 0.0022906406 0.0041040817 0.0024100579 -395.01798 0 672500 -395.01798 -395.01798 -7.0861123e-07 -1.0871215e-06 2.6642313e-06 -3.7029435e-06 -395.01798 0 672600 -395.01798 -395.01798 5.656452e-09 9.4098216e-09 7.3332815e-09 2.2625276e-10 -395.01798 0 672678 -395.01798 -395.01798 -3.741829e-08 -3.0255899e-08 -4.5879232e-08 -3.6119738e-08 -395.01798 0 Loop time of 2.67136 on 1 procs for 1134 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014413216 -395.017983563 -395.017983563 Force two-norm initial, final = 0.596424 7.91338e-11 Force max component initial, final = 0.552963 5.51223e-11 Final line search alpha, max atom move = 1 5.51223e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3545 | 2.3545 | 2.3545 | 0.0 | 88.14 Neigh | 0.055626 | 0.055626 | 0.055626 | 0.0 | 2.08 Comm | 0.053064 | 0.053064 | 0.053064 | 0.0 | 1.99 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.05 Other | | 0.2067 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 672678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672678 -395.08626 -395.08626 -31.910541 226.99496 4.8210827 -327.54766 -395.08626 0 672700 -395.08775 -395.08775 -22.14905 3.9963649 -84.228718 13.785203 -395.08775 0 672800 -395.08794 -395.08794 1.1045522 8.6819387 -0.96544859 -4.4028337 -395.08794 0 672900 -395.08795 -395.08795 0.45278992 0.56619212 0.42841967 0.36375798 -395.08795 0 673000 -395.08795 -395.08795 -0.15907812 -0.13662189 -0.18209799 -0.15851449 -395.08795 0 673100 -395.08795 -395.08795 1.6811133e-07 -6.8318966e-06 -1.0709236e-05 1.8045467e-05 -395.08795 0 673196 -395.08795 -395.08795 7.5293903e-08 8.3808784e-08 8.9839343e-08 5.223358e-08 -395.08795 0 Loop time of 1.29951 on 1 procs for 518 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.086260309 -395.087945278 -395.087945278 Force two-norm initial, final = 0.491526 2.13241e-10 Force max component initial, final = 0.393523 1.07932e-10 Final line search alpha, max atom move = 1 1.07932e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 84.42 Neigh | 0.11511 | 0.11511 | 0.11511 | 0.0 | 8.86 Comm | 0.018738 | 0.018738 | 0.018738 | 0.0 | 1.44 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.04 Other | | 0.06793 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 673196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673196 -395.14839 -395.14839 -50.222942 100.81223 31.193907 -282.67496 -395.14839 0 673200 -395.14907 -395.14907 157.72041 233.34674 325.08059 -85.266107 -395.14907 0 673300 -395.14961 -395.14961 0.52902076 -3.4574772 1.5705127 3.4740268 -395.14961 0 673400 -395.14962 -395.14962 0.014138377 0.013013895 0.041393508 -0.011992273 -395.14962 0 673500 -395.14962 -395.14962 -0.046117014 -0.053370806 -0.03075929 -0.054220947 -395.14962 0 673600 -395.14962 -395.14962 0.0002187792 0.00081203886 -6.0222869e-05 -9.5478389e-05 -395.14962 0 673685 -395.14962 -395.14962 0.00013473434 0.0010041344 -0.0003969511 -0.00020298024 -395.14962 0 Loop time of 1.22338 on 1 procs for 489 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148392086 -395.149620357 -395.149620357 Force two-norm initial, final = 0.374945 1.32367e-06 Force max component initial, final = 0.339587 1.20594e-06 Final line search alpha, max atom move = 1 1.20594e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0678 | 1.0678 | 1.0678 | 0.0 | 87.28 Neigh | 0.056339 | 0.056339 | 0.056339 | 0.0 | 4.61 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 1.76 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.04 Other | | 0.07701 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673685 -395.20115 -395.20115 -103.58953 -73.035264 45.885587 -283.61891 -395.20115 0 673700 -395.20222 -395.20222 -5.4982958 -26.725022 14.298643 -4.068508 -395.20222 0 673800 -395.20241 -395.20241 -2.3212584 -8.1562317 -2.7985015 3.9909582 -395.20241 0 673900 -395.20242 -395.20242 0.48006083 0.18652073 0.55476999 0.69889176 -395.20242 0 674000 -395.20242 -395.20242 0.2287336 0.27143273 0.11456588 0.30020219 -395.20242 0 674043 -395.20242 -395.20242 -0.0057095058 -0.0073917799 -0.0083565939 -0.0013801437 -395.20242 0 Loop time of 0.897598 on 1 procs for 358 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.201146866 -395.202417308 -395.202417308 Force two-norm initial, final = 0.368534 2.20985e-05 Force max component initial, final = 0.340689 1.00349e-05 Final line search alpha, max atom move = 1 1.00349e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73686 | 0.73686 | 0.73686 | 0.0 | 82.09 Neigh | 0.082155 | 0.082155 | 0.082155 | 0.0 | 9.15 Comm | 0.017214 | 0.017214 | 0.017214 | 0.0 | 1.92 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.05 Other | | 0.06082 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 Neighbor list builds = 49 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674043 -395.24612 -395.24612 -129.10546 -177.92486 53.78406 -263.17556 -395.24612 0 674100 -395.24717 -395.24717 -6.083819 -6.2180523 -5.7697656 -6.263639 -395.24717 0 674200 -395.24721 -395.24721 0.24937645 -0.49806776 0.74878863 0.49740848 -395.24721 0 674300 -395.24721 -395.24721 -0.22850988 -0.27748825 -0.23044496 -0.17759644 -395.24721 0 674400 -395.24721 -395.24721 -0.015477106 -0.020932034 -0.0084490505 -0.017050234 -395.24721 0 674404 -395.24721 -395.24721 0.00044152294 -0.00036597549 0.00095933753 0.00073120679 -395.24721 0 Loop time of 0.914648 on 1 procs for 361 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246116008 -395.247209977 -395.247209977 Force two-norm initial, final = 0.396146 8.90036e-06 Force max component initial, final = 0.316078 2.23336e-06 Final line search alpha, max atom move = 1 2.23336e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76426 | 0.76426 | 0.76426 | 0.0 | 83.56 Neigh | 0.057091 | 0.057091 | 0.057091 | 0.0 | 6.24 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 1.45 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.04 Other | | 0.07959 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 58 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 : 674404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674404 -395.28199 -395.28199 -136.09787 -246.96759 50.897745 -212.22375 -395.28199 0 674500 -395.28264 -395.28264 -0.47647691 -0.8717194 0.29480033 -0.85251166 -395.28264 0 674600 -395.28264 -395.28264 -0.13324187 -0.17017265 -0.034628063 -0.19492489 -395.28264 0 674700 -395.28264 -395.28264 -0.075078566 0.0058330005 -0.095621502 -0.1354472 -395.28264 0 674800 -395.28264 -395.28264 0.01058074 0.0078555414 0.0063386336 0.017548045 -395.28264 0 674827 -395.28264 -395.28264 0.0018987237 0.0011410248 0.0027788354 0.001776311 -395.28264 0 Loop time of 0.985347 on 1 procs for 423 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.281989428 -395.282643779 -395.282643779 Force two-norm initial, final = 0.40069 1.08218e-05 Force max component initial, final = 0.29655 3.33531e-06 Final line search alpha, max atom move = 1 3.33531e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81207 | 0.81207 | 0.81207 | 0.0 | 82.41 Neigh | 0.045314 | 0.045314 | 0.045314 | 0.0 | 4.60 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 3.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.04 Other | | 0.09776 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 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 : 674827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674827 -395.30442 -395.30442 -116.01669 -268.42547 47.509186 -127.13378 -395.30442 0 674900 -395.30463 -395.30463 -0.47586895 -1.5798168 0.93838826 -0.78617834 -395.30463 0 675000 -395.30463 -395.30463 0.030923827 -0.51788171 1.1565409 -0.54588773 -395.30463 0 675100 -395.30463 -395.30463 0.099072855 0.023989917 0.14718945 0.1260392 -395.30463 0 675200 -395.30463 -395.30463 0.0013364123 -0.0084213518 -0.0077085912 0.02013918 -395.30463 0 675300 -395.30463 -395.30463 -0.010824165 -0.00080504691 -0.0092280224 -0.022439425 -395.30463 0 675400 -395.30463 -395.30463 0.00044069233 0.0014227259 0.00022823714 -0.00032888611 -395.30463 0 675500 -395.30463 -395.30463 1.5762314e-05 -5.3601537e-06 -4.8520773e-05 0.00010116787 -395.30463 0 675600 -395.30463 -395.30463 -2.1003266e-07 -1.5538304e-07 -2.3646766e-07 -2.3824727e-07 -395.30463 0 675624 -395.30463 -395.30463 4.7490905e-09 2.0991753e-08 -4.5101784e-10 -6.2934641e-09 -395.30463 0 Loop time of 1.86934 on 1 procs for 797 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.304415659 -395.304634018 -395.304634018 Force two-norm initial, final = 0.362404 3.0844e-11 Force max component initial, final = 0.322252 2.52049e-11 Final line search alpha, max atom move = 1 2.52049e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6412 | 1.6412 | 1.6412 | 0.0 | 87.80 Neigh | 0.023457 | 0.023457 | 0.023457 | 0.0 | 1.25 Comm | 0.0533 | 0.0533 | 0.0533 | 0.0 | 2.85 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.04 Other | | 0.1503 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675624 -395.30917 -395.30917 -25.809859 -153.92879 64.584624 11.91459 -395.30917 0 675700 -395.30926 -395.30926 -6.0730841 -2.7398254 -10.27525 -5.2041765 -395.30926 0 675800 -395.30926 -395.30926 0.84347355 0.457436 0.89610246 1.1768822 -395.30926 0 675900 -395.30926 -395.30926 0.088673837 -0.0019087836 -0.063664502 0.3315948 -395.30926 0 676000 -395.30926 -395.30926 -0.99320825 -1.5747033 -0.72356513 -0.68135633 -395.30926 0 676100 -395.30926 -395.30926 0.014563971 0.014132735 0.010318977 0.0192402 -395.30926 0 676110 -395.30926 -395.30926 0.0092850451 0.0075094251 0.0044120115 0.015933699 -395.30926 0 Loop time of 1.17879 on 1 procs for 486 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309166372 -395.309258601 -395.309258601 Force two-norm initial, final = 0.202573 3.83373e-05 Force max component initial, final = 0.184767 1.91244e-05 Final line search alpha, max atom move = 1 1.91244e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 87.49 Neigh | 0.0065002 | 0.0065002 | 0.0065002 | 0.0 | 0.55 Comm | 0.015688 | 0.015688 | 0.015688 | 0.0 | 1.33 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.1246 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676110 -395.29473 -395.29473 68.23507 -15.431517 81.179951 138.95678 -395.29473 0 676200 -395.29509 -395.29509 1.6372666 3.222149 0.74804986 0.94160112 -395.29509 0 676300 -395.2951 -395.2951 -0.22892759 0.23744648 -0.24025198 -0.68397725 -395.2951 0 676400 -395.2951 -395.2951 -0.2050223 -0.24828635 -0.3299429 -0.036837641 -395.2951 0 676500 -395.2951 -395.2951 0.029910682 0.021038818 0.03564836 0.033044867 -395.2951 0 676600 -395.2951 -395.2951 -0.0031851196 -0.0029959697 -0.0028379817 -0.0037214074 -395.2951 0 676700 -395.2951 -395.2951 6.282086e-07 9.4030456e-06 -1.1642241e-05 4.1238212e-06 -395.2951 0 676800 -395.2951 -395.2951 -2.1560709e-06 -2.5601809e-06 -7.9479348e-07 -3.1132384e-06 -395.2951 0 676900 -395.2951 -395.2951 2.6605187e-08 2.7516892e-08 2.3846684e-08 2.8451985e-08 -395.2951 0 676990 -395.2951 -395.2951 1.6135042e-09 2.8981198e-09 2.2135289e-09 -2.71136e-10 -395.2951 0 Loop time of 2.05932 on 1 procs for 880 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.294728631 -395.295096873 -395.295096873 Force two-norm initial, final = 0.203292 7.28001e-12 Force max component initial, final = 0.16679 3.47928e-12 Final line search alpha, max atom move = 1 3.47928e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7858 | 1.7858 | 1.7858 | 0.0 | 86.72 Neigh | 0.057861 | 0.057861 | 0.057861 | 0.0 | 2.81 Comm | 0.060977 | 0.060977 | 0.060977 | 0.0 | 2.96 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.04 Other | | 0.1536 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676990 -395.26248 -395.26248 101.73268 29.483387 69.079456 206.6352 -395.26248 0 677000 -395.26297 -395.26297 62.706085 138.69554 54.107162 -4.684443 -395.26297 0 677100 -395.2631 -395.2631 -2.5124078 0.61495438 -3.8231197 -4.3290583 -395.2631 0 677200 -395.26311 -395.26311 -0.09050602 -0.14115103 -0.13921923 0.008852193 -395.26311 0 677300 -395.26311 -395.26311 -0.0097474886 -0.028314609 0.021318306 -0.022246163 -395.26311 0 677400 -395.26311 -395.26311 -0.049520339 -0.010638064 -0.09757695 -0.040346003 -395.26311 0 677500 -395.26311 -395.26311 0.00027579965 -0.0014758834 -0.0060320505 0.0083353328 -395.26311 0 677600 -395.26311 -395.26311 -0.0009796727 -0.0013283044 -0.00075511957 -0.0008555941 -395.26311 0 677700 -395.26311 -395.26311 -1.0891278e-05 8.9736248e-05 -0.00010545659 -1.6953487e-05 -395.26311 0 677800 -395.26311 -395.26311 1.1307861e-07 1.7385199e-07 8.3688277e-08 8.1695576e-08 -395.26311 0 677877 -395.26311 -395.26311 -1.6844748e-09 -4.7273217e-11 -4.0739204e-09 -9.3223087e-10 -395.26311 0 Loop time of 2.08547 on 1 procs for 887 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.262483945 -395.263105394 -395.263105394 Force two-norm initial, final = 0.274979 5.13865e-12 Force max component initial, final = 0.248046 4.89083e-12 Final line search alpha, max atom move = 1 4.89083e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7973 | 1.7973 | 1.7973 | 0.0 | 86.18 Neigh | 0.052784 | 0.052784 | 0.052784 | 0.0 | 2.53 Comm | 0.04048 | 0.04048 | 0.04048 | 0.0 | 1.94 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.04 Other | | 0.1938 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 677877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677877 -395.21659 -395.21659 138.53976 73.324812 47.63349 294.66098 -395.21659 0 677900 -395.21764 -395.21764 17.210435 -4.6245805 -1.9540788 58.209964 -395.21764 0 678000 -395.21776 -395.21776 3.4286495 6.63212 3.1332709 0.52055755 -395.21776 0 678100 -395.21777 -395.21777 -0.45420321 -0.96589019 -0.70972801 0.31300857 -395.21777 0 678200 -395.21777 -395.21777 -0.12028425 0.066334656 -0.27368893 -0.15349849 -395.21777 0 678300 -395.21777 -395.21777 0.022709733 0.10641848 0.037068879 -0.075358156 -395.21777 0 678329 -395.21777 -395.21777 -0.12885975 -0.17290345 -0.12182378 -0.091852019 -395.21777 0 Loop time of 1.09394 on 1 procs for 452 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.216592371 -395.217771378 -395.217771378 Force two-norm initial, final = 0.382398 0.000333606 Force max component initial, final = 0.353756 0.000207617 Final line search alpha, max atom move = 1 0.000207617 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9175 | 0.9175 | 0.9175 | 0.0 | 83.87 Neigh | 0.084187 | 0.084187 | 0.084187 | 0.0 | 7.70 Comm | 0.028714 | 0.028714 | 0.028714 | 0.0 | 2.62 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.04 Other | | 0.06297 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678329 -395.16627 -395.16627 173.85065 126.72095 21.722852 373.10816 -395.16627 0 678400 -395.16801 -395.16801 10.865396 32.439658 -13.078907 13.235437 -395.16801 0 678500 -395.16808 -395.16808 -0.33068016 -0.67471897 -0.17289037 -0.14443114 -395.16808 0 678600 -395.16808 -395.16808 -0.011552757 -0.018662649 0.076150689 -0.092146311 -395.16808 0 678700 -395.16808 -395.16808 -0.034082634 -0.023736988 -0.02582009 -0.052690824 -395.16808 0 678800 -395.16808 -395.16808 -0.015680644 -0.019759699 -0.014593337 -0.012688896 -395.16808 0 678830 -395.16808 -395.16808 -4.803569e-05 0.0012592901 -0.0058007845 0.0043973874 -395.16808 0 Loop time of 1.24332 on 1 procs for 501 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166265154 -395.168080055 -395.168080055 Force two-norm initial, final = 0.488902 8.8901e-06 Force max component initial, final = 0.448017 6.96815e-06 Final line search alpha, max atom move = 1 6.96815e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93677 | 0.93677 | 0.93677 | 0.0 | 75.34 Neigh | 0.12271 | 0.12271 | 0.12271 | 0.0 | 9.87 Comm | 0.042423 | 0.042423 | 0.042423 | 0.0 | 3.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.1407 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678830 -395.1182 -395.1182 117.93253 82.05334 -13.021009 284.76525 -395.1182 0 678900 -395.11914 -395.11914 -0.064784636 -1.9491287 2.0864873 -0.33171247 -395.11914 0 679000 -395.11916 -395.11916 -0.27431633 -0.13435217 -0.37381496 -0.31478186 -395.11916 0 679100 -395.11916 -395.11916 -0.12978067 -0.11109458 -0.055480023 -0.2227674 -395.11916 0 679200 -395.11916 -395.11916 -0.49240076 -0.33100988 -0.58879877 -0.55739363 -395.11916 0 679300 -395.11916 -395.11916 -0.13252569 -0.16677036 -0.079241243 -0.15156547 -395.11916 0 679400 -395.11916 -395.11916 0.00030867489 -0.00024881584 0.00054257954 0.00063226096 -395.11916 0 679500 -395.11916 -395.11916 -0.00039985535 -0.00028978302 0.00049911777 -0.0014089008 -395.11916 0 679600 -395.11916 -395.11916 1.3414394e-06 2.5688228e-06 2.6990886e-07 1.1855867e-06 -395.11916 0 679700 -395.11916 -395.11916 1.5436676e-08 2.0206912e-08 1.1757866e-08 1.4345248e-08 -395.11916 0 679800 -395.11916 -395.11916 -1.7579347e-10 2.7713841e-10 -5.8870078e-10 -2.1581804e-10 -395.11916 0 679843 -395.11916 -395.11916 -1.7778652e-09 -1.6703155e-09 -1.1975188e-09 -2.4657613e-09 -395.11916 0 Loop time of 2.34007 on 1 procs for 1013 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118195595 -395.119163336 -395.119163336 Force two-norm initial, final = 0.366594 3.97253e-12 Force max component initial, final = 0.342019 2.96127e-12 Final line search alpha, max atom move = 1 2.96127e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 85.94 Neigh | 0.059352 | 0.059352 | 0.059352 | 0.0 | 2.54 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 5.30 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.04 Other | | 0.1444 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23918 ave 23918 max 23918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23918 Ave neighs/atom = 206.19 Neighbor list builds = 58 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 : 679843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679843 -395.07205 -395.07205 57.522571 19.78635 -45.169698 197.95106 -395.07205 0 679900 -395.07244 -395.07244 0.27525896 3.1006883 -3.5800411 1.3051297 -395.07244 0 680000 -395.07245 -395.07245 -0.27503939 -0.25719575 -0.29377144 -0.27415099 -395.07245 0 680100 -395.07245 -395.07245 -0.001893705 -0.020515775 0.0039923165 0.010842343 -395.07245 0 680200 -395.07245 -395.07245 0.014494663 0.024184181 0.015136687 0.004163121 -395.07245 0 680300 -395.07245 -395.07245 -0.00017615845 0.003384942 -0.005472038 0.0015586206 -395.07245 0 680400 -395.07245 -395.07245 -7.7694139e-05 -8.1045249e-06 -0.00011886622 -0.00010611167 -395.07245 0 680500 -395.07245 -395.07245 -4.2140934e-07 -2.3747503e-06 1.3885868e-05 -1.2775346e-05 -395.07245 0 680523 -395.07245 -395.07245 1.6280898e-07 9.0900359e-07 -1.8103611e-07 -2.3954055e-07 -395.07245 0 Loop time of 1.69546 on 1 procs for 680 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07204773 -395.072450669 -395.072450669 Force two-norm initial, final = 0.250497 1.61083e-09 Force max component initial, final = 0.237789 1.09201e-09 Final line search alpha, max atom move = 1 1.09201e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 83.37 Neigh | 0.08392 | 0.08392 | 0.08392 | 0.0 | 4.95 Comm | 0.067858 | 0.067858 | 0.067858 | 0.0 | 4.00 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.04 Other | | 0.1292 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680523 -395.03126 -395.03126 27.518208 -14.158282 -58.427422 155.14033 -395.03126 0 680600 -395.03146 -395.03146 7.106132 9.1009929 -0.55036673 12.76777 -395.03146 0 680700 -395.03146 -395.03146 0.2038041 0.41449685 0.062915983 0.13399947 -395.03146 0 680772 -395.03146 -395.03146 0.041383756 0.14736345 -0.023098334 -0.00011384628 -395.03146 0 Loop time of 0.608595 on 1 procs for 249 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031259068 -395.031460336 -395.031460336 Force two-norm initial, final = 0.202396 0.000223774 Force max component initial, final = 0.186378 0.000177045 Final line search alpha, max atom move = 1 0.000177045 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 86.84 Neigh | 0.019394 | 0.019394 | 0.019394 | 0.0 | 3.19 Comm | 0.036679 | 0.036679 | 0.036679 | 0.0 | 6.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.04 Other | | 0.02372 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680772 -395.00019 -395.00019 27.726114 -16.044106 -40.031764 139.25421 -395.00019 0 680800 -395.0003 -395.0003 -2.9150587 -0.70764825 -6.4903503 -1.5471774 -395.0003 0 680900 -395.00031 -395.00031 -0.64873944 -0.24281909 -0.05155831 -1.6518409 -395.00031 0 681000 -395.00031 -395.00031 -0.05048468 -0.075748393 -0.12201721 0.046311558 -395.00031 0 681100 -395.00031 -395.00031 -0.043491376 -0.0086671363 -0.041044368 -0.080762624 -395.00031 0 681200 -395.00031 -395.00031 -0.00014257738 0.001260264 -0.00042400373 -0.0012639924 -395.00031 0 681208 -395.00031 -395.00031 -0.0038083016 -0.0033324885 -0.0034606069 -0.0046318095 -395.00031 0 Loop time of 1.02942 on 1 procs for 436 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.000186225 -395.000314625 -395.000314625 Force two-norm initial, final = 0.176386 8.39814e-06 Force max component initial, final = 0.167301 5.564e-06 Final line search alpha, max atom move = 1 5.564e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89029 | 0.89029 | 0.89029 | 0.0 | 86.48 Neigh | 0.033313 | 0.033313 | 0.033313 | 0.0 | 3.24 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 2.96 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.05 Other | | 0.0748 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681208 -394.98223 -394.98223 55.561213 10.138146 14.400031 142.14546 -394.98223 0 681300 -394.98235 -394.98235 -0.32752827 -0.12840272 -0.59444205 -0.25974003 -394.98235 0 681400 -394.98235 -394.98235 -0.029647619 0.011243665 -0.20470271 0.10451619 -394.98235 0 681500 -394.98235 -394.98235 -0.12757074 -0.11350426 -0.10774304 -0.16146492 -394.98235 0 681600 -394.98235 -394.98235 -0.0011908219 0.0020930664 -0.018131061 0.012465529 -394.98235 0 681700 -394.98235 -394.98235 0.010518164 0.012731526 0.0080717321 0.010751235 -394.98235 0 681800 -394.98235 -394.98235 1.4626001e-05 1.8546627e-05 1.8430511e-05 6.9008645e-06 -394.98235 0 681900 -394.98235 -394.98235 -5.8633927e-08 -1.0091084e-06 1.4870272e-06 -6.5382061e-07 -394.98235 0 682000 -394.98235 -394.98235 -4.7599115e-08 -8.7481345e-08 -7.4767797e-08 1.9451797e-08 -394.98235 0 682100 -394.98235 -394.98235 5.5576324e-10 8.1756026e-10 8.051519e-11 7.6921427e-10 -394.98235 0 682132 -394.98235 -394.98235 2.1639724e-09 3.264546e-09 1.9182858e-09 1.3090854e-09 -394.98235 0 Loop time of 2.1244 on 1 procs for 924 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982228733 -394.98234793 -394.98234793 Force two-norm initial, final = 0.172993 4.99929e-12 Force max component initial, final = 0.170782 3.92264e-12 Final line search alpha, max atom move = 1 3.92264e-12 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8507 | 1.8507 | 1.8507 | 0.0 | 87.12 Neigh | 0.048326 | 0.048326 | 0.048326 | 0.0 | 2.27 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 3.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.04 Other | | 0.1515 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 Neighbor list builds = 44 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 : 682132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682132 -394.97876 -394.97876 77.788319 31.620318 68.46899 133.27565 -394.97876 0 682200 -394.97886 -394.97886 -1.1057812 -1.0180796 -1.8113602 -0.487904 -394.97886 0 682300 -394.97886 -394.97886 0.4141152 0.63479361 0.34411986 0.26343213 -394.97886 0 682400 -394.97886 -394.97886 0.052000129 0.0090364997 0.068903651 0.078060238 -394.97886 0 682500 -394.97886 -394.97886 -0.08200873 0.12180154 -0.056930372 -0.31089736 -394.97886 0 682600 -394.97886 -394.97886 0.0029587223 0.0030114887 0.0030362065 0.0028284717 -394.97886 0 682700 -394.97886 -394.97886 2.0088785e-06 4.1315972e-06 -1.4572691e-06 3.3523075e-06 -394.97886 0 682800 -394.97886 -394.97886 2.1324123e-07 2.4534776e-07 1.2388253e-07 2.704934e-07 -394.97886 0 682900 -394.97886 -394.97886 1.9326511e-10 -3.8106106e-09 1.3733373e-09 3.0170687e-09 -394.97886 0 683000 -394.97886 -394.97886 6.6140853e-09 6.4742973e-10 1.0040668e-08 9.1541582e-09 -394.97886 0 683100 -394.97886 -394.97886 -5.266589e-09 -5.7084733e-09 -5.3633446e-09 -4.7279491e-09 -394.97886 0 683127 -394.97886 -394.97886 -1.6001784e-09 8.3631639e-10 -3.0399696e-10 -5.3328547e-09 -394.97886 0 Loop time of 2.26078 on 1 procs for 995 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.978763824 -394.978860159 -394.978860159 Force two-norm initial, final = 0.184626 6.62781e-12 Force max component initial, final = 0.16014 6.40775e-12 Final line search alpha, max atom move = 1 6.40775e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0052 | 2.0052 | 2.0052 | 0.0 | 88.70 Neigh | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.74 Comm | 0.030861 | 0.030861 | 0.030861 | 0.0 | 1.37 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.05 Other | | 0.2067 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 Neighbor list builds = 34 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 : 683127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683127 -394.9885 -394.9885 62.312451 15.232112 87.380993 84.324249 -394.9885 0 683200 -394.98855 -394.98855 3.5731973 2.9757744 3.1918448 4.5519727 -394.98855 0 683300 -394.98855 -394.98855 0.32940919 0.60313404 -0.17143961 0.55653314 -394.98855 0 683400 -394.98855 -394.98855 0.047185317 0.06816523 0.022023651 0.051367071 -394.98855 0 683500 -394.98855 -394.98855 0.0051807818 -0.010053919 0.0081491058 0.017447159 -394.98855 0 683600 -394.98855 -394.98855 0.0020352474 -0.0097046133 0.034105106 -0.018294751 -394.98855 0 683700 -394.98855 -394.98855 3.3979791e-05 2.6727795e-05 0.0002428033 -0.00016759172 -394.98855 0 683800 -394.98855 -394.98855 1.2780359e-07 2.1527238e-06 2.0731532e-07 -1.9766284e-06 -394.98855 0 683900 -394.98855 -394.98855 -1.4461849e-08 -1.0413035e-07 4.9637083e-08 1.1107718e-08 -394.98855 0 683958 -394.98855 -394.98855 2.2554252e-09 1.7847924e-09 2.2922811e-09 2.689202e-09 -394.98855 0 Loop time of 1.86428 on 1 procs for 831 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988499952 -394.988552447 -394.988552447 Force two-norm initial, final = 0.148106 6.24342e-12 Force max component initial, final = 0.105006 3.23169e-12 Final line search alpha, max atom move = 1 3.23169e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 91.31 Neigh | 0.011256 | 0.011256 | 0.011256 | 0.0 | 0.60 Comm | 0.040869 | 0.040869 | 0.040869 | 0.0 | 2.19 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.109 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 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 : 683958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683958 -395.00823 -395.00823 14.040223 -33.144489 73.421873 1.843286 -395.00823 0 684000 -395.00835 -395.00835 1.3341105 1.9207302 1.3092855 0.77231581 -395.00835 0 684100 -395.00835 -395.00835 1.1648894 1.5034649 0.47465294 1.5165504 -395.00835 0 684200 -395.00835 -395.00835 0.66949897 0.17283875 1.2094323 0.62622581 -395.00835 0 684300 -395.00835 -395.00835 0.74088387 0.61812578 0.60780489 0.99672096 -395.00835 0 684400 -395.00835 -395.00835 -0.58832682 -0.089572194 -0.81254573 -0.86286252 -395.00835 0 684500 -395.00835 -395.00835 -0.21299607 -0.19357185 0.044193732 -0.48961009 -395.00835 0 684600 -395.00835 -395.00835 -0.095796726 0.015408321 -0.081587562 -0.22121094 -395.00835 0 684700 -395.00835 -395.00835 -0.0021875686 -0.0091977435 -0.0014211105 0.0040561481 -395.00835 0 684797 -395.00835 -395.00835 4.5041897e-06 0.00068814813 -0.0015465786 0.00087194304 -395.00835 0 Loop time of 1.90338 on 1 procs for 839 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.008234028 -395.008351575 -395.008351575 Force two-norm initial, final = 0.102688 3.41412e-06 Force max component initial, final = 0.0882389 1.85847e-06 Final line search alpha, max atom move = 1 1.85847e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 90.36 Neigh | 0.0054338 | 0.0054338 | 0.0054338 | 0.0 | 0.29 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 2.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.05 Other | | 0.1389 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23885 ave 23885 max 23885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23885 Ave neighs/atom = 205.905 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 : 684797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684797 -395.03445 -395.03445 -53.271501 -93.867029 38.259045 -104.20652 -395.03445 0 684800 -395.03447 -395.03447 30.827717 62.332745 -38.032078 68.182484 -395.03447 0 684900 -395.03494 -395.03494 -2.569943 -2.8397274 -1.7540701 -3.1160317 -395.03494 0 685000 -395.03494 -395.03494 -0.11588623 -0.34728182 -0.51724104 0.51686418 -395.03494 0 685074 -395.03494 -395.03494 -0.084721829 -0.092621839 -0.099336265 -0.062207383 -395.03494 0 Loop time of 0.681607 on 1 procs for 277 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034445201 -395.034944273 -395.034944273 Force two-norm initial, final = 0.185043 0.000220789 Force max component initial, final = 0.125235 0.00011935 Final line search alpha, max atom move = 1 0.00011935 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53577 | 0.53577 | 0.53577 | 0.0 | 78.60 Neigh | 0.028305 | 0.028305 | 0.028305 | 0.0 | 4.15 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 3.81 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.04 Other | | 0.09123 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 54 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 : 685074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685074 -395.06537 -395.06537 -130.90512 -150.27823 -2.4654124 -239.97172 -395.06537 0 685100 -395.06672 -395.06672 -31.85167 -34.674952 -17.488755 -43.391304 -395.06672 0 685200 -395.06691 -395.06691 -0.68638264 4.5288552 -8.6768556 2.0888525 -395.06691 0 685300 -395.06692 -395.06692 0.081421412 0.081920562 0.065598215 0.096745461 -395.06692 0 685400 -395.06692 -395.06692 -0.011601608 0.36244203 0.031435505 -0.42868236 -395.06692 0 685500 -395.06692 -395.06692 -0.00019944898 0.0010515416 -0.0034846539 0.0018347653 -395.06692 0 685600 -395.06692 -395.06692 -3.9468119e-05 -9.9801615e-05 7.7447982e-05 -9.6050723e-05 -395.06692 0 685675 -395.06692 -395.06692 1.4782849e-05 1.0433943e-05 1.8016365e-05 1.5898241e-05 -395.06692 0 Loop time of 1.39877 on 1 procs for 601 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065368544 -395.066916915 -395.066916915 Force two-norm initial, final = 0.354301 3.76715e-08 Force max component initial, final = 0.28836 2.16395e-08 Final line search alpha, max atom move = 1 2.16395e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 86.70 Neigh | 0.052084 | 0.052084 | 0.052084 | 0.0 | 3.72 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 2.59 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.09703 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 685675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685675 -395.10011 -395.10011 -139.20093 -114.93094 -41.012243 -261.65961 -395.10011 0 685700 -395.10134 -395.10134 -41.692867 -61.245654 5.6063164 -69.439264 -395.10134 0 685800 -395.10152 -395.10152 3.8176701 0.37100035 7.6654855 3.4165245 -395.10152 0 685900 -395.10153 -395.10153 -0.27234191 -0.18783161 -0.41702638 -0.21216774 -395.10153 0 686000 -395.10153 -395.10153 0.07757266 -0.13428794 0.1036276 0.26337832 -395.10153 0 686100 -395.10153 -395.10153 0.13591797 -0.0050558034 0.14730037 0.26550935 -395.10153 0 686200 -395.10153 -395.10153 0.011229428 -0.010703981 0.0030617751 0.04133049 -395.10153 0 686300 -395.10153 -395.10153 0.020434958 0.021963439 0.020895715 0.018445721 -395.10153 0 686400 -395.10153 -395.10153 -0.033595542 -0.023724038 -0.05507229 -0.021990298 -395.10153 0 686500 -395.10153 -395.10153 0.00013421791 0.00028540881 0.00018673676 -6.9491827e-05 -395.10153 0 686600 -395.10153 -395.10153 2.7598172e-06 1.1992825e-05 -5.4034065e-06 1.6900325e-06 -395.10153 0 686700 -395.10153 -395.10153 1.7161007e-06 7.9952766e-06 -1.1083317e-05 8.2363426e-06 -395.10153 0 686800 -395.10153 -395.10153 7.4955781e-08 1.1577474e-07 2.7680342e-07 -1.6771082e-07 -395.10153 0 686866 -395.10153 -395.10153 -1.405941e-09 3.5707913e-09 -2.2439645e-09 -5.5446497e-09 -395.10153 0 Loop time of 2.70521 on 1 procs for 1191 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100113396 -395.101526203 -395.101526203 Force two-norm initial, final = 0.36071 8.96776e-12 Force max component initial, final = 0.314331 6.66098e-12 Final line search alpha, max atom move = 1 6.66098e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3217 | 2.3217 | 2.3217 | 0.0 | 85.82 Neigh | 0.094784 | 0.094784 | 0.094784 | 0.0 | 3.50 Comm | 0.070374 | 0.070374 | 0.070374 | 0.0 | 2.60 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.05 Other | | 0.2169 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 686866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686866 -395.12952 -395.12952 -96.345106 -34.210389 -71.660634 -183.1643 -395.12952 0 686900 -395.13009 -395.13009 -8.7810563 1.2037342 -1.5572063 -25.989697 -395.13009 0 687000 -395.13014 -395.13014 -2.1940372 -2.6726341 -0.66029119 -3.2491863 -395.13014 0 687100 -395.13014 -395.13014 -1.8244941 -1.4088834 -2.9637462 -1.1008529 -395.13014 0 687200 -395.13014 -395.13014 -1.4449117 -1.2263846 -0.52908655 -2.5792639 -395.13014 0 687300 -395.13015 -395.13015 -0.22266278 -0.65660613 -0.34653351 0.33515128 -395.13015 0 687400 -395.13015 -395.13015 -0.024408089 -0.030462867 -0.031666976 -0.011094425 -395.13015 0 687500 -395.13015 -395.13015 -0.0020410908 0.0044586145 -0.0031271248 -0.0074547621 -395.13015 0 687600 -395.13015 -395.13015 0.00072900237 0.0011451679 0.00027052123 0.00077131794 -395.13015 0 687700 -395.13015 -395.13015 3.2460216e-06 -2.18667e-06 9.4985824e-06 2.4261524e-06 -395.13015 0 687791 -395.13015 -395.13015 -1.1423404e-09 1.2412775e-09 1.3670707e-09 -6.0353695e-09 -395.13015 0 Loop time of 2.12832 on 1 procs for 925 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129524675 -395.130146791 -395.130146791 Force two-norm initial, final = 0.249002 1.49306e-11 Force max component initial, final = 0.219977 7.24853e-12 Final line search alpha, max atom move = 1 7.24853e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8593 | 1.8593 | 1.8593 | 0.0 | 87.36 Neigh | 0.052374 | 0.052374 | 0.052374 | 0.0 | 2.46 Comm | 0.07054 | 0.07054 | 0.07054 | 0.0 | 3.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1449 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 45 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 : 687791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687791 -395.1471 -395.1471 -61.463405 33.977287 -87.664506 -130.703 -395.1471 0 687800 -395.1473 -395.1473 39.475616 37.546155 41.720044 39.160648 -395.1473 0 687900 -395.14742 -395.14742 -0.15314882 -0.16376159 -0.74900981 0.45332493 -395.14742 0 688000 -395.14742 -395.14742 -0.23398004 -0.13942781 0.24467343 -0.80718574 -395.14742 0 688100 -395.14742 -395.14742 -0.22605006 -0.67164086 0.086918078 -0.093427411 -395.14742 0 688200 -395.14742 -395.14742 -0.23541224 -0.22866862 -0.19347495 -0.28409314 -395.14742 0 688300 -395.14742 -395.14742 0.008366067 0.0094274313 0.0099029896 0.0057677802 -395.14742 0 688400 -395.14742 -395.14742 0.0019367712 -0.0015772768 0.0024108422 0.0049767481 -395.14742 0 Loop time of 1.32538 on 1 procs for 609 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147095674 -395.147416184 -395.147416184 Force two-norm initial, final = 0.198689 1.15933e-05 Force max component initial, final = 0.156945 5.97614e-06 Final line search alpha, max atom move = 1 5.97614e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0968 | 1.0968 | 1.0968 | 0.0 | 82.76 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 3.13 Comm | 0.058963 | 0.058963 | 0.058963 | 0.0 | 4.45 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.05 Other | | 0.1274 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688400 -395.15195 -395.15195 16.669724 177.79401 -78.640454 -49.144383 -395.15195 0 688500 -395.15204 -395.15204 -0.17314793 0.38756216 -0.13623364 -0.77077231 -395.15204 0 688600 -395.15204 -395.15204 0.30489313 0.61805474 -0.36442548 0.66105013 -395.15204 0 688700 -395.15204 -395.15204 0.34988249 0.27338822 0.090863887 0.68539537 -395.15204 0 688800 -395.15204 -395.15204 0.012372737 0.021678438 0.0043118214 0.011127951 -395.15204 0 688900 -395.15204 -395.15204 0.0025296083 -0.0051748321 0.0041286728 0.0086349841 -395.15204 0 689000 -395.15204 -395.15204 -0.00010214751 -9.824748e-05 -7.8943792e-05 -0.00012925125 -395.15204 0 689016 -395.15204 -395.15204 -2.2519946e-05 -0.00011469846 0.00015860417 -0.00011146556 -395.15204 0 Loop time of 1.41767 on 1 procs for 616 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151948576 -395.152040927 -395.152040927 Force two-norm initial, final = 0.241426 2.71615e-07 Force max component initial, final = 0.213465 1.90458e-07 Final line search alpha, max atom move = 1 1.90458e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2543 | 1.2543 | 1.2543 | 0.0 | 88.47 Neigh | 0.014375 | 0.014375 | 0.014375 | 0.0 | 1.01 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 2.28 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.1159 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 689016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689016 -395.14449 -395.14449 90.862974 290.34874 -69.094929 51.335111 -395.14449 0 689100 -395.14464 -395.14464 -0.449067 -0.55545984 -0.28036986 -0.51137129 -395.14464 0 689200 -395.14465 -395.14465 0.15825361 -0.029082321 0.34780861 0.15603455 -395.14465 0 689300 -395.14465 -395.14465 0.039783857 0.044366212 0.0088840415 0.066101318 -395.14465 0 689400 -395.14465 -395.14465 -0.015127767 0.039375903 -0.052425108 -0.032334095 -395.14465 0 689500 -395.14465 -395.14465 -0.00066880285 -0.00066945379 -0.00065289002 -0.00068406475 -395.14465 0 689600 -395.14465 -395.14465 -4.2827015e-06 -5.0198923e-06 -3.5890057e-06 -4.2392066e-06 -395.14465 0 689700 -395.14465 -395.14465 -1.2857937e-09 -1.6073726e-09 -5.3577931e-09 3.1077847e-09 -395.14465 0 689800 -395.14465 -395.14465 -1.2514384e-08 -7.8964448e-09 -1.0943619e-08 -1.870309e-08 -395.14465 0 689819 -395.14465 -395.14465 2.3920491e-09 4.8760413e-09 -7.8919729e-10 3.0893033e-09 -395.14465 0 Loop time of 1.73587 on 1 procs for 803 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144489156 -395.144647012 -395.144647012 Force two-norm initial, final = 0.364487 7.21445e-12 Force max component initial, final = 0.348603 5.85298e-12 Final line search alpha, max atom move = 1 5.85298e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 89.13 Neigh | 0.0064473 | 0.0064473 | 0.0064473 | 0.0 | 0.37 Comm | 0.067808 | 0.067808 | 0.067808 | 0.0 | 3.91 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.1135 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 689819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689819 -395.1274 -395.1274 109.62665 270.61421 -70.129961 128.3957 -395.1274 0 689900 -395.12787 -395.12787 -2.0004021 -1.0708975 -2.3419676 -2.5883411 -395.12787 0 690000 -395.12788 -395.12788 -0.030933732 0.64461089 -0.55361295 -0.18379913 -395.12788 0 690100 -395.12788 -395.12788 0.23123313 0.13769072 0.31925774 0.23675093 -395.12788 0 690200 -395.12788 -395.12788 -0.0005549729 0.053354929 -0.061903069 0.0068832221 -395.12788 0 690300 -395.12788 -395.12788 0.00016976453 0.00038748612 -0.00019009342 0.0003119009 -395.12788 0 690400 -395.12788 -395.12788 2.0558512e-06 1.9435416e-06 6.1611087e-06 -1.9370966e-06 -395.12788 0 690500 -395.12788 -395.12788 -4.030763e-09 -3.137823e-08 9.3281949e-08 -7.3996008e-08 -395.12788 0 690600 -395.12788 -395.12788 1.0086867e-08 7.4507121e-09 1.3250958e-08 9.5589297e-09 -395.12788 0 690700 -395.12788 -395.12788 -3.9163875e-10 -1.0706335e-09 1.6259668e-10 -2.6687941e-10 -395.12788 0 690702 -395.12788 -395.12788 1.302564e-10 5.9727471e-10 -1.9272981e-10 -1.3775714e-11 -395.12788 0 Loop time of 2.06429 on 1 procs for 883 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127401995 -395.12787908 -395.12787908 Force two-norm initial, final = 0.373501 9.96875e-13 Force max component initial, final = 0.324954 7.17121e-13 Final line search alpha, max atom move = 1 7.17121e-13 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 87.06 Neigh | 0.022116 | 0.022116 | 0.022116 | 0.0 | 1.07 Comm | 0.057435 | 0.057435 | 0.057435 | 0.0 | 2.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.1863 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690702 -395.10375 -395.10375 104.23153 203.04184 -69.006122 178.65887 -395.10375 0 690800 -395.10456 -395.10456 -0.22988749 -0.36378255 -0.6451642 0.31928427 -395.10456 0 690900 -395.10456 -395.10456 -0.011180169 -0.0041723685 -0.031407638 0.0020394989 -395.10456 0 691000 -395.10456 -395.10456 0.031005128 0.02845939 0.031031347 0.033524646 -395.10456 0 691100 -395.10456 -395.10456 0.00055955559 0.00040598539 0.00040378797 0.00086889342 -395.10456 0 691200 -395.10456 -395.10456 8.9713771e-08 2.5185345e-07 1.4271898e-08 3.0159693e-09 -395.10456 0 691300 -395.10456 -395.10456 2.3692332e-08 5.1019458e-08 -7.3939773e-09 2.7451514e-08 -395.10456 0 691332 -395.10456 -395.10456 1.6802018e-09 1.4456289e-09 -3.4038076e-08 3.7633053e-08 -395.10456 0 Loop time of 1.46826 on 1 procs for 630 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10375201 -395.104562673 -395.104562673 Force two-norm initial, final = 0.344142 6.11596e-11 Force max component initial, final = 0.243861 4.52e-11 Final line search alpha, max atom move = 1 4.52e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 83.12 Neigh | 0.040523 | 0.040523 | 0.040523 | 0.0 | 2.76 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 1.46 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.185 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 44 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 : 691332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691332 -395.0737 -395.0737 74.11741 91.805406 -58.488531 189.03536 -395.0737 0 691400 -395.07459 -395.07459 7.4824174 2.1487267 16.929252 3.3692734 -395.07459 0 691500 -395.07461 -395.07461 0.55045727 0.54438283 0.54249536 0.56449361 -395.07461 0 691600 -395.07461 -395.07461 0.025574406 0.027606708 0.022425332 0.026691178 -395.07461 0 691700 -395.07461 -395.07461 0.00012727887 -2.4300524e-05 0.00026645378 0.00013968335 -395.07461 0 691800 -395.07461 -395.07461 2.0534242e-05 1.5815563e-05 3.8857178e-05 6.9299861e-06 -395.07461 0 691900 -395.07461 -395.07461 -3.6827696e-09 1.8123157e-08 -2.4585604e-08 -4.5858627e-09 -395.07461 0 691980 -395.07461 -395.07461 1.049071e-09 9.1426173e-09 -2.0143027e-08 1.4147622e-08 -395.07461 0 Loop time of 1.47907 on 1 procs for 648 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073701649 -395.074608421 -395.074608421 Force two-norm initial, final = 0.276496 3.17248e-11 Force max component initial, final = 0.227085 2.4204e-11 Final line search alpha, max atom move = 1 2.4204e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 82.66 Neigh | 0.084575 | 0.084575 | 0.084575 | 0.0 | 5.72 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 1.45 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.013324 | 0.013324 | 0.013324 | 0.0 | 0.90 Other | | 0.137 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691980 -395.03501 -395.03501 7.5099118 -97.909806 -44.470562 164.9101 -395.03501 0 692000 -395.03576 -395.03576 22.593918 -8.0377466 32.353956 43.465544 -395.03576 0 692100 -395.03583 -395.03583 -3.5279039 -3.3899083 -0.83164413 -6.3621593 -395.03583 0 692200 -395.03583 -395.03583 -0.10982006 0.37939177 -0.51842273 -0.19042921 -395.03583 0 692300 -395.03583 -395.03583 0.00073894713 0.00067040794 0.00029048043 0.001255953 -395.03583 0 692400 -395.03583 -395.03583 2.7486135e-07 4.0900652e-07 -1.0159426e-07 5.1717178e-07 -395.03583 0 692500 -395.03583 -395.03583 3.7066546e-08 3.4938369e-08 4.1652184e-08 3.4609085e-08 -395.03583 0 692510 -395.03583 -395.03583 1.3774445e-08 2.3035965e-08 5.1576867e-08 -3.3289496e-08 -395.03583 0 Loop time of 1.23163 on 1 procs for 530 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035005907 -395.035826825 -395.035826825 Force two-norm initial, final = 0.252176 7.95544e-11 Force max component initial, final = 0.198134 6.1971e-11 Final line search alpha, max atom move = 1 6.1971e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 84.07 Neigh | 0.060774 | 0.060774 | 0.060774 | 0.0 | 4.93 Comm | 0.069774 | 0.069774 | 0.069774 | 0.0 | 5.67 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.06485 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 692510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692510 -394.98667 -394.98667 -25.03584 -240.56516 -21.682696 187.14033 -394.98667 0 692600 -394.98782 -394.98782 -2.5658176 2.8017976 -13.954832 3.4555814 -394.98782 0 692700 -394.98782 -394.98782 0.56604092 0.67916136 0.77657972 0.24238169 -394.98782 0 692800 -394.98782 -394.98782 0.216109 0.12507854 0.19558749 0.32766098 -394.98782 0 692900 -394.98782 -394.98782 0.0016106341 0.00047047152 0.0094393646 -0.0050779338 -394.98782 0 693000 -394.98782 -394.98782 -0.020323719 -0.025747381 -0.011857589 -0.023366185 -394.98782 0 693100 -394.98782 -394.98782 -0.0001651069 0.018346949 -0.0074876127 -0.011354657 -394.98782 0 693189 -394.98782 -394.98782 -0.013617519 -0.01440637 -0.012455915 -0.013990271 -394.98782 0 Loop time of 1.50893 on 1 procs for 679 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.986665147 -394.987823087 -394.987823087 Force two-norm initial, final = 0.380578 3.26662e-05 Force max component initial, final = 0.289047 1.73168e-05 Final line search alpha, max atom move = 1 1.73168e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 82.63 Neigh | 0.056627 | 0.056627 | 0.056627 | 0.0 | 3.75 Comm | 0.046913 | 0.046913 | 0.046913 | 0.0 | 3.11 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.1578 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693189 -394.93333 -394.93333 49.557942 -169.16278 6.0544374 311.78217 -394.93333 0 693200 -394.93554 -394.93554 -42.446472 -77.615144 -20.308252 -29.416021 -394.93554 0 693300 -394.93593 -394.93593 -2.2700707 -6.8607605 5.18798 -5.1374317 -394.93593 0 693400 -394.93595 -394.93595 0.096711678 0.69024032 0.078958252 -0.47906353 -394.93595 0 693500 -394.93595 -394.93595 -0.043826461 0.20029886 -0.21802107 -0.11375717 -394.93595 0 693600 -394.93595 -394.93595 0.08396732 0.58101295 -0.089474478 -0.23963652 -394.93595 0 693700 -394.93595 -394.93595 0.048999254 0.12251143 0.040592736 -0.016106403 -394.93595 0 693800 -394.93595 -394.93595 0.068174351 0.080567228 0.066787699 0.057168125 -394.93595 0 693900 -394.93595 -394.93595 -0.11737266 -0.14057819 -0.093824464 -0.11771534 -394.93595 0 694000 -394.93595 -394.93595 -0.00013826383 0.00012571574 0.00015666803 -0.00069717527 -394.93595 0 694100 -394.93595 -394.93595 -4.579969e-05 -4.6523141e-05 -5.0233769e-05 -4.0642159e-05 -394.93595 0 694200 -394.93595 -394.93595 -1.0132078e-06 -9.3814835e-07 -8.3712947e-07 -1.2643456e-06 -394.93595 0 694300 -394.93595 -394.93595 1.1315334e-09 1.0664899e-10 2.2775226e-09 1.0104285e-09 -394.93595 0 694400 -394.93595 -394.93595 9.158961e-10 -6.3344465e-10 2.0917423e-09 1.2893906e-09 -394.93595 0 694442 -394.93595 -394.93595 1.9706427e-10 -1.4530955e-09 -3.8895901e-10 2.4332473e-09 -394.93595 0 Loop time of 2.74183 on 1 procs for 1253 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933326005 -394.935950708 -394.935950708 Force two-norm initial, final = 0.44989 3.66965e-12 Force max component initial, final = 0.374629 2.92311e-12 Final line search alpha, max atom move = 1 2.92311e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2674 | 2.2674 | 2.2674 | 0.0 | 82.70 Neigh | 0.12932 | 0.12932 | 0.12932 | 0.0 | 4.72 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 3.80 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0096297 | 0.0096297 | 0.0096297 | 0.0 | 0.35 Other | | 0.231 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 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 : 694442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694442 -394.91276 -394.91276 78.147854 50.98483 -31.466944 214.92568 -394.91276 0 694500 -394.91334 -394.91334 0.88631768 -1.514514 -3.9724607 8.1459278 -394.91334 0 694600 -394.91336 -394.91336 0.84185422 0.3706851 1.3727179 0.7821597 -394.91336 0 694700 -394.91337 -394.91337 -0.51165939 -0.64218772 -0.39225064 -0.50053981 -394.91337 0 694800 -394.91337 -394.91337 0.0093054232 -0.039522532 0.016600667 0.050838134 -394.91337 0 694900 -394.91337 -394.91337 -0.0059912491 -0.0051436956 -0.0075772871 -0.0052527647 -394.91337 0 695000 -394.91337 -394.91337 4.9942275e-06 -6.8874443e-05 2.1560239e-05 6.2296887e-05 -394.91337 0 695100 -394.91337 -394.91337 1.0352468e-06 1.3536306e-06 1.2047481e-06 5.4736177e-07 -394.91337 0 695200 -394.91337 -394.91337 1.3127282e-08 -9.7214468e-08 -3.4957446e-09 1.4009206e-07 -394.91337 0 695292 -394.91337 -394.91337 1.27612e-09 2.7281434e-09 1.3217025e-09 -2.2148599e-10 -394.91337 0 Loop time of 1.90324 on 1 procs for 850 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912757863 -394.913365615 -394.913365615 Force two-norm initial, final = 0.274312 3.82146e-12 Force max component initial, final = 0.258299 3.27925e-12 Final line search alpha, max atom move = 1 3.27925e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6891 | 1.6891 | 1.6891 | 0.0 | 88.75 Neigh | 0.041151 | 0.041151 | 0.041151 | 0.0 | 2.16 Comm | 0.027358 | 0.027358 | 0.027358 | 0.0 | 1.44 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1446 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 695292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695292 -394.86131 -394.86131 97.49648 -70.346563 29.120398 333.71561 -394.86131 0 695300 -394.86343 -394.86343 -20.498488 -17.631769 -1.2149297 -42.648764 -394.86343 0 695400 -394.86411 -394.86411 -6.4836412 -10.858602 4.1548625 -12.747184 -394.86411 0 695500 -394.86412 -394.86412 -0.067237893 0.5651857 -0.69757724 -0.069322138 -394.86412 0 695600 -394.86412 -394.86412 -0.43088884 -0.17596275 -0.60600286 -0.5107009 -394.86412 0 695678 -394.86412 -394.86412 -0.00040061859 0.0013825663 -0.0016159671 -0.00096845501 -394.86412 0 Loop time of 0.939804 on 1 procs for 386 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861308174 -394.864122669 -394.864122669 Force two-norm initial, final = 0.438756 5.99832e-06 Force max component initial, final = 0.401128 1.94269e-06 Final line search alpha, max atom move = 1 1.94269e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75225 | 0.75225 | 0.75225 | 0.0 | 80.04 Neigh | 0.061576 | 0.061576 | 0.061576 | 0.0 | 6.55 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 1.49 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.01265 | 0.01265 | 0.01265 | 0.0 | 1.35 Other | | 0.09924 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 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 : 695678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695678 -394.81778 -394.81778 105.25145 -23.352249 19.73707 319.36952 -394.81778 0 695700 -394.81997 -394.81997 24.654508 44.380835 -27.604521 57.18721 -394.81997 0 695800 -394.82016 -394.82016 -1.3732328 -1.9080544 2.7812151 -4.9928592 -394.82016 0 695900 -394.82016 -394.82016 0.41354223 0.3183851 0.52788877 0.39435282 -394.82016 0 696000 -394.82016 -394.82016 0.24291691 0.62101133 -0.11684533 0.22458472 -394.82016 0 696100 -394.82016 -394.82016 -0.00020455528 0.00075490768 -0.0052138742 0.0038453007 -394.82016 0 696200 -394.82016 -394.82016 0.00045388872 0.000590082 0.00033236596 0.00043921818 -394.82016 0 696300 -394.82016 -394.82016 -1.115219e-06 1.538779e-07 -2.2168331e-06 -1.2827019e-06 -394.82016 0 696325 -394.82016 -394.82016 -1.0094268e-05 -6.5886166e-06 -1.0418617e-05 -1.3275569e-05 -394.82016 0 Loop time of 1.52928 on 1 procs for 647 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817778502 -394.820163048 -394.820163048 Force two-norm initial, final = 0.410547 2.19376e-08 Force max component initial, final = 0.383981 1.59603e-08 Final line search alpha, max atom move = 1 1.59603e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 85.74 Neigh | 0.03891 | 0.03891 | 0.03891 | 0.0 | 2.54 Comm | 0.022364 | 0.022364 | 0.022364 | 0.0 | 1.46 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.156 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 58 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 : 696325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696325 -394.77982 -394.77982 116.67567 8.2962359 10.858567 330.87219 -394.77982 0 696400 -394.78198 -394.78198 -2.2056211 4.0222353 -0.03782045 -10.601278 -394.78198 0 696500 -394.78203 -394.78203 0.013998044 0.07254253 -0.01094954 -0.019598857 -394.78203 0 696600 -394.78203 -394.78203 -0.28463403 -0.56607723 0.012329402 -0.30015427 -394.78203 0 696700 -394.78203 -394.78203 -0.044247885 0.012699044 -0.32632259 0.18087989 -394.78203 0 696800 -394.78203 -394.78203 0.00046636091 -0.0068733169 -0.0051739226 0.013446322 -394.78203 0 696900 -394.78203 -394.78203 -0.00018009688 -0.00031362608 -0.00024878214 2.2117586e-05 -394.78203 0 697000 -394.78203 -394.78203 -1.0030245e-06 5.3251859e-06 5.7164895e-06 -1.4050749e-05 -394.78203 0 697100 -394.78203 -394.78203 -2.927246e-09 -1.0432647e-08 -1.1702548e-08 1.3353457e-08 -394.78203 0 697192 -394.78203 -394.78203 -3.7335545e-09 -3.7958644e-09 -4.2226233e-09 -3.182176e-09 -394.78203 0 Loop time of 2.02569 on 1 procs for 867 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779823706 -394.782029015 -394.782029015 Force two-norm initial, final = 0.419562 9.98326e-12 Force max component initial, final = 0.397909 5.07938e-12 Final line search alpha, max atom move = 1 5.07938e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 84.90 Neigh | 0.057034 | 0.057034 | 0.057034 | 0.0 | 2.82 Comm | 0.069583 | 0.069583 | 0.069583 | 0.0 | 3.44 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.1782 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 76 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 : 697192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697192 -394.7487 -394.7487 124.16804 31.899865 0.68497967 339.91927 -394.7487 0 697200 -394.7501 -394.7501 26.899571 46.368391 47.067991 -12.73767 -394.7501 0 697300 -394.75065 -394.75065 0.050702743 0.79090759 0.42804663 -1.066846 -394.75065 0 697400 -394.75067 -394.75067 -0.72292404 -0.92438119 -1.6716391 0.42724814 -394.75067 0 697500 -394.75067 -394.75067 0.30488743 1.7810091 0.18154118 -1.0478879 -394.75067 0 697600 -394.75067 -394.75067 -0.00076269026 0.0035802314 0.0082529054 -0.014121208 -394.75067 0 697700 -394.75067 -394.75067 -9.2435619e-05 -0.00010249769 -0.0001053424 -6.9466762e-05 -394.75067 0 697754 -394.75067 -394.75067 3.412278e-05 6.8754123e-05 2.3631449e-05 9.9827697e-06 -394.75067 0 Loop time of 1.30566 on 1 procs for 562 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748704018 -394.750670555 -394.750670555 Force two-norm initial, final = 0.42788 9.56798e-08 Force max component initial, final = 0.408895 8.27303e-08 Final line search alpha, max atom move = 1 8.27303e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 83.63 Neigh | 0.087464 | 0.087464 | 0.087464 | 0.0 | 6.70 Comm | 0.031548 | 0.031548 | 0.031548 | 0.0 | 2.42 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.04 Other | | 0.09401 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 Neighbor list builds = 76 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 : 697754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697754 -394.72518 -394.72518 123.91586 55.667649 -8.3940286 324.47396 -394.72518 0 697800 -394.72664 -394.72664 1.2312623 1.1936973 -23.44592 25.946009 -394.72664 0 697900 -394.72671 -394.72671 -0.84048368 -1.1211772 -0.93288209 -0.4673918 -394.72671 0 698000 -394.72673 -394.72673 -0.3381448 -0.68667762 -0.49306595 0.16530916 -394.72673 0 698100 -394.72673 -394.72673 -0.17756081 0.029034663 0.15034885 -0.71206594 -394.72673 0 698134 -394.72673 -394.72673 -0.046223813 -0.11601034 0.0064278047 -0.0290889 -394.72673 0 Loop time of 0.924765 on 1 procs for 380 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725176969 -394.726725312 -394.726725312 Force two-norm initial, final = 0.409224 0.000205762 Force max component initial, final = 0.390418 0.000139622 Final line search alpha, max atom move = 1 0.000139622 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72298 | 0.72298 | 0.72298 | 0.0 | 78.18 Neigh | 0.072305 | 0.072305 | 0.072305 | 0.0 | 7.82 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 2.84 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.05 Other | | 0.1027 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 64 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 : 698134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698134 -394.709 -394.709 114.03037 76.996333 -13.518351 278.61312 -394.709 0 698200 -394.70997 -394.70997 -10.802852 -26.725843 -14.105151 8.4224393 -394.70997 0 698300 -394.71001 -394.71001 -1.3428124 1.6081524 -3.655343 -1.9812465 -394.71001 0 698400 -394.71001 -394.71001 -0.35883443 -0.53357664 0.2611013 -0.80402796 -394.71001 0 698500 -394.71001 -394.71001 0.0044617584 0.023722091 0.013636701 -0.023973517 -394.71001 0 698600 -394.71001 -394.71001 0.005051373 0.0051618746 0.0048798958 0.0051123484 -394.71001 0 698700 -394.71001 -394.71001 6.7228347e-05 0.00012739181 0.00013424411 -5.9950879e-05 -394.71001 0 698800 -394.71001 -394.71001 1.5791076e-06 3.8828744e-06 2.1686325e-06 -1.3141841e-06 -394.71001 0 698900 -394.71001 -394.71001 1.1945243e-09 8.0021553e-09 -3.5868836e-09 -8.3169875e-10 -394.71001 0 699000 -394.71001 -394.71001 2.0976251e-09 -1.8450692e-09 4.0625317e-09 4.0754128e-09 -394.71001 0 699003 -394.71001 -394.71001 1.6267214e-09 -5.8463746e-10 3.3225504e-09 2.1422512e-09 -394.71001 0 Loop time of 2.07712 on 1 procs for 869 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709003643 -394.710013611 -394.710013611 Force two-norm initial, final = 0.357109 6.81869e-12 Force max component initial, final = 0.335321 4.00006e-12 Final line search alpha, max atom move = 1 4.00006e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7679 | 1.7679 | 1.7679 | 0.0 | 85.11 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 4.82 Comm | 0.069516 | 0.069516 | 0.069516 | 0.0 | 3.35 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.1385 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699003 -394.69938 -394.69938 88.533449 79.982059 -15.429274 201.04756 -394.69938 0 699100 -394.69985 -394.69985 -1.0314915 -0.3192777 -1.3305826 -1.4446143 -394.69985 0 699200 -394.69985 -394.69985 -0.26555966 -0.1978387 -0.50751614 -0.091324138 -394.69985 0 699300 -394.69985 -394.69985 0.0038371979 0.033359673 -0.095887785 0.074039706 -394.69985 0 699400 -394.69985 -394.69985 -0.060648605 -0.096769443 -0.078819295 -0.0063570764 -394.69985 0 699500 -394.69985 -394.69985 0.0011550184 -0.0075203059 0.0029239879 0.0080613732 -394.69985 0 699600 -394.69985 -394.69985 -0.010689377 -0.0083722412 -0.01109906 -0.012596831 -394.69985 0 699700 -394.69985 -394.69985 0.0078194194 0.010396891 0.0081543105 0.004907057 -394.69985 0 699800 -394.69985 -394.69985 -1.5682663e-06 8.735194e-06 -2.9153201e-06 -1.0524673e-05 -394.69985 0 699900 -394.69985 -394.69985 -1.1627204e-07 -1.7090674e-07 -5.9214209e-08 -1.1869516e-07 -394.69985 0 700000 -394.69985 -394.69985 -1.6070859e-08 -1.0579236e-08 1.4015342e-09 -3.9034876e-08 -394.69985 0 700006 -394.69985 -394.69985 1.6121828e-08 4.8523432e-09 2.1195889e-08 2.2317252e-08 -394.69985 0 Loop time of 2.33858 on 1 procs for 1003 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699375755 -394.699853875 -394.699853875 Force two-norm initial, final = 0.266151 3.82932e-11 Force max component initial, final = 0.242021 2.68649e-11 Final line search alpha, max atom move = 1 2.68649e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0883 | 2.0883 | 2.0883 | 0.0 | 89.30 Neigh | 0.044611 | 0.044611 | 0.044611 | 0.0 | 1.91 Comm | 0.04901 | 0.04901 | 0.04901 | 0.0 | 2.10 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.1554 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 58 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 : 700006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700006 -394.69545 -394.69545 43.559854 53.634708 -18.328061 95.372916 -394.69545 0 700100 -394.69554 -394.69554 1.8941888 -1.5137728 4.1755713 3.0207677 -394.69554 0 700200 -394.69555 -394.69555 0.46931863 -0.20929927 0.45398425 1.1632709 -394.69555 0 700300 -394.69555 -394.69555 1.0618696 0.95826465 -0.032929978 2.2602741 -394.69555 0 700400 -394.69555 -394.69555 0.084672898 0.25314401 -0.30228014 0.30315483 -394.69555 0 700500 -394.69555 -394.69555 0.00074175541 0.0040039332 -0.006318854 0.004540187 -394.69555 0 700600 -394.69555 -394.69555 4.6465747e-06 2.0456653e-05 9.4366588e-07 -7.4605942e-06 -394.69555 0 700700 -394.69555 -394.69555 3.3513631e-06 3.1509568e-06 3.8329048e-06 3.0702277e-06 -394.69555 0 700800 -394.69555 -394.69555 -1.1095131e-08 -3.5443473e-09 -6.1217326e-09 -2.3619313e-08 -394.69555 0 700884 -394.69555 -394.69555 4.6200671e-09 -4.2736157e-09 1.4537408e-08 3.5964088e-09 -394.69555 0 Loop time of 2.06658 on 1 procs for 878 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695445748 -394.695547723 -394.695547723 Force two-norm initial, final = 0.135317 2.00336e-11 Force max component initial, final = 0.114829 1.75055e-11 Final line search alpha, max atom move = 1 1.75055e-11 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7879 | 1.7879 | 1.7879 | 0.0 | 86.51 Neigh | 0.017564 | 0.017564 | 0.017564 | 0.0 | 0.85 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 2.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.05 Other | | 0.212 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 700884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700884 -394.69681 -394.69681 -10.740034 9.2834239 -23.021198 -18.482328 -394.69681 0 700900 -394.69684 -394.69684 -8.3883467 -20.72713 0.60649592 -5.0444063 -394.69684 0 701000 -394.69684 -394.69684 0.79983374 0.21710832 0.48260839 1.6997845 -394.69684 0 701100 -394.69684 -394.69684 0.31761037 1.1159222 -0.34951604 0.18642493 -394.69684 0 701200 -394.69684 -394.69684 -0.41091843 -0.69198263 -0.36837729 -0.17239538 -394.69684 0 701300 -394.69684 -394.69684 0.0029167483 -0.070269311 0.041393471 0.037626085 -394.69684 0 701324 -394.69684 -394.69684 -0.0004342981 -0.0073874411 0.0016903274 0.0043942194 -394.69684 0 Loop time of 1.01789 on 1 procs for 440 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.696806125 -394.696841354 -394.696841354 Force two-norm initial, final = 0.0405701 2.05096e-05 Force max component initial, final = 0.0277196 8.89472e-06 Final line search alpha, max atom move = 1 8.89472e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86069 | 0.86069 | 0.86069 | 0.0 | 84.56 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 1.05 Comm | 0.050563 | 0.050563 | 0.050563 | 0.0 | 4.97 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.04 Other | | 0.09541 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701324 -394.70387 -394.70387 -52.499519 -17.908894 -20.199485 -119.39018 -394.70387 0 701400 -394.70415 -394.70415 -0.39252788 0.2007941 -0.67050914 -0.70786859 -394.70415 0 701500 -394.70416 -394.70416 -2.1557751 -1.5820329 -2.5844198 -2.3008726 -394.70416 0 701600 -394.70416 -394.70416 -0.054941031 -0.071273643 -0.062407499 -0.031141951 -394.70416 0 701634 -394.70416 -394.70416 0.0078814118 0.0058273207 0.009835401 0.0079815138 -394.70416 0 Loop time of 0.69837 on 1 procs for 310 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703872888 -394.704157104 -394.704157104 Force two-norm initial, final = 0.153496 1.68652e-05 Force max component initial, final = 0.143753 1.1841e-05 Final line search alpha, max atom move = 1 1.1841e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55441 | 0.55441 | 0.55441 | 0.0 | 79.39 Neigh | 0.038387 | 0.038387 | 0.038387 | 0.0 | 5.50 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 5.43 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.05 Other | | 0.06727 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 42 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 : 701634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701634 -394.71778 -394.71778 -80.800871 -24.704876 -13.136249 -204.56149 -394.71778 0 701700 -394.71851 -394.71851 19.139936 -11.282528 36.349165 32.35317 -394.71851 0 701800 -394.71853 -394.71853 -0.12479371 -0.5625107 0.46203902 -0.27390945 -394.71853 0 701900 -394.71853 -394.71853 -0.2673513 -0.37685899 -0.23912998 -0.18606493 -394.71853 0 702000 -394.71854 -394.71854 -0.025615172 -0.0018980393 -0.022104048 -0.052843428 -394.71854 0 702100 -394.71854 -394.71854 -0.0027143852 0.084886669 0.01774391 -0.11077374 -394.71854 0 702200 -394.71854 -394.71854 0.00011943303 -0.0001477245 0.00029771511 0.00020830849 -394.71854 0 702300 -394.71854 -394.71854 -3.340231e-09 -1.3496189e-07 1.9972555e-07 -7.4784353e-08 -394.71854 0 702400 -394.71854 -394.71854 -2.2547934e-09 -1.5591289e-09 4.555173e-09 -9.7604244e-09 -394.71854 0 702417 -394.71854 -394.71854 -9.378143e-09 -1.0613534e-08 -1.449668e-08 -3.0242147e-09 -394.71854 0 Loop time of 1.8147 on 1 procs for 783 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717777163 -394.718535147 -394.718535147 Force two-norm initial, final = 0.257745 2.32117e-11 Force max component initial, final = 0.246276 1.74492e-11 Final line search alpha, max atom move = 1 1.74492e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5274 | 1.5274 | 1.5274 | 0.0 | 84.17 Neigh | 0.033521 | 0.033521 | 0.033521 | 0.0 | 1.85 Comm | 0.053602 | 0.053602 | 0.053602 | 0.0 | 2.95 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Other | | 0.1992 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 62 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 : 702417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702417 -394.74006 -394.74006 -104.23326 -23.472583 -10.019225 -279.20798 -394.74006 0 702500 -394.74144 -394.74144 -3.5429867 2.8869219 -16.65937 3.1434878 -394.74144 0 702600 -394.74145 -394.74145 -0.58211081 -0.43058066 -0.88644849 -0.42930326 -394.74145 0 702700 -394.74145 -394.74145 -0.099771911 -0.080314644 -0.27239898 0.053397894 -394.74145 0 702800 -394.74145 -394.74145 -0.048440884 -0.0167516 -0.10261212 -0.025958927 -394.74145 0 702900 -394.74145 -394.74145 0.011363328 0.051646962 -0.019604099 0.0020471195 -394.74145 0 703000 -394.74145 -394.74145 0.02035978 0.0054716786 0.032245059 0.023362601 -394.74145 0 703100 -394.74145 -394.74145 0.024617885 0.028996718 0.014705956 0.030150981 -394.74145 0 703200 -394.74145 -394.74145 2.283287e-05 -5.857823e-05 -2.033364e-07 0.00012728018 -394.74145 0 703300 -394.74145 -394.74145 -4.8805579e-08 -2.7614918e-07 1.2917861e-07 5.5383804e-10 -394.74145 0 703400 -394.74145 -394.74145 1.5003672e-08 1.651885e-08 9.2475656e-09 1.9244599e-08 -394.74145 0 703448 -394.74145 -394.74145 -1.5023964e-09 6.5925069e-10 -1.7730385e-09 -3.3934015e-09 -394.74145 0 Loop time of 2.35233 on 1 procs for 1031 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.740064615 -394.741447804 -394.741447804 Force two-norm initial, final = 0.349551 8.40576e-12 Force max component initial, final = 0.336083 4.08489e-12 Final line search alpha, max atom move = 1 4.08489e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0082 | 2.0082 | 2.0082 | 0.0 | 85.37 Neigh | 0.065059 | 0.065059 | 0.065059 | 0.0 | 2.77 Comm | 0.073554 | 0.073554 | 0.073554 | 0.0 | 3.13 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.05 Other | | 0.2042 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703448 -394.77226 -394.77226 -129.74854 -27.088648 -15.903241 -346.25373 -394.77226 0 703500 -394.77425 -394.77425 -6.2719177 -8.6391962 -9.1997452 -0.9768117 -394.77425 0 703600 -394.77434 -394.77434 -0.12442168 5.5866124 -0.82063585 -5.1392416 -394.77434 0 703700 -394.77435 -394.77435 -0.6974485 -1.7273213 0.054968455 -0.41999266 -394.77435 0 703800 -394.77435 -394.77435 0.012403193 0.024482616 -0.086658587 0.09938555 -394.77435 0 703900 -394.77435 -394.77435 -0.047916041 -0.058033625 -0.036047017 -0.049667481 -394.77435 0 704000 -394.77435 -394.77435 -0.061160435 -0.047757192 -0.060638897 -0.075085218 -394.77435 0 704004 -394.77435 -394.77435 -0.030432433 -0.018608625 0.0022108141 -0.074899487 -394.77435 0 Loop time of 1.38392 on 1 procs for 556 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772258796 -394.774346118 -394.774346118 Force two-norm initial, final = 0.433036 0.000106268 Force max component initial, final = 0.416686 9.01418e-05 Final line search alpha, max atom move = 1 9.01418e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 81.66 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 8.88 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 3.51 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.04 Other | | 0.08161 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 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 : 704004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704004 -394.81543 -394.81543 -152.81055 -27.332269 -28.399869 -402.69951 -394.81543 0 704100 -394.81816 -394.81816 20.396906 27.906758 13.214411 20.069548 -394.81816 0 704200 -394.81818 -394.81818 -0.012035585 -0.014116935 0.010738033 -0.032727852 -394.81818 0 704300 -394.81818 -394.81818 -0.033447055 -0.03931442 0.014840203 -0.075866949 -394.81818 0 704400 -394.81818 -394.81818 0.0041110048 0.0072126897 0.0090638164 -0.0039434919 -394.81818 0 704500 -394.81818 -394.81818 0.001190264 0.002711478 0.003680377 -0.0028210631 -394.81818 0 704600 -394.81818 -394.81818 5.0883527e-05 4.2785013e-05 6.3149047e-05 4.6716522e-05 -394.81818 0 704700 -394.81818 -394.81818 1.4904518e-06 1.3923154e-06 -3.4307295e-07 3.4221129e-06 -394.81818 0 704800 -394.81818 -394.81818 1.3060185e-09 -9.5393679e-09 -1.6959984e-08 3.0417408e-08 -394.81818 0 704900 -394.81818 -394.81818 3.0215773e-09 -5.9921178e-10 5.7770139e-09 3.8869298e-09 -394.81818 0 704989 -394.81818 -394.81818 -3.9721979e-09 -1.9935115e-08 4.6645709e-09 3.3539502e-09 -394.81818 0 Loop time of 2.37701 on 1 procs for 985 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815434313 -394.818180466 -394.818180466 Force two-norm initial, final = 0.503498 2.61541e-11 Force max component initial, final = 0.484471 2.3974e-11 Final line search alpha, max atom move = 1 2.3974e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0826 | 2.0826 | 2.0826 | 0.0 | 87.61 Neigh | 0.050454 | 0.050454 | 0.050454 | 0.0 | 2.12 Comm | 0.045407 | 0.045407 | 0.045407 | 0.0 | 1.91 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.05 Other | | 0.1973 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 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 : 704989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704989 -394.86999 -394.86999 -164.30338 -8.5802693 -40.922701 -443.40718 -394.86999 0 705000 -394.87257 -394.87257 -29.989682 -59.717793 44.237651 -74.488905 -394.87257 0 705100 -394.87325 -394.87325 11.919254 -4.9045871 27.874875 12.787474 -394.87325 0 705200 -394.87326 -394.87326 0.61760248 1.1980384 0.44508371 0.20968535 -394.87326 0 705300 -394.87326 -394.87326 -0.15428392 -0.22775548 -0.1155369 -0.11955937 -394.87326 0 705400 -394.87326 -394.87326 -0.020337911 -0.083883818 -0.10228629 0.12515638 -394.87326 0 705500 -394.87326 -394.87326 0.023151101 -0.1804948 -0.021249662 0.27119776 -394.87326 0 705600 -394.87326 -394.87326 0.021595618 0.11675216 -0.02926032 -0.022704986 -394.87326 0 705700 -394.87326 -394.87326 0.0054489801 0.0048797567 0.0089452308 0.0025219528 -394.87326 0 705800 -394.87326 -394.87326 -3.2988658e-05 -0.00046493748 0.00011331256 0.00025265895 -394.87326 0 705900 -394.87326 -394.87326 -6.8571784e-07 -5.7781226e-06 -4.3737983e-06 8.0947674e-06 -394.87326 0 706000 -394.87326 -394.87326 -2.6003676e-08 2.3023294e-07 -9.846222e-07 6.7637823e-07 -394.87326 0 706100 -394.87326 -394.87326 2.3230949e-08 2.2089849e-08 2.3556062e-08 2.4046937e-08 -394.87326 0 706200 -394.87326 -394.87326 -7.255409e-09 -3.1362349e-09 -7.4487137e-09 -1.1181278e-08 -394.87326 0 706261 -394.87326 -394.87326 1.4415994e-09 1.360485e-09 2.3070952e-09 6.5721809e-10 -394.87326 0 Loop time of 3.07001 on 1 procs for 1272 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.869991106 -394.873264545 -394.873264545 Force two-norm initial, final = 0.55406 3.41837e-12 Force max component initial, final = 0.533264 2.77357e-12 Final line search alpha, max atom move = 1 2.77357e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6264 | 2.6264 | 2.6264 | 0.0 | 85.55 Neigh | 0.10128 | 0.10128 | 0.10128 | 0.0 | 3.30 Comm | 0.070619 | 0.070619 | 0.070619 | 0.0 | 2.30 Output | 0.015478 | 0.015478 | 0.015478 | 0.0 | 0.50 Modify | 0.01763 | 0.01763 | 0.01763 | 0.0 | 0.57 Other | | 0.2386 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706261 -394.93549 -394.93549 -162.3142 37.728398 -49.881783 -474.78921 -394.93549 0 706300 -394.93902 -394.93902 -41.07526 -46.041839 -31.819899 -45.364043 -394.93902 0 706400 -394.93935 -394.93935 -1.0275661 -1.9631298 -0.64391519 -0.47565348 -394.93935 0 706500 -394.93935 -394.93935 0.065068976 -0.090357754 -0.47013609 0.75570078 -394.93935 0 706600 -394.93935 -394.93935 0.15782427 0.12483991 0.3078983 0.04073461 -394.93935 0 706700 -394.93935 -394.93935 0.032753943 0.080401522 0.043617972 -0.025757666 -394.93935 0 706800 -394.93935 -394.93935 0.059175011 0.016193775 0.10436385 0.056967403 -394.93935 0 706900 -394.93935 -394.93935 0.015306562 0.021888898 -0.010435577 0.034466364 -394.93935 0 707000 -394.93935 -394.93935 6.3094553e-06 -2.2798038e-05 2.3399194e-06 3.9386485e-05 -394.93935 0 707100 -394.93935 -394.93935 -1.1057811e-06 -1.3637571e-06 -1.5858907e-06 -3.676953e-07 -394.93935 0 707200 -394.93935 -394.93935 -5.8714938e-09 -1.2034642e-08 -3.1518305e-09 -2.4280088e-09 -394.93935 0 707267 -394.93935 -394.93935 2.6049388e-10 9.5770902e-10 -3.3712323e-09 3.1950049e-09 -394.93935 0 Loop time of 2.37067 on 1 procs for 1006 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.93549444 -394.939351758 -394.939351758 Force two-norm initial, final = 0.596054 5.96516e-12 Force max component initial, final = 0.570802 4.05153e-12 Final line search alpha, max atom move = 1 4.05153e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1171 | 2.1171 | 2.1171 | 0.0 | 89.31 Neigh | 0.059093 | 0.059093 | 0.059093 | 0.0 | 2.49 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 1.36 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.05 Other | | 0.1609 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707267 -395.01089 -395.01089 -136.79233 134.1924 -53.622431 -490.94695 -395.01089 0 707300 -395.01465 -395.01465 -36.981574 -19.884771 -60.000629 -31.059322 -395.01465 0 707400 -395.01494 -395.01494 -0.010637201 0.50167829 -1.1820523 0.64846244 -395.01494 0 707500 -395.01495 -395.01495 0.59987967 0.18571608 0.060141287 1.5537817 -395.01495 0 707600 -395.01495 -395.01495 0.17605509 0.15590108 0.33438644 0.037877753 -395.01495 0 707700 -395.01495 -395.01495 -0.0062773531 0.067368075 -0.093183598 0.0069834633 -395.01495 0 707800 -395.01495 -395.01495 0.12688181 0.10837579 0.16737802 0.10489163 -395.01495 0 707900 -395.01495 -395.01495 -0.061324456 -0.037307955 -0.11491192 -0.031753492 -395.01495 0 707966 -395.01495 -395.01495 -0.061443498 -0.077692336 -0.056557415 -0.050080744 -395.01495 0 Loop time of 1.7762 on 1 procs for 699 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.010892091 -395.014947854 -395.014947854 Force two-norm initial, final = 0.636341 0.00014562 Force max component initial, final = 0.590015 9.33126e-05 Final line search alpha, max atom move = 1 9.33126e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.53 | 1.53 | 1.53 | 0.0 | 86.14 Neigh | 0.094254 | 0.094254 | 0.094254 | 0.0 | 5.31 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 2.30 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.04 Other | | 0.1101 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707966 -395.0892 -395.0892 -66.196248 217.50209 -28.998952 -387.09189 -395.0892 0 708000 -395.0914 -395.0914 -8.9794909 -8.9160401 -2.2086441 -15.813788 -395.0914 0 708100 -395.09151 -395.09151 -8.0635644 -8.9320201 -6.7575784 -8.5010946 -395.09151 0 708200 -395.09151 -395.09151 0.1688103 -0.41195451 0.9775706 -0.059185196 -395.09151 0 708300 -395.09151 -395.09151 0.16735471 0.18771899 0.18675794 0.1275872 -395.09151 0 708400 -395.09151 -395.09151 0.001124138 0.0020768192 0.0054359438 -0.0041403488 -395.09151 0 708500 -395.09151 -395.09151 6.6479857e-05 7.1799032e-05 0.00028047024 -0.0001528297 -395.09151 0 708600 -395.09151 -395.09151 4.4046477e-05 5.2835392e-05 4.2798644e-05 3.6505394e-05 -395.09151 0 708700 -395.09151 -395.09151 -1.2597451e-08 -1.249048e-08 -4.2291106e-08 1.6989235e-08 -395.09151 0 708749 -395.09151 -395.09151 3.717366e-08 4.6439522e-08 3.2719586e-08 3.2361873e-08 -395.09151 0 Loop time of 1.8729 on 1 procs for 783 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.089197075 -395.091510157 -395.091510157 Force two-norm initial, final = 0.550451 8.27881e-11 Force max component initial, final = 0.46507 5.57651e-11 Final line search alpha, max atom move = 1 5.57651e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6168 | 1.6168 | 1.6168 | 0.0 | 86.33 Neigh | 0.068937 | 0.068937 | 0.068937 | 0.0 | 3.68 Comm | 0.043107 | 0.043107 | 0.043107 | 0.0 | 2.30 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.04 Other | | 0.1431 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708749 -395.15962 -395.15962 -84.088439 86.609616 -3.2898423 -335.58509 -395.15962 0 708800 -395.16123 -395.16123 1.0006537 -1.6089922 3.3176458 1.2933074 -395.16123 0 708900 -395.16128 -395.16128 -0.073364414 -0.2706333 0.085519319 -0.034979264 -395.16128 0 709000 -395.16128 -395.16128 -0.20058546 -0.20929239 0.058520356 -0.45098435 -395.16128 0 709100 -395.16128 -395.16128 -0.063084131 -0.012009617 -0.075561824 -0.10168095 -395.16128 0 709200 -395.16128 -395.16128 0.1230525 0.2666716 -0.085812695 0.18829861 -395.16128 0 709300 -395.16128 -395.16128 0.039624454 0.085845501 0.039254255 -0.0062263951 -395.16128 0 709400 -395.16128 -395.16128 -0.03227299 -0.029660342 -0.062910938 -0.0042476912 -395.16128 0 709500 -395.16128 -395.16128 0.0040432861 0.0057998312 0.00091397789 0.0054160491 -395.16128 0 709600 -395.16128 -395.16128 -1.3117002e-06 -6.6988953e-06 1.7055153e-06 1.0582795e-06 -395.16128 0 709700 -395.16128 -395.16128 -3.5565354e-06 -2.3531139e-06 -3.6072448e-06 -4.7092475e-06 -395.16128 0 709800 -395.16128 -395.16128 2.6498114e-09 1.6345981e-08 -1.8255076e-08 9.8585287e-09 -395.16128 0 709898 -395.16128 -395.16128 -3.2277844e-09 7.0146277e-10 -4.2099481e-09 -6.1748678e-09 -395.16128 0 Loop time of 2.71707 on 1 procs for 1149 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159615794 -395.161278538 -395.161278538 Force two-norm initial, final = 0.431691 1.04357e-11 Force max component initial, final = 0.403139 7.41965e-12 Final line search alpha, max atom move = 1 7.41965e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3483 | 2.3483 | 2.3483 | 0.0 | 86.43 Neigh | 0.048272 | 0.048272 | 0.048272 | 0.0 | 1.78 Comm | 0.080539 | 0.080539 | 0.080539 | 0.0 | 2.96 Output | 0.016445 | 0.016445 | 0.016445 | 0.0 | 0.61 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.05 Other | | 0.2223 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 709898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709898 -395.22048 -395.22048 -143.586 -107.66766 16.968806 -340.05914 -395.22048 0 709900 -395.22058 -395.22058 -39.110549 -49.886282 -66.04525 -1.4001153 -395.22058 0 710000 -395.22222 -395.22222 -8.5153973 -4.864907 -13.061907 -7.6193782 -395.22222 0 710100 -395.22223 -395.22223 -0.460045 -0.22578889 -0.65718507 -0.49716105 -395.22223 0 710200 -395.22223 -395.22223 -1.038394 -1.5365172 -0.6228534 -0.95581146 -395.22223 0 710300 -395.22223 -395.22223 0.041164967 -1.2126909 0.28345115 1.0527346 -395.22223 0 710400 -395.22223 -395.22223 -0.11143063 -0.12499521 -0.15768794 -0.051608751 -395.22223 0 710500 -395.22223 -395.22223 0.0098913718 0.014983671 -0.047255329 0.061945774 -395.22223 0 710600 -395.22223 -395.22223 -0.034827593 -0.026162278 -0.0075972086 -0.070723293 -395.22223 0 710666 -395.22223 -395.22223 -0.0019818809 -0.0050585028 0.004534959 -0.0054220989 -395.22223 0 Loop time of 1.83674 on 1 procs for 768 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220484756 -395.222231367 -395.222231367 Force two-norm initial, final = 0.443966 1.04694e-05 Force max component initial, final = 0.408461 6.51348e-06 Final line search alpha, max atom move = 1 6.51348e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5882 | 1.5882 | 1.5882 | 0.0 | 86.47 Neigh | 0.04976 | 0.04976 | 0.04976 | 0.0 | 2.71 Comm | 0.081102 | 0.081102 | 0.081102 | 0.0 | 4.42 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.04 Other | | 0.1167 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710666 -395.27255 -395.27255 -174.28993 -225.82469 33.445413 -330.4905 -395.27255 0 710700 -395.27415 -395.27415 6.0353693 12.443757 1.5224858 4.1398652 -395.27415 0 710800 -395.27425 -395.27425 0.24190543 0.11060682 -0.22016596 0.83527544 -395.27425 0 710900 -395.27425 -395.27425 -0.11147292 0.50057375 -0.4860285 -0.348964 -395.27425 0 711000 -395.27425 -395.27425 -0.0040030011 -0.00092495143 -0.017918571 0.0068345191 -395.27425 0 711100 -395.27425 -395.27425 -0.00031329839 -0.018028637 -0.0095256578 0.026614399 -395.27425 0 711200 -395.27425 -395.27425 -0.0001630624 -0.00017794848 -0.00014038779 -0.00017085094 -395.27425 0 711300 -395.27425 -395.27425 2.3046393e-07 1.2184365e-06 8.3985876e-07 -1.3669035e-06 -395.27425 0 711400 -395.27425 -395.27425 -3.5802445e-08 2.8367094e-08 -6.9621429e-08 -6.6153001e-08 -395.27425 0 711500 -395.27425 -395.27425 8.0165824e-10 -2.1085623e-09 2.8520022e-09 1.6615348e-09 -395.27425 0 711565 -395.27425 -395.27425 2.0917522e-10 2.1416345e-10 -1.5609569e-09 1.9743191e-09 -395.27425 0 Loop time of 2.13461 on 1 procs for 899 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27254695 -395.274252811 -395.274252811 Force two-norm initial, final = 0.494442 3.2254e-12 Force max component initial, final = 0.396883 2.37104e-12 Final line search alpha, max atom move = 1 2.37104e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8846 | 1.8846 | 1.8846 | 0.0 | 88.29 Neigh | 0.074537 | 0.074537 | 0.074537 | 0.0 | 3.49 Comm | 0.041458 | 0.041458 | 0.041458 | 0.0 | 1.94 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.04 Other | | 0.1329 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 59 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 : 711565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711565 -395.31482 -395.31482 -180.90259 -285.11963 32.98578 -290.57391 -395.31482 0 711600 -395.31598 -395.31598 15.587167 23.090222 13.506701 10.164576 -395.31598 0 711700 -395.31609 -395.31609 1.2220157 -1.7148147 1.7323956 3.6484663 -395.31609 0 711800 -395.31609 -395.31609 0.34360148 0.17557678 0.14239568 0.71283197 -395.31609 0 711900 -395.31609 -395.31609 0.1574832 0.027690173 0.39586359 0.048895831 -395.31609 0 712000 -395.31609 -395.31609 0.025820671 0.076901443 -0.0059197642 0.006480334 -395.31609 0 712100 -395.31609 -395.31609 0.05111617 0.069598568 0.051505365 0.032244578 -395.31609 0 712200 -395.31609 -395.31609 0.065492775 0.072539668 0.11641502 0.0075236337 -395.31609 0 712300 -395.31609 -395.31609 0.00027128421 0.00049316102 5.9578683e-06 0.00031473373 -395.31609 0 712400 -395.31609 -395.31609 -2.3650562e-05 -3.8318593e-05 -1.078138e-05 -2.1851714e-05 -395.31609 0 712500 -395.31609 -395.31609 6.9946886e-08 8.6922301e-08 4.4258595e-08 7.8659762e-08 -395.31609 0 712600 -395.31609 -395.31609 1.774765e-08 1.8729457e-08 1.858739e-08 1.5926103e-08 -395.31609 0 712672 -395.31609 -395.31609 9.5175703e-10 1.4040524e-09 1.6767005e-09 -2.2548186e-10 -395.31609 0 Loop time of 2.45564 on 1 procs for 1107 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.314821836 -395.31609359 -395.31609359 Force two-norm initial, final = 0.498648 4.76825e-12 Force max component initial, final = 0.348856 2.01198e-12 Final line search alpha, max atom move = 1 2.01198e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1114 | 2.1114 | 2.1114 | 0.0 | 85.98 Neigh | 0.089311 | 0.089311 | 0.089311 | 0.0 | 3.64 Comm | 0.049947 | 0.049947 | 0.049947 | 0.0 | 2.03 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.05 Other | | 0.2035 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 67 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 : 712672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712672 -395.34313 -395.34313 -144.50726 -288.98019 40.196984 -184.73858 -395.34313 0 712700 -395.34356 -395.34356 7.7421125 -2.3127185 8.346606 17.19245 -395.34356 0 712800 -395.3436 -395.3436 -1.3039302 -3.8483447 0.55504178 -0.61848768 -395.3436 0 712900 -395.3436 -395.3436 -0.059948286 -0.2106118 -0.17086118 0.20162812 -395.3436 0 713000 -395.3436 -395.3436 -0.024742029 0.050769226 -0.061074795 -0.063920518 -395.3436 0 713100 -395.3436 -395.3436 0.0038034639 0.0040446759 0.0034984681 0.0038672477 -395.3436 0 713200 -395.3436 -395.3436 0.00022003727 -2.6988078e-05 0.00013665243 0.00055044747 -395.3436 0 713300 -395.3436 -395.3436 2.7189533e-06 3.0890451e-06 1.8435317e-06 3.2242831e-06 -395.3436 0 713400 -395.3436 -395.3436 -1.3990684e-07 -6.6619987e-08 1.4616666e-07 -4.9926719e-07 -395.3436 0 713500 -395.3436 -395.3436 2.3045515e-09 2.612731e-09 2.0721184e-09 2.228805e-09 -395.3436 0 713513 -395.3436 -395.3436 1.3174724e-08 1.6411251e-08 1.5741002e-08 7.3719194e-09 -395.3436 0 Loop time of 1.37881 on 1 procs for 841 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343131201 -395.343599157 -395.343599157 Force two-norm initial, final = 0.417736 2.88188e-11 Force max component initial, final = 0.346851 1.97e-11 Final line search alpha, max atom move = 1 1.97e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 88.59 Neigh | 0.014586 | 0.014586 | 0.014586 | 0.0 | 1.06 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 2.04 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.07 Other | | 0.1135 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 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 : 713513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713513 -395.35222 -395.35222 -23.427752 -158.07088 80.945791 6.8418335 -395.35222 0 713600 -395.35232 -395.35232 -0.85248569 -0.084017672 -1.6736776 -0.79976182 -395.35232 0 713700 -395.35232 -395.35232 0.2337698 0.078682766 0.24238276 0.38024386 -395.35232 0 713800 -395.35232 -395.35232 0.29901407 0.54280905 0.098270857 0.2559623 -395.35232 0 713900 -395.35232 -395.35232 0.22179198 0.12247557 0.10982174 0.43307862 -395.35232 0 714000 -395.35232 -395.35232 0.14892951 0.41773929 0.25882243 -0.22977319 -395.35232 0 714100 -395.35232 -395.35232 0.17119516 0.0025643506 0.27290677 0.23811434 -395.35232 0 714200 -395.35232 -395.35232 0.066001738 0.021738037 -0.012681285 0.18894846 -395.35232 0 714300 -395.35232 -395.35232 -3.1812629e-05 -0.00037046168 0.00013989993 0.00013512387 -395.35232 0 714400 -395.35232 -395.35232 2.3401137e-06 2.0949349e-06 2.5646362e-06 2.3607701e-06 -395.35232 0 714449 -395.35232 -395.35232 2.0207929e-06 2.5570708e-06 1.408189e-06 2.0971189e-06 -395.35232 0 Loop time of 1.33773 on 1 procs for 936 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.35221832 -395.352319121 -395.352319121 Force two-norm initial, final = 0.214971 4.31678e-09 Force max component initial, final = 0.189689 3.06918e-09 Final line search alpha, max atom move = 1 3.06918e-09 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 89.46 Neigh | 0.0034978 | 0.0034978 | 0.0034978 | 0.0 | 0.26 Comm | 0.031868 | 0.031868 | 0.031868 | 0.0 | 2.38 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.08 Other | | 0.1043 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 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 : 714449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714449 -395.3406 -395.3406 91.829325 -2.7438157 115.49518 162.73661 -395.3406 0 714500 -395.34104 -395.34104 2.1668433 2.1277289 4.0024481 0.37035286 -395.34104 0 714600 -395.34105 -395.34105 0.38921565 0.39164505 0.39004115 0.38596074 -395.34105 0 714700 -395.34105 -395.34105 0.20162782 0.2581056 0.29158342 0.055194436 -395.34105 0 714800 -395.34105 -395.34105 0.17493516 0.17187566 0.14421227 0.20871755 -395.34105 0 714900 -395.34105 -395.34105 0.10069242 0.39663114 -0.2957985 0.20124462 -395.34105 0 715000 -395.34105 -395.34105 0.022280156 0.075326941 0.013524561 -0.022011035 -395.34105 0 715067 -395.34105 -395.34105 -0.068273159 -0.055729392 -0.10254537 -0.046544715 -395.34105 0 Loop time of 1.35707 on 1 procs for 618 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.340601298 -395.341045824 -395.341045824 Force two-norm initial, final = 0.248916 0.00015735 Force max component initial, final = 0.195282 0.000123054 Final line search alpha, max atom move = 1 0.000123054 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 85.82 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 1.66 Comm | 0.037212 | 0.037212 | 0.037212 | 0.0 | 2.74 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.1318 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 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 : 715067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715067 -395.3098 -395.3098 134.77564 54.207277 115.58342 234.53624 -395.3098 0 715100 -395.31047 -395.31047 -0.83793499 16.422089 -19.324964 0.38907033 -395.31047 0 715200 -395.31051 -395.31051 0.17554118 1.6175912 -3.3276223 2.2366547 -395.31051 0 715300 -395.31051 -395.31051 -0.16512213 -0.083592829 -0.13858379 -0.27318976 -395.31051 0 715400 -395.31051 -395.31051 -0.033154872 -0.016802395 0.0070821387 -0.08974436 -395.31051 0 715500 -395.31051 -395.31051 -0.020804037 -0.016295899 -0.025372956 -0.020743255 -395.31051 0 715600 -395.31051 -395.31051 -0.00018558671 -0.00011586553 -0.00021084694 -0.00023004767 -395.31051 0 715700 -395.31051 -395.31051 -0.00014315672 2.8806553e-05 -0.00028107222 -0.00017720449 -395.31051 0 715800 -395.31051 -395.31051 -1.4790408e-05 -2.1457262e-05 -1.4363468e-05 -8.5504926e-06 -395.31051 0 715900 -395.31051 -395.31051 1.8795415e-08 2.1770919e-08 1.4527299e-08 2.0088028e-08 -395.31051 0 716000 -395.31051 -395.31051 3.7388224e-09 1.3901185e-08 -5.1030853e-09 2.4183676e-09 -395.31051 0 716090 -395.31051 -395.31051 -1.1651077e-09 -1.4920531e-09 -9.9420252e-10 -1.0090675e-09 -395.31051 0 Loop time of 1.40511 on 1 procs for 1023 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309804139 -395.310510962 -395.310510962 Force two-norm initial, final = 0.331334 3.45999e-12 Force max component initial, final = 0.281471 1.791e-12 Final line search alpha, max atom move = 1 1.791e-12 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 87.02 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 1.37 Comm | 0.048103 | 0.048103 | 0.048103 | 0.0 | 3.42 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.07 Other | | 0.1138 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 38 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 : 716090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716090 -395.2633 -395.2633 165.5435 88.399576 100.25855 307.97238 -395.2633 0 716100 -395.26423 -395.26423 -159.13642 -152.01184 -149.80483 -175.59258 -395.26423 0 716200 -395.26442 -395.26442 -0.95235319 0.23491179 -0.86383006 -2.2281413 -395.26442 0 716300 -395.26443 -395.26443 0.1613931 -0.049166187 -0.11977306 0.65311854 -395.26443 0 716400 -395.26443 -395.26443 0.069536522 0.12614687 -0.095455794 0.17791849 -395.26443 0 716500 -395.26443 -395.26443 0.00033716952 -0.097199649 0.081830695 0.016380463 -395.26443 0 716528 -395.26443 -395.26443 0.0007792176 9.9185129e-05 0.0025909693 -0.00035250159 -395.26443 0 Loop time of 0.724755 on 1 procs for 438 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263300032 -395.264426238 -395.264426238 Force two-norm initial, final = 0.415384 4.84639e-06 Force max component initial, final = 0.369659 3.11061e-06 Final line search alpha, max atom move = 1 3.11061e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.597 | 0.597 | 0.597 | 0.0 | 82.37 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 4.26 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 2.19 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.08045 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 62 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 : 716528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716528 -395.20992 -395.20992 206.01412 141.08613 78.049779 398.90646 -395.20992 0 716600 -395.21178 -395.21178 13.528906 26.870559 -3.3149044 17.031062 -395.21178 0 716700 -395.21182 -395.21182 -0.18518731 -0.17401172 0.038488143 -0.42003835 -395.21182 0 716800 -395.21183 -395.21183 -0.24776828 -0.026418751 -0.28305652 -0.43382957 -395.21183 0 716900 -395.21183 -395.21183 -0.026072136 0.42536154 -0.2647976 -0.23878035 -395.21183 0 717000 -395.21183 -395.21183 -0.000941614 -0.0014924589 -0.0015363862 0.00020400305 -395.21183 0 717100 -395.21183 -395.21183 0.0022619671 0.0026618985 0.00213386 0.0019901427 -395.21183 0 717200 -395.21183 -395.21183 4.485591e-06 0.00017343385 -6.9004978e-05 -9.0972102e-05 -395.21183 0 717300 -395.21183 -395.21183 -4.8171945e-07 -4.3080358e-07 -5.2833685e-07 -4.8601792e-07 -395.21183 0 717400 -395.21183 -395.21183 -5.1902168e-09 -3.9170971e-09 -5.2789019e-09 -6.3746513e-09 -395.21183 0 717463 -395.21183 -395.21183 -3.0274066e-09 -3.9507167e-09 -1.5324354e-09 -3.5990675e-09 -395.21183 0 Loop time of 1.12129 on 1 procs for 935 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.20991752 -395.211825146 -395.211825146 Force two-norm initial, final = 0.531592 8.4697e-12 Force max component initial, final = 0.478901 4.74385e-12 Final line search alpha, max atom move = 1 4.74385e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96653 | 0.96653 | 0.96653 | 0.0 | 86.20 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 2.86 Comm | 0.031104 | 0.031104 | 0.031104 | 0.0 | 2.77 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.09047 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 62 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 : 717463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717463 -395.15911 -395.15911 163.7469 108.35572 44.431396 338.4536 -395.15911 0 717500 -395.16033 -395.16033 4.2696825 4.0908176 9.4584367 -0.7402068 -395.16033 0 717600 -395.1604 -395.1604 -0.043679763 -0.15253663 0.048285392 -0.026788049 -395.1604 0 717700 -395.16041 -395.16041 0.74574654 -0.59187489 1.6177155 1.211399 -395.16041 0 717800 -395.16041 -395.16041 0.8756263 1.1120752 1.3477641 0.16703957 -395.16041 0 717900 -395.16041 -395.16041 0.0002926255 -0.00048274039 -0.0016133921 0.002974009 -395.16041 0 718000 -395.16041 -395.16041 6.9516388e-05 -0.00076925679 0.0002579671 0.00071983885 -395.16041 0 718100 -395.16041 -395.16041 2.2851456e-07 -3.7960391e-06 2.2362291e-06 2.2453537e-06 -395.16041 0 718200 -395.16041 -395.16041 -1.2254639e-07 -1.458349e-07 -1.1491283e-07 -1.0689143e-07 -395.16041 0 718292 -395.16041 -395.16041 -1.2749416e-08 -1.8738612e-08 -1.2824721e-08 -6.6849146e-09 -395.16041 0 Loop time of 1.39978 on 1 procs for 829 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159110034 -395.160407484 -395.160407484 Force two-norm initial, final = 0.442075 2.91726e-11 Force max component initial, final = 0.406433 2.25054e-11 Final line search alpha, max atom move = 1 2.25054e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2356 | 1.2356 | 1.2356 | 0.0 | 88.27 Neigh | 0.057637 | 0.057637 | 0.057637 | 0.0 | 4.12 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 1.92 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.07867 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23943 ave 23943 max 23943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23943 Ave neighs/atom = 206.405 Neighbor list builds = 60 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 : 718292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718292 -395.11145 -395.11145 89.283419 30.899927 6.9316783 230.01865 -395.11145 0 718300 -395.11181 -395.11181 -4.594339 -3.7816216 -5.8617235 -4.139672 -395.11181 0 718400 -395.11197 -395.11197 4.3252185 6.0179446 2.6219022 4.3358086 -395.11197 0 718500 -395.11198 -395.11198 0.099502106 0.14332856 -0.16122367 0.31640143 -395.11198 0 718600 -395.11198 -395.11198 0.0064527703 0.017024267 -0.01717816 0.019512203 -395.11198 0 718700 -395.11198 -395.11198 -5.8458295e-06 -3.7958305e-06 -6.7495672e-06 -6.9920909e-06 -395.11198 0 718800 -395.11198 -395.11198 1.3411252e-08 1.3733231e-08 3.2010261e-09 2.3299498e-08 -395.11198 0 718900 -395.11198 -395.11198 3.9986764e-09 5.1996466e-09 1.9385983e-09 4.8577842e-09 -395.11198 0 718916 -395.11198 -395.11198 -1.274969e-09 -4.4999202e-09 -1.3207645e-09 1.9957776e-09 -395.11198 0 Loop time of 1.06465 on 1 procs for 624 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111451447 -395.111975621 -395.111975621 Force two-norm initial, final = 0.285556 6.35686e-12 Force max component initial, final = 0.276277 5.40546e-12 Final line search alpha, max atom move = 1 5.40546e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90376 | 0.90376 | 0.90376 | 0.0 | 84.89 Neigh | 0.028354 | 0.028354 | 0.028354 | 0.0 | 2.66 Comm | 0.033579 | 0.033579 | 0.033579 | 0.0 | 3.15 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.09811 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 52 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 : 718916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718916 -395.06955 -395.06955 49.449257 -9.060915 -16.046464 173.45515 -395.06955 0 719000 -395.06979 -395.06979 -2.2236375 -2.0242875 -14.012653 9.3660281 -395.06979 0 719100 -395.0698 -395.0698 -0.42437137 -0.61775949 -0.45483223 -0.20052239 -395.0698 0 719200 -395.0698 -395.0698 -0.0018915669 0.00078990119 -0.0033614436 -0.0031031582 -395.0698 0 719213 -395.0698 -395.0698 0.0051806622 0.0075369638 -0.008423709 0.016428732 -395.0698 0 Loop time of 0.447344 on 1 procs for 297 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069548529 -395.069797126 -395.069797126 Force two-norm initial, final = 0.212884 2.41003e-05 Force max component initial, final = 0.208363 1.97328e-05 Final line search alpha, max atom move = 1 1.97328e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 81.56 Neigh | 0.037758 | 0.037758 | 0.037758 | 0.0 | 8.44 Comm | 0.011729 | 0.011729 | 0.011729 | 0.0 | 2.62 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.08 Other | | 0.03258 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719213 -395.03762 -395.03762 38.901945 -15.015535 -14.162112 145.88348 -395.03762 0 719300 -395.03776 -395.03776 -4.8862181 -1.7172655 -4.1118554 -8.8295335 -395.03776 0 719400 -395.03776 -395.03776 0.151924 0.15103237 0.21982016 0.08491948 -395.03776 0 719500 -395.03776 -395.03776 0.053240535 -0.010284072 0.17745617 -0.0074504924 -395.03776 0 719600 -395.03776 -395.03776 0.013961986 0.04713868 -0.025240751 0.019988028 -395.03776 0 719700 -395.03776 -395.03776 1.7406966e-06 1.1583301e-05 6.2709765e-06 -1.2632188e-05 -395.03776 0 719800 -395.03776 -395.03776 -4.8833002e-10 -1.784458e-08 8.465598e-10 1.553303e-08 -395.03776 0 719886 -395.03776 -395.03776 -1.1362436e-09 -6.7668892e-10 -5.3964337e-10 -2.1923986e-09 -395.03776 0 Loop time of 0.923461 on 1 procs for 673 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037616932 -395.037759245 -395.037759245 Force two-norm initial, final = 0.178577 3.07982e-12 Force max component initial, final = 0.175255 2.63353e-12 Final line search alpha, max atom move = 1 2.63353e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78328 | 0.78328 | 0.78328 | 0.0 | 84.82 Neigh | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.32 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 2.68 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.09303 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 36 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 : 719886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719886 -395.01852 -395.01852 50.587952 3.2645539 13.643963 134.85534 -395.01852 0 719900 -395.01859 -395.01859 -0.63791096 -0.88862741 -0.58950271 -0.43560277 -395.01859 0 720000 -395.01863 -395.01863 0.3092439 0.52319118 -0.68044696 1.0849875 -395.01863 0 720100 -395.01863 -395.01863 -0.31064193 -0.32117751 -0.22500053 -0.38574774 -395.01863 0 720200 -395.01863 -395.01863 0.042964987 -0.0091485802 0.24265006 -0.10460651 -395.01863 0 720300 -395.01863 -395.01863 -0.13035798 -0.082555607 -0.14273842 -0.16577992 -395.01863 0 720400 -395.01863 -395.01863 -0.0042061743 -0.016445304 0.0053077397 -0.0014809588 -395.01863 0 720500 -395.01863 -395.01863 -0.0091805451 -0.034501331 -0.0141696 0.021129295 -395.01863 0 720600 -395.01863 -395.01863 0.00079636996 -0.010705973 0.01522891 -0.0021338264 -395.01863 0 720622 -395.01863 -395.01863 -0.00011018451 7.7455784e-05 0.0028484781 -0.0032564874 -395.01863 0 Loop time of 1.08534 on 1 procs for 736 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018524034 -395.018627461 -395.018627461 Force two-norm initial, final = 0.16376 5.39804e-06 Force max component initial, final = 0.162016 3.91209e-06 Final line search alpha, max atom move = 1 3.91209e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93472 | 0.93472 | 0.93472 | 0.0 | 86.12 Neigh | 0.030721 | 0.030721 | 0.030721 | 0.0 | 2.83 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 2.38 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.08 Other | | 0.09306 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720622 -395.01365 -395.01365 58.709404 19.584463 41.842443 114.70131 -395.01365 0 720700 -395.01372 -395.01372 -0.20366058 -0.10454082 -0.27641261 -0.23002832 -395.01372 0 720800 -395.01372 -395.01372 0.061884935 0.028560124 -0.025355873 0.18245055 -395.01372 0 720900 -395.01372 -395.01372 -0.00817985 0.0066611525 -0.020468011 -0.010732692 -395.01372 0 721000 -395.01372 -395.01372 -4.1050224e-06 -0.00032632927 0.00037096062 -5.6946422e-05 -395.01372 0 721100 -395.01372 -395.01372 2.3377285e-08 -3.9334512e-08 1.0378435e-07 5.6820217e-09 -395.01372 0 721200 -395.01372 -395.01372 -3.7055139e-09 -8.449069e-09 4.5297067e-09 -7.1971795e-09 -395.01372 0 721234 -395.01372 -395.01372 -1.30285e-08 -1.7095919e-08 -9.8687903e-09 -1.2120791e-08 -395.01372 0 Loop time of 1.05621 on 1 procs for 612 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013652067 -395.013720191 -395.013720191 Force two-norm initial, final = 0.149199 2.84427e-11 Force max component initial, final = 0.137813 2.05428e-11 Final line search alpha, max atom move = 1 2.05428e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93976 | 0.93976 | 0.93976 | 0.0 | 88.97 Neigh | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.38 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.07 Other | | 0.06809 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23897 ave 23897 max 23897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23897 Ave neighs/atom = 206.009 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721234 -395.02231 -395.02231 34.039647 3.2079087 41.833614 57.077419 -395.02231 0 721300 -395.02235 -395.02235 2.0536741 2.2756617 2.3811712 1.5041894 -395.02235 0 721400 -395.02236 -395.02236 -0.16166281 -0.3730841 0.098859372 -0.21076371 -395.02236 0 721500 -395.02236 -395.02236 -0.1083146 -0.084512173 -0.14315525 -0.097276366 -395.02236 0 721600 -395.02236 -395.02236 -0.021298952 -0.05231933 -0.045992366 0.034414841 -395.02236 0 721700 -395.02236 -395.02236 -0.0030499412 -0.003115621 -0.0031604805 -0.0028737221 -395.02236 0 721800 -395.02236 -395.02236 3.9807643e-05 2.9804806e-05 5.6050649e-05 3.3567473e-05 -395.02236 0 721900 -395.02236 -395.02236 -4.9225843e-07 -4.3988351e-06 -5.7697654e-06 8.6918252e-06 -395.02236 0 722000 -395.02236 -395.02236 2.0204991e-08 1.6825706e-08 3.1063607e-08 1.2725659e-08 -395.02236 0 722014 -395.02236 -395.02236 1.6128492e-09 -5.478937e-09 -1.1691951e-08 2.2009435e-08 -395.02236 0 Loop time of 0.96331 on 1 procs for 780 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.022307467 -395.022355993 -395.022355993 Force two-norm initial, final = 0.0878279 3.62034e-11 Force max component initial, final = 0.0685841 2.64462e-11 Final line search alpha, max atom move = 1 2.64462e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84755 | 0.84755 | 0.84755 | 0.0 | 87.98 Neigh | 0.0062408 | 0.0062408 | 0.0062408 | 0.0 | 0.65 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 2.71 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.09 Other | | 0.08244 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 722014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722014 -395.04156 -395.04156 -23.162021 -47.748168 14.480641 -36.218537 -395.04156 0 722100 -395.04175 -395.04175 3.1412809 2.9552238 4.9382954 1.5303233 -395.04175 0 722200 -395.04176 -395.04176 0.67568806 0.54435816 1.2935472 0.18915881 -395.04176 0 722300 -395.04176 -395.04176 0.43400377 -0.91559651 0.59031355 1.6272943 -395.04176 0 722400 -395.04176 -395.04176 -0.051478158 -0.069873798 -0.15220142 0.067640746 -395.04176 0 722500 -395.04176 -395.04176 0.13343357 0.078794709 0.27387714 0.047628873 -395.04176 0 722600 -395.04176 -395.04176 0.017417544 -0.031603964 0.042204663 0.041651931 -395.04176 0 722700 -395.04176 -395.04176 0.016679687 -0.011190087 0.038615621 0.022613528 -395.04176 0 722800 -395.04176 -395.04176 -0.00075382331 -0.00027009021 -0.00014783031 -0.0018435494 -395.04176 0 722900 -395.04176 -395.04176 -0.00011970844 -0.00011294691 -0.00011075374 -0.00013542466 -395.04176 0 723000 -395.04176 -395.04176 -1.9114581e-09 9.0461411e-09 -9.9184562e-09 -4.8620592e-09 -395.04176 0 723100 -395.04176 -395.04176 -1.4602503e-09 -2.6992175e-09 4.2380236e-10 -2.1053357e-09 -395.04176 0 723149 -395.04176 -395.04176 1.7939822e-09 2.2571397e-09 9.0302583e-10 2.2217812e-09 -395.04176 0 Loop time of 2.39704 on 1 procs for 1135 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041563663 -395.041757195 -395.041757195 Force two-norm initial, final = 0.0860007 5.56372e-12 Force max component initial, final = 0.0573764 2.71236e-12 Final line search alpha, max atom move = 1 2.71236e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0854 | 2.0854 | 2.0854 | 0.0 | 87.00 Neigh | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.46 Comm | 0.051426 | 0.051426 | 0.051426 | 0.0 | 2.15 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.05 Other | | 0.2477 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723149 -395.0681 -395.0681 -102.50811 -119.80301 -27.940594 -159.78072 -395.0681 0 723200 -395.06886 -395.06886 -15.09725 -12.965086 -17.937187 -14.389477 -395.06886 0 723300 -395.06889 -395.06889 -1.0127018 -2.5778907 -1.0598468 0.59963225 -395.06889 0 723400 -395.06889 -395.06889 0.2592377 1.7969571 0.36312085 -1.3823648 -395.06889 0 723500 -395.06889 -395.06889 -0.17069949 -0.17603842 -0.14476092 -0.19129914 -395.06889 0 723600 -395.06889 -395.06889 -0.1328212 -0.13882356 -0.13243618 -0.12720386 -395.06889 0 723674 -395.06889 -395.06889 -0.021330623 0.012243918 -0.10684376 0.030607978 -395.06889 0 Loop time of 1.19741 on 1 procs for 525 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068098893 -395.068889477 -395.068889477 Force two-norm initial, final = 0.254262 0.000135929 Force max component initial, final = 0.191989 0.000128342 Final line search alpha, max atom move = 1 0.000128342 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 91.50 Neigh | 0.0093181 | 0.0093181 | 0.0093181 | 0.0 | 0.78 Comm | 0.016597 | 0.016597 | 0.016597 | 0.0 | 1.39 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.07518 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 723674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723674 -395.10069 -395.10069 -180.01446 -176.37767 -70.565437 -293.10027 -395.10069 0 723700 -395.10234 -395.10234 3.3160645 8.8335901 0.93466112 0.17994239 -395.10234 0 723800 -395.10251 -395.10251 -0.24587783 -0.096555098 -0.26453199 -0.3765464 -395.10251 0 723900 -395.10252 -395.10252 -0.2662146 -0.67386136 0.045564982 -0.17034741 -395.10252 0 724000 -395.10252 -395.10252 0.034590135 0.032878349 0.040052763 0.030839292 -395.10252 0 724100 -395.10252 -395.10252 1.2643803e-06 3.2308505e-06 -1.7173168e-06 2.2796074e-06 -395.10252 0 724200 -395.10252 -395.10252 1.0875964e-08 -3.4870248e-08 6.251003e-08 4.9881094e-09 -395.10252 0 724296 -395.10252 -395.10252 1.2437593e-09 2.0245404e-09 1.5278856e-09 1.7885189e-10 -395.10252 0 Loop time of 1.451 on 1 procs for 622 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100689879 -395.102517275 -395.102517275 Force two-norm initial, final = 0.43489 4.48707e-12 Force max component initial, final = 0.352112 2.43171e-12 Final line search alpha, max atom move = 1 2.43171e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 86.86 Neigh | 0.038143 | 0.038143 | 0.038143 | 0.0 | 2.63 Comm | 0.036717 | 0.036717 | 0.036717 | 0.0 | 2.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.115 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 724296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724296 -395.1356 -395.1356 -159.76086 -114.58626 -103.44142 -261.25491 -395.1356 0 724300 -395.13621 -395.13621 -291.76801 -361.51295 -449.81687 -63.974225 -395.13621 0 724400 -395.13679 -395.13679 -1.4598411 -0.47737337 -2.8135621 -1.0885878 -395.13679 0 724500 -395.13679 -395.13679 -0.85368391 -0.21483519 -0.80142018 -1.5447964 -395.13679 0 724600 -395.1368 -395.1368 -1.1127732 -2.0106736 -1.1945453 -0.13310076 -395.1368 0 724700 -395.1368 -395.1368 -0.04034747 -0.48976452 0.38848816 -0.019766056 -395.1368 0 724800 -395.1368 -395.1368 -0.11152779 -0.061921524 -0.02224914 -0.25041269 -395.1368 0 724900 -395.1368 -395.1368 -0.045371304 0.00057735405 0.0046651574 -0.14135642 -395.1368 0 725000 -395.1368 -395.1368 -0.0068341413 0.091969565 -0.030573923 -0.081898066 -395.1368 0 725100 -395.1368 -395.1368 -3.5010884e-06 4.4590348e-05 -8.9855078e-06 -4.6108105e-05 -395.1368 0 725200 -395.1368 -395.1368 -7.1291942e-09 -2.0622317e-09 -8.0108653e-09 -1.1314486e-08 -395.1368 0 725300 -395.1368 -395.1368 -9.1868543e-09 -1.3415516e-08 -1.2557408e-08 -1.587639e-09 -395.1368 0 725318 -395.1368 -395.1368 -3.4727064e-10 1.7084111e-09 -5.1916014e-10 -2.2310628e-09 -395.1368 0 Loop time of 2.37862 on 1 procs for 1022 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135599471 -395.136796879 -395.136796879 Force two-norm initial, final = 0.377298 4.27792e-12 Force max component initial, final = 0.313754 2.67935e-12 Final line search alpha, max atom move = 1 2.67935e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 88.36 Neigh | 0.10288 | 0.10288 | 0.10288 | 0.0 | 4.33 Comm | 0.048776 | 0.048776 | 0.048776 | 0.0 | 2.05 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.05 Other | | 0.1239 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 52 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 : 725318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725318 -395.16177 -395.16177 -120.70803 -45.068717 -123.63134 -193.42404 -395.16177 0 725400 -395.16238 -395.16238 -2.7309344 -2.625735 -0.83234969 -4.7347184 -395.16238 0 725500 -395.16239 -395.16239 0.057261986 -0.28108125 0.62005322 -0.16718601 -395.16239 0 725600 -395.16239 -395.16239 -0.0036734212 -0.019948435 0.0069102304 0.0020179413 -395.16239 0 725700 -395.16239 -395.16239 0.0020864737 0.0067380437 0.01707463 -0.017553252 -395.16239 0 725800 -395.16239 -395.16239 -1.1479461e-05 -1.3364491e-05 4.7925641e-05 -6.8999532e-05 -395.16239 0 725900 -395.16239 -395.16239 -2.7632982e-06 1.5601144e-06 -2.4864231e-06 -7.3635859e-06 -395.16239 0 726000 -395.16239 -395.16239 -2.7759423e-09 -1.252274e-08 -1.2488261e-08 1.6683174e-08 -395.16239 0 726100 -395.16239 -395.16239 -9.4769675e-09 -9.6064654e-09 -9.4662589e-09 -9.3581781e-09 -395.16239 0 726156 -395.16239 -395.16239 -1.3331476e-09 -1.0842886e-09 -1.2261634e-09 -1.6889907e-09 -395.16239 0 Loop time of 1.96611 on 1 procs for 838 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161768949 -395.162389895 -395.162389895 Force two-norm initial, final = 0.289522 3.00553e-12 Force max component initial, final = 0.232235 2.02784e-12 Final line search alpha, max atom move = 1 2.02784e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 84.34 Neigh | 0.03827 | 0.03827 | 0.03827 | 0.0 | 1.95 Comm | 0.058292 | 0.058292 | 0.058292 | 0.0 | 2.96 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.2103 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23733 ave 23733 max 23733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23733 Ave neighs/atom = 204.595 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 : 726156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726156 -395.17471 -395.17471 -76.126067 31.903789 -121.17773 -139.10426 -395.17471 0 726200 -395.17503 -395.17503 -42.395637 -43.309946 -47.086302 -36.790664 -395.17503 0 726300 -395.17505 -395.17505 -0.75609941 -1.6400672 0.42710351 -1.0553346 -395.17505 0 726400 -395.17505 -395.17505 -0.042001604 -0.022911562 -0.08147636 -0.021616889 -395.17505 0 726500 -395.17505 -395.17505 -0.017697322 -0.027298555 -0.022700166 -0.0030932464 -395.17505 0 726600 -395.17505 -395.17505 0.0023622383 0.0023612249 0.0023984203 0.0023270698 -395.17505 0 726700 -395.17505 -395.17505 7.8834903e-05 8.211359e-05 7.9801544e-05 7.4589575e-05 -395.17505 0 726800 -395.17505 -395.17505 5.1450954e-07 9.4073052e-06 -1.9083221e-06 -5.9554545e-06 -395.17505 0 726830 -395.17505 -395.17505 4.9592981e-08 -4.8498514e-07 1.2348366e-06 -6.0107248e-07 -395.17505 0 Loop time of 1.08288 on 1 procs for 674 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174707411 -395.175053705 -395.175053705 Force two-norm initial, final = 0.230083 1.80004e-09 Force max component initial, final = 0.166984 1.48234e-09 Final line search alpha, max atom move = 1 1.48234e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92788 | 0.92788 | 0.92788 | 0.0 | 85.69 Neigh | 0.017915 | 0.017915 | 0.017915 | 0.0 | 1.65 Comm | 0.022341 | 0.022341 | 0.022341 | 0.0 | 2.06 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.06 Other | | 0.1139 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 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 : 726830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726830 -395.17399 -395.17399 23.887533 187.99413 -90.247766 -26.083765 -395.17399 0 726900 -395.17407 -395.17407 0.97479063 0.99461186 1.260541 0.66921904 -395.17407 0 727000 -395.17407 -395.17407 -0.21275417 -0.15928007 0.078297155 -0.5572796 -395.17407 0 727100 -395.17407 -395.17407 -0.28746461 -0.26417137 -0.37096241 -0.22726005 -395.17407 0 727200 -395.17407 -395.17407 -0.19514152 -0.34511726 -0.025423653 -0.21488364 -395.17407 0 727300 -395.17407 -395.17407 0.021944129 0.017955204 0.029788742 0.018088442 -395.17407 0 727400 -395.17407 -395.17407 0.004305773 0.0040742167 0.0049036421 0.0039394602 -395.17407 0 727500 -395.17407 -395.17407 7.7653786e-05 0.00023433607 -1.7729928e-06 3.9828014e-07 -395.17407 0 727600 -395.17407 -395.17407 -2.0103908e-07 -1.268104e-07 -6.5977386e-08 -4.1032947e-07 -395.17407 0 727664 -395.17407 -395.17407 -4.8292726e-09 2.772408e-08 -8.9532145e-09 -3.3258684e-08 -395.17407 0 Loop time of 1.22772 on 1 procs for 834 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173989235 -395.17407308 -395.17407308 Force two-norm initial, final = 0.252794 5.50804e-11 Force max component initial, final = 0.225644 3.99231e-11 Final line search alpha, max atom move = 1 3.99231e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 89.25 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.07 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 2.05 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.105 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727664 -395.15981 -395.15981 125.16174 312.28983 -60.245349 123.44074 -395.15981 0 727700 -395.1602 -395.1602 3.5170406 1.6804249 2.6650355 6.2056615 -395.1602 0 727800 -395.16023 -395.16023 0.35750379 0.70627312 0.33391756 0.032320708 -395.16023 0 727900 -395.16023 -395.16023 0.84128397 1.5643166 1.5288818 -0.56934646 -395.16023 0 728000 -395.16023 -395.16023 0.27516096 0.53257734 0.26079077 0.032114765 -395.16023 0 728100 -395.16023 -395.16023 -0.030397225 0.31444191 -0.090811427 -0.31482216 -395.16023 0 728200 -395.16023 -395.16023 0.0024488323 0.00025772783 0.002400428 0.0046883412 -395.16023 0 728300 -395.16023 -395.16023 -5.17332e-07 8.1161502e-06 -1.4354705e-05 4.6865587e-06 -395.16023 0 728400 -395.16023 -395.16023 -4.1004643e-08 7.1324924e-07 7.0950114e-07 -1.5457643e-06 -395.16023 0 728500 -395.16023 -395.16023 3.2989474e-10 -4.2774025e-09 -1.421658e-08 1.9483667e-08 -395.16023 0 728596 -395.16023 -395.16023 7.7196381e-12 -2.2534779e-09 -1.2952039e-09 3.5718408e-09 -395.16023 0 Loop time of 1.4282 on 1 procs for 932 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159812802 -395.160231951 -395.160231951 Force two-norm initial, final = 0.412454 5.72211e-12 Force max component initial, final = 0.374841 4.28784e-12 Final line search alpha, max atom move = 1 4.28784e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 89.90 Neigh | 0.018589 | 0.018589 | 0.018589 | 0.0 | 1.30 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 2.06 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.09509 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728596 -395.13548 -395.13548 156.69241 307.70682 -54.586292 216.9567 -395.13548 0 728600 -395.13566 -395.13566 -110.56124 -47.426354 -306.60676 22.349381 -395.13566 0 728700 -395.13651 -395.13651 3.3416293 5.6749229 5.4045365 -1.0545715 -395.13651 0 728800 -395.13652 -395.13652 -0.093818532 -0.050128535 -0.27722959 0.045902527 -395.13652 0 728900 -395.13652 -395.13652 -0.093310381 -0.13630135 -0.15518105 0.011551257 -395.13652 0 729000 -395.13652 -395.13652 0.00042454484 -0.009195895 -0.0092983534 0.019767883 -395.13652 0 729100 -395.13652 -395.13652 -0.0029113738 -0.0035451583 -0.0024527256 -0.0027362376 -395.13652 0 729200 -395.13652 -395.13652 -2.8845765e-06 -3.6195159e-05 6.358101e-05 -3.603958e-05 -395.13652 0 729300 -395.13652 -395.13652 2.272413e-08 -3.8819132e-07 2.6817622e-07 1.8818749e-07 -395.13652 0 729400 -395.13652 -395.13652 3.1120097e-09 1.0970138e-09 2.0854025e-09 6.1536129e-09 -395.13652 0 729499 -395.13652 -395.13652 1.0136615e-10 2.3520088e-09 -2.4652381e-09 4.1732768e-10 -395.13652 0 Loop time of 1.37554 on 1 procs for 903 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135476842 -395.136521127 -395.136521127 Force two-norm initial, final = 0.464469 4.56894e-12 Force max component initial, final = 0.369416 2.96114e-12 Final line search alpha, max atom move = 1 2.96114e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 86.19 Neigh | 0.033478 | 0.033478 | 0.033478 | 0.0 | 2.43 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 2.58 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1199 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 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 : 729499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729499 -395.10416 -395.10416 151.9564 249.36632 -49.707753 256.21064 -395.10416 0 729500 -395.10422 -395.10422 -110.84453 -53.865803 -220.86022 -57.807576 -395.10422 0 729600 -395.10556 -395.10556 -6.9139791 -13.524345 -6.2997744 -0.91781817 -395.10556 0 729700 -395.10556 -395.10556 0.40813432 0.99762191 0.25239184 -0.025610801 -395.10556 0 729800 -395.10556 -395.10556 0.013481646 0.047407296 -0.023979238 0.01701688 -395.10556 0 729900 -395.10556 -395.10556 0.00035757355 -0.00058204679 0.0012850221 0.00036974537 -395.10556 0 730000 -395.10556 -395.10556 6.6426565e-07 4.1024876e-06 -1.9509988e-06 -1.5869191e-07 -395.10556 0 730100 -395.10556 -395.10556 8.5460028e-09 -5.1933481e-08 1.4341299e-07 -6.5841497e-08 -395.10556 0 730200 -395.10556 -395.10556 4.5541094e-09 4.8985414e-09 5.7617257e-09 3.002061e-09 -395.10556 0 730243 -395.10556 -395.10556 -2.7526654e-10 -2.6826665e-11 -1.4480755e-09 6.4910253e-10 -395.10556 0 Loop time of 1.6531 on 1 procs for 744 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104162772 -395.105562699 -395.105562699 Force two-norm initial, final = 0.44565 2.37101e-12 Force max component initial, final = 0.307678 1.73978e-12 Final line search alpha, max atom move = 1 1.73978e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 85.61 Neigh | 0.074863 | 0.074863 | 0.074863 | 0.0 | 4.53 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 2.42 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1219 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730243 -395.0659 -395.0659 111.7944 119.20226 -31.456378 247.63731 -395.0659 0 730300 -395.06723 -395.06723 25.005746 31.678724 21.433219 21.905294 -395.06723 0 730400 -395.06727 -395.06727 0.44213599 -11.52858 7.2129194 5.6420689 -395.06727 0 730500 -395.06727 -395.06727 0.57181613 0.23230734 0.58454114 0.89859991 -395.06727 0 730600 -395.06727 -395.06727 0.0038587157 0.0046635261 0.0025502449 0.004362376 -395.06727 0 730700 -395.06727 -395.06727 5.6902555e-06 1.1198912e-06 -0.00036865974 0.00038461061 -395.06727 0 730800 -395.06727 -395.06727 3.7694252e-06 -1.3738274e-06 7.5283604e-06 5.1537428e-06 -395.06727 0 730900 -395.06727 -395.06727 -1.3863704e-08 -4.0010023e-08 -3.2961729e-08 3.1380642e-08 -395.06727 0 730919 -395.06727 -395.06727 3.3534686e-09 9.3994604e-09 -4.0172533e-09 4.6781986e-09 -395.06727 0 Loop time of 1.86623 on 1 procs for 676 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065902942 -395.067268121 -395.067268121 Force two-norm initial, final = 0.349363 1.39864e-11 Force max component initial, final = 0.297464 1.12925e-11 Final line search alpha, max atom move = 1 1.12925e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 87.79 Neigh | 0.042991 | 0.042991 | 0.042991 | 0.0 | 2.30 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 2.29 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.1411 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 730919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730919 -395.01941 -395.01941 36.597874 -92.446674 -11.694964 213.93526 -395.01941 0 731000 -395.02061 -395.02061 -0.97206356 0.083456277 -2.2288582 -0.77078871 -395.02061 0 731100 -395.02064 -395.02064 -0.23301445 -0.26113469 -0.27569796 -0.16221071 -395.02064 0 731200 -395.02064 -395.02064 -0.087616562 -0.037154927 -0.074635072 -0.15105969 -395.02064 0 731300 -395.02064 -395.02064 -0.086990728 -0.074287722 -0.082246109 -0.10443835 -395.02064 0 731400 -395.02064 -395.02064 -0.0056106792 -0.009945673 0.0098501638 -0.016736528 -395.02064 0 731500 -395.02064 -395.02064 -1.1571851e-05 -7.7009575e-05 0.00012160823 -7.9314208e-05 -395.02064 0 731600 -395.02064 -395.02064 -2.1739662e-07 -2.5269755e-07 -5.8893678e-08 -3.4059865e-07 -395.02064 0 731700 -395.02064 -395.02064 -1.3719112e-07 -1.9968105e-07 -5.7681489e-08 -1.5421083e-07 -395.02064 0 731720 -395.02064 -395.02064 -2.8153325e-08 -3.624674e-08 -2.0247362e-08 -2.7965874e-08 -395.02064 0 Loop time of 2.02978 on 1 procs for 801 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.019411993 -395.020638651 -395.020638651 Force two-norm initial, final = 0.299266 6.71449e-11 Force max component initial, final = 0.257035 4.35631e-11 Final line search alpha, max atom move = 1 4.35631e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 86.16 Neigh | 0.078513 | 0.078513 | 0.078513 | 0.0 | 3.87 Comm | 0.04258 | 0.04258 | 0.04258 | 0.0 | 2.10 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.1589 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 41 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 : 731720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731720 -394.96524 -394.96524 4.4007599 -236.87233 10.483812 239.5908 -394.96524 0 731800 -394.96698 -394.96698 3.1046322 2.5907568 2.399551 4.3235889 -394.96698 0 731900 -394.96699 -394.96699 0.20237111 0.25766096 0.14310689 0.20634547 -394.96699 0 732000 -394.96699 -394.96699 -0.0053906462 -0.015034133 0.021406464 -0.02254427 -394.96699 0 732100 -394.96699 -394.96699 0.00092236872 0.0023546076 -0.00036908869 0.00078158729 -394.96699 0 732200 -394.96699 -394.96699 1.1160795e-07 1.6947469e-07 1.372545e-07 2.8094646e-08 -394.96699 0 732300 -394.96699 -394.96699 -4.009749e-09 -2.5193535e-09 -8.2025129e-09 -1.3073805e-09 -394.96699 0 732322 -394.96699 -394.96699 2.3565623e-09 2.1157157e-09 3.8089959e-09 1.1449754e-09 -394.96699 0 Loop time of 1.29208 on 1 procs for 602 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.965237047 -394.966994955 -394.966994955 Force two-norm initial, final = 0.422393 6.24563e-12 Force max component initial, final = 0.287891 4.57664e-12 Final line search alpha, max atom move = 1 4.57664e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 83.22 Neigh | 0.070136 | 0.070136 | 0.070136 | 0.0 | 5.43 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 1.58 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.05 Other | | 0.1255 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 732322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732322 -394.9097 -394.9097 69.311064 -166.09698 32.705054 341.32512 -394.9097 0 732400 -394.91274 -394.91274 -26.289541 -24.871946 -38.406384 -15.590293 -394.91274 0 732500 -394.91284 -394.91284 0.36064365 0.24411083 0.12603546 0.71178464 -394.91284 0 732600 -394.91284 -394.91284 -0.22217362 -0.56480093 -0.071934292 -0.029785651 -394.91284 0 732700 -394.91284 -394.91284 -0.0093648317 0.15881417 0.018911795 -0.20582046 -394.91284 0 732800 -394.91284 -394.91284 -7.4083919e-05 -0.00017755122 0.00016152769 -0.00020622823 -394.91284 0 732900 -394.91284 -394.91284 -3.5011805e-07 2.2039113e-06 9.1592811e-07 -4.1701936e-06 -394.91284 0 733000 -394.91284 -394.91284 -2.6607904e-09 4.6603625e-09 9.3195404e-09 -2.1962274e-08 -394.91284 0 733100 -394.91284 -394.91284 7.861002e-09 2.0862028e-08 -1.0980931e-09 3.8190708e-09 -394.91284 0 733101 -394.91284 -394.91284 -6.7228482e-09 -3.5990291e-10 -1.0936192e-08 -8.8724498e-09 -394.91284 0 Loop time of 1.03711 on 1 procs for 779 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.909700865 -394.912840916 -394.912840916 Force two-norm initial, final = 0.483858 1.79205e-11 Force max component initial, final = 0.410177 1.31434e-11 Final line search alpha, max atom move = 1 1.31434e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86462 | 0.86462 | 0.86462 | 0.0 | 83.37 Neigh | 0.042629 | 0.042629 | 0.042629 | 0.0 | 4.11 Comm | 0.056046 | 0.056046 | 0.056046 | 0.0 | 5.40 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.07289 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733101 -394.89473 -394.89473 71.947799 44.706781 -20.474617 191.61123 -394.89473 0 733200 -394.89518 -394.89518 0.13798486 -8.4371286 9.3482195 -0.49713631 -394.89518 0 733300 -394.89519 -394.89519 0.97221961 0.54572979 1.4065106 0.96441842 -394.89519 0 733400 -394.89519 -394.89519 -0.24767038 -0.028019834 0.21828989 -0.93328121 -394.89519 0 733500 -394.89519 -394.89519 -0.048063505 -0.47313099 0.064823249 0.26411723 -394.89519 0 733600 -394.89519 -394.89519 -0.0037809114 -0.016284544 0.013455956 -0.0085141461 -394.89519 0 733700 -394.89519 -394.89519 -0.0036706296 -0.0060843396 -0.016770731 0.011843182 -394.89519 0 733800 -394.89519 -394.89519 -0.0038093695 -0.0024082488 -0.0054420924 -0.0035777672 -394.89519 0 733900 -394.89519 -394.89519 -1.2807666e-07 1.9121282e-06 -1.6765974e-06 -6.197608e-07 -394.89519 0 734000 -394.89519 -394.89519 4.4368698e-09 5.6984305e-09 6.1439142e-09 1.4682647e-09 -394.89519 0 734075 -394.89519 -394.89519 2.7636722e-09 3.2687049e-09 1.2184226e-09 3.803889e-09 -394.89519 0 Loop time of 1.69523 on 1 procs for 974 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894730402 -394.895187458 -394.895187458 Force two-norm initial, final = 0.242904 6.64009e-12 Force max component initial, final = 0.230318 4.57203e-12 Final line search alpha, max atom move = 1 4.57203e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 88.47 Neigh | 0.029923 | 0.029923 | 0.029923 | 0.0 | 1.77 Comm | 0.043174 | 0.043174 | 0.043174 | 0.0 | 2.55 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.06 Other | | 0.1211 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 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 : 734075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734075 -394.84184 -394.84184 93.144147 -82.246346 42.610424 319.06836 -394.84184 0 734100 -394.84431 -394.84431 98.625238 74.657194 136.49178 84.726744 -394.84431 0 734200 -394.84455 -394.84455 1.2550636 2.0967234 -0.44769615 2.1161634 -394.84455 0 734300 -394.84456 -394.84456 0.45793582 -0.0097014546 0.79262113 0.59088779 -394.84456 0 734400 -394.84456 -394.84456 0.026101206 -0.022246325 -0.013848508 0.11439845 -394.84456 0 734500 -394.84456 -394.84456 0.063810043 0.09250592 -0.025866678 0.12479089 -394.84456 0 734600 -394.84456 -394.84456 0.045176541 0.25142478 0.021908906 -0.13780407 -394.84456 0 734700 -394.84456 -394.84456 0.011339692 0.0008243314 0.018175613 0.015019131 -394.84456 0 734800 -394.84456 -394.84456 -0.014405614 -0.021711192 -0.0098738696 -0.011631779 -394.84456 0 734900 -394.84456 -394.84456 0.00018406385 0.00024375837 0.00033041891 -2.1985714e-05 -394.84456 0 735000 -394.84456 -394.84456 2.1904201e-07 2.001622e-07 4.788786e-07 -2.1914758e-08 -394.84456 0 735031 -394.84456 -394.84456 -2.4903897e-09 -3.3580256e-09 3.8857025e-10 -4.5017137e-09 -394.84456 0 Loop time of 1.38857 on 1 procs for 956 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841844407 -394.844557506 -394.844557506 Force two-norm initial, final = 0.426696 2.65736e-11 Force max component initial, final = 0.38358 6.35596e-12 Final line search alpha, max atom move = 1 6.35596e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 84.77 Neigh | 0.047379 | 0.047379 | 0.047379 | 0.0 | 3.41 Comm | 0.034234 | 0.034234 | 0.034234 | 0.0 | 2.47 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.12 Other | | 0.128 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 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 : 735031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735031 -394.79763 -394.79763 109.95991 -25.871701 32.942625 322.80879 -394.79763 0 735100 -394.80012 -394.80012 8.2009116 19.14521 -3.0977662 8.555291 -394.80012 0 735200 -394.80015 -394.80015 -0.14072724 0.69603564 -5.1953264 4.0771091 -394.80015 0 735300 -394.80015 -394.80015 -0.64073214 -0.55719409 -1.5934349 0.2284326 -394.80015 0 735400 -394.80015 -394.80015 -0.024896302 -0.03496624 -0.00160693 -0.038115735 -394.80015 0 735500 -394.80015 -394.80015 -0.00049359146 -0.0021243201 0.00020452425 0.00043902147 -394.80015 0 735544 -394.80015 -394.80015 -0.00038025327 -0.00011485385 -0.00044194365 -0.00058396232 -394.80015 0 Loop time of 0.750964 on 1 procs for 513 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797629418 -394.800147732 -394.800147732 Force two-norm initial, final = 0.417011 1.68749e-06 Force max component initial, final = 0.388173 7.02168e-07 Final line search alpha, max atom move = 1 7.02168e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62058 | 0.62058 | 0.62058 | 0.0 | 82.64 Neigh | 0.056341 | 0.056341 | 0.056341 | 0.0 | 7.50 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 2.65 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.07 Other | | 0.05346 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 89 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 : 735544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735544 -394.76046 -394.76046 124.51281 11.465074 21.926402 340.14695 -394.76046 0 735600 -394.76275 -394.76275 3.6517066 14.552454 -7.5141364 3.9168024 -394.76275 0 735700 -394.76285 -394.76285 -0.46972778 -2.5419856 0.76061744 0.37218483 -394.76285 0 735800 -394.76285 -394.76285 -0.82595915 -1.1360817 -0.83236083 -0.5094349 -394.76285 0 735900 -394.76285 -394.76285 0.71470358 0.65135323 0.76191488 0.73084264 -394.76285 0 736000 -394.76285 -394.76285 -0.22800932 -0.28787172 -0.17204399 -0.22411225 -394.76285 0 736100 -394.76285 -394.76285 -0.0089128976 -0.0099986919 -0.0089147263 -0.0078252745 -394.76285 0 736200 -394.76285 -394.76285 -0.0003049502 -0.00036675307 -0.00022952603 -0.00031857149 -394.76285 0 736300 -394.76285 -394.76285 -1.730552e-08 2.2828534e-07 -3.2268705e-08 -2.4793319e-07 -394.76285 0 736323 -394.76285 -394.76285 -1.3878688e-08 -7.7411754e-09 -1.9327885e-08 -1.4567003e-08 -394.76285 0 Loop time of 1.8086 on 1 procs for 779 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.760464467 -394.762849071 -394.762849071 Force two-norm initial, final = 0.432277 2.3128e-10 Force max component initial, final = 0.40913 4.9221e-11 Final line search alpha, max atom move = 0.5 2.46105e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 88.02 Neigh | 0.046682 | 0.046682 | 0.046682 | 0.0 | 2.58 Comm | 0.054027 | 0.054027 | 0.054027 | 0.0 | 2.99 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.05 Other | | 0.1148 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 80 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 : 736323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736323 -394.73128 -394.73128 130.92831 36.003391 7.9800985 348.80145 -394.73128 0 736400 -394.73335 -394.73335 -7.4671262 -2.240726 -6.2950213 -13.865631 -394.73335 0 736500 -394.73338 -394.73338 -0.092155645 -0.20317503 -0.086919019 0.013627108 -394.73338 0 736600 -394.73338 -394.73338 0.04127862 -0.079381476 0.15201624 0.051201102 -394.73338 0 736700 -394.73338 -394.73338 -0.038207631 -0.06023301 -0.043534166 -0.010855718 -394.73338 0 736800 -394.73338 -394.73338 -0.0089220902 -0.0087659906 -0.0061291666 -0.011871113 -394.73338 0 736900 -394.73338 -394.73338 -0.00023089621 -0.0015012464 0.00055706272 0.00025149506 -394.73338 0 737000 -394.73338 -394.73338 -4.9710402e-07 -1.5361687e-06 4.8509692e-06 -4.8061126e-06 -394.73338 0 737100 -394.73338 -394.73338 1.7578783e-09 7.7729469e-09 -1.2727259e-08 1.0227947e-08 -394.73338 0 737101 -394.73338 -394.73338 3.7270035e-08 6.9952771e-09 4.4969246e-08 5.9845582e-08 -394.73338 0 Loop time of 1.75101 on 1 procs for 778 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731279045 -394.733377197 -394.733377197 Force two-norm initial, final = 0.439576 9.51994e-11 Force max component initial, final = 0.419657 7.19985e-11 Final line search alpha, max atom move = 1 7.19985e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5163 | 1.5163 | 1.5163 | 0.0 | 86.60 Neigh | 0.063559 | 0.063559 | 0.063559 | 0.0 | 3.63 Comm | 0.047196 | 0.047196 | 0.047196 | 0.0 | 2.70 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1229 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737101 -394.71029 -394.71029 124.50108 52.222217 -6.6319913 327.91302 -394.71029 0 737200 -394.71186 -394.71186 -11.323939 -34.212629 11.925244 -11.68443 -394.71186 0 737300 -394.71187 -394.71187 0.2886703 -0.037405251 -0.19074039 1.0941565 -394.71187 0 737400 -394.71187 -394.71187 0.045092129 -0.10551714 0.34228576 -0.10149223 -394.71187 0 737500 -394.71187 -394.71187 -0.0084077071 -0.12433694 0.15886039 -0.059746569 -394.71187 0 737600 -394.71187 -394.71187 0.0010962301 -0.0018474666 -0.002268726 0.007404883 -394.71187 0 737700 -394.71187 -394.71187 -0.00011129959 2.7818004e-05 -0.00018960592 -0.00017211086 -394.71187 0 737800 -394.71187 -394.71187 3.8449353e-07 -6.222607e-08 5.3457834e-08 1.1622488e-06 -394.71187 0 737900 -394.71187 -394.71187 -7.0114646e-09 -9.5583578e-09 -2.1141755e-09 -9.3618606e-09 -394.71187 0 737956 -394.71187 -394.71187 -1.8089795e-09 -4.2154936e-09 4.9498377e-10 -1.7064285e-09 -394.71187 0 Loop time of 1.83075 on 1 procs for 855 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710287344 -394.711872038 -394.711872038 Force two-norm initial, final = 0.412671 6.20802e-12 Force max component initial, final = 0.394636 5.07454e-12 Final line search alpha, max atom move = 1 5.07454e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 85.64 Neigh | 0.060671 | 0.060671 | 0.060671 | 0.0 | 3.31 Comm | 0.071949 | 0.071949 | 0.071949 | 0.0 | 3.93 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.05 Other | | 0.1292 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 66 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 : 737956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737956 -394.69661 -394.69661 107.58084 65.961915 -16.529862 273.31048 -394.69661 0 738000 -394.69753 -394.69753 9.6493647 -9.7133378 28.289727 10.371705 -394.69753 0 738100 -394.69758 -394.69758 4.1186012 3.8400597 4.1129606 4.4027833 -394.69758 0 738200 -394.69758 -394.69758 -0.3202837 -0.52264525 -0.45039459 0.01218873 -394.69758 0 738300 -394.69758 -394.69758 -0.4060506 -0.23691874 -0.13522738 -0.84600567 -394.69758 0 738400 -394.69758 -394.69758 0.099999898 0.10143362 0.13524269 0.063323376 -394.69758 0 738500 -394.69758 -394.69758 0.00013096027 0.0018556546 -0.0037188652 0.0022560915 -394.69758 0 738600 -394.69758 -394.69758 1.9547025e-05 5.1700524e-05 3.6339943e-06 3.3065562e-06 -394.69758 0 738700 -394.69758 -394.69758 3.7040062e-06 5.6168391e-06 5.2955e-06 1.9967938e-07 -394.69758 0 738800 -394.69758 -394.69758 5.8722191e-08 7.7599506e-08 4.2532287e-08 5.6034781e-08 -394.69758 0 738823 -394.69758 -394.69758 -1.3465099e-09 -1.3273804e-09 -1.3546511e-09 -1.3574981e-09 -394.69758 0 Loop time of 1.63794 on 1 procs for 867 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.696611695 -394.697583544 -394.697583544 Force two-norm initial, final = 0.34773 3.25892e-12 Force max component initial, final = 0.329007 1.63405e-12 Final line search alpha, max atom move = 1 1.63405e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 84.55 Neigh | 0.048957 | 0.048957 | 0.048957 | 0.0 | 2.99 Comm | 0.065872 | 0.065872 | 0.065872 | 0.0 | 4.02 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.06 Other | | 0.1369 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 62 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 : 738823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738823 -394.68884 -394.68884 77.458856 66.132739 -21.192026 187.43585 -394.68884 0 738900 -394.68926 -394.68926 4.2146167 -7.2640304 -0.96276267 20.870643 -394.68926 0 739000 -394.68927 -394.68927 0.78940913 1.6143858 1.1554738 -0.40163227 -394.68927 0 739100 -394.68927 -394.68927 0.04264364 0.92497447 -0.48328847 -0.31375508 -394.68927 0 739200 -394.68927 -394.68927 0.0080329311 -0.020038425 -0.048951976 0.093089194 -394.68927 0 739300 -394.68927 -394.68927 8.1428102e-06 -0.0016881916 -0.00062268457 0.0023353046 -394.68927 0 739400 -394.68927 -394.68927 -2.64852e-06 -1.9226125e-05 7.8976249e-05 -6.7695684e-05 -394.68927 0 739500 -394.68927 -394.68927 -5.3628377e-09 2.2944293e-07 -1.9974121e-07 -4.5790236e-08 -394.68927 0 739600 -394.68927 -394.68927 -1.8096168e-08 -1.4796869e-08 -2.1119364e-08 -1.8372269e-08 -394.68927 0 739636 -394.68927 -394.68927 -8.5395105e-11 7.9506131e-10 7.8765681e-09 -8.9278148e-09 -394.68927 0 Loop time of 1.5578 on 1 procs for 813 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.688844607 -394.689266034 -394.689266034 Force two-norm initial, final = 0.245554 1.72344e-11 Force max component initial, final = 0.22568 1.0749e-11 Final line search alpha, max atom move = 1 1.0749e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 86.45 Neigh | 0.048908 | 0.048908 | 0.048908 | 0.0 | 3.14 Comm | 0.032398 | 0.032398 | 0.032398 | 0.0 | 2.08 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1286 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 60 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 : 739636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739636 -394.68587 -394.68587 34.293113 46.763329 -24.100295 80.216305 -394.68587 0 739700 -394.68594 -394.68594 -0.9490058 -0.62629004 -0.45859048 -1.7621369 -394.68594 0 739800 -394.68595 -394.68595 -0.05903469 -0.026912288 -0.10283182 -0.047359965 -394.68595 0 739900 -394.68595 -394.68595 0.12027622 0.085265099 0.055062186 0.22050136 -394.68595 0 740000 -394.68595 -394.68595 0.22636792 0.49405943 0.36718201 -0.18213768 -394.68595 0 740100 -394.68595 -394.68595 0.0036526415 0.010121189 -0.0075556016 0.0083923372 -394.68595 0 740200 -394.68595 -394.68595 -2.1887885e-05 4.2545e-05 -1.681502e-05 -9.1393636e-05 -394.68595 0 740300 -394.68595 -394.68595 -2.065057e-06 4.1488064e-06 -4.2567202e-06 -6.0872572e-06 -394.68595 0 740400 -394.68595 -394.68595 -2.3843747e-10 3.7569779e-09 8.0152762e-09 -1.2487567e-08 -394.68595 0 740474 -394.68595 -394.68595 -2.0211584e-10 -4.3412151e-09 9.4463385e-10 2.7902337e-09 -394.68595 0 Loop time of 2.04037 on 1 procs for 838 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685870091 -394.685948678 -394.685948678 Force two-norm initial, final = 0.117139 9.90756e-12 Force max component initial, final = 0.0965973 5.22778e-12 Final line search alpha, max atom move = 1 5.22778e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7964 | 1.7964 | 1.7964 | 0.0 | 88.04 Neigh | 0.036216 | 0.036216 | 0.036216 | 0.0 | 1.77 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 2.31 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.1593 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 740474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740474 -394.68738 -394.68738 -14.401285 16.474463 -27.214436 -32.463881 -394.68738 0 740500 -394.68741 -394.68741 -2.3987872 -1.8678046 -4.933909 -0.39464795 -394.68741 0 740600 -394.68742 -394.68742 1.0837318 1.7155875 0.39995109 1.1356567 -394.68742 0 740700 -394.68742 -394.68742 -0.16563291 -0.3368839 -0.12238967 -0.037625146 -394.68742 0 740800 -394.68742 -394.68742 -0.040742738 -0.14139187 0.10145435 -0.082290696 -394.68742 0 740900 -394.68742 -394.68742 -0.013571269 0.0023169421 -0.10069063 0.057659882 -394.68742 0 741000 -394.68742 -394.68742 -0.081915083 -0.06979319 -0.12326537 -0.052686688 -394.68742 0 741006 -394.68742 -394.68742 -0.0066830216 -0.010944931 -0.0041549581 -0.0049491755 -394.68742 0 Loop time of 1.21999 on 1 procs for 532 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687375345 -394.68741743 -394.68741743 Force two-norm initial, final = 0.0571606 2.367e-05 Force max component initial, final = 0.0390957 1.31799e-05 Final line search alpha, max atom move = 1 1.31799e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 86.44 Neigh | 0.036602 | 0.036602 | 0.036602 | 0.0 | 3.00 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 1.42 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.05 Other | | 0.1108 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 741006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741006 -394.69391 -394.69391 -55.587372 -3.5975508 -25.821244 -137.34332 -394.69391 0 741100 -394.69422 -394.69422 1.7883928 2.1925035 2.2563348 0.91634002 -394.69422 0 741200 -394.69422 -394.69422 1.0483905 1.2748344 1.560507 0.30983025 -394.69422 0 741300 -394.69422 -394.69422 0.11561352 -0.1195818 0.31123163 0.15519073 -394.69422 0 741400 -394.69422 -394.69422 -0.0055242376 -0.011005742 -0.016918636 0.011351665 -394.69422 0 741500 -394.69422 -394.69422 -0.012674246 -0.011200268 -0.01064548 -0.016176989 -394.69422 0 741600 -394.69422 -394.69422 -0.0096943258 -0.015768371 -0.0061606659 -0.0071539401 -394.69422 0 741700 -394.69422 -394.69422 -0.0004632503 0.0050786158 -0.00083186193 -0.0056365048 -394.69422 0 741779 -394.69422 -394.69422 1.9346289e-07 -2.9505837e-07 7.7358549e-07 1.0186155e-07 -394.69422 0 Loop time of 1.02837 on 1 procs for 773 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.693909823 -394.694223511 -394.694223511 Force two-norm initial, final = 0.173831 1.78906e-08 Force max component initial, final = 0.165395 3.92272e-09 Final line search alpha, max atom move = 0.5 1.96136e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9175 | 0.9175 | 0.9175 | 0.0 | 89.22 Neigh | 0.014569 | 0.014569 | 0.014569 | 0.0 | 1.42 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.28 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.07191 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 741779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741779 -394.70691 -394.70691 -87.557796 -11.168453 -22.497311 -229.00762 -394.70691 0 741800 -394.70761 -394.70761 2.076765 -3.8841027 1.1286234 8.9857743 -394.70761 0 741900 -394.70774 -394.70774 -20.412311 -33.107993 7.0479985 -35.17694 -394.70774 0 742000 -394.70775 -394.70775 -0.22749889 -0.16965745 -0.13491577 -0.37792346 -394.70775 0 742100 -394.70775 -394.70775 -0.3709892 -0.35927739 -0.2833885 -0.47030171 -394.70775 0 742200 -394.70775 -394.70775 -0.13490489 0.075197489 -0.099996391 -0.37991576 -394.70775 0 742300 -394.70775 -394.70775 -0.061336605 0.013550474 -0.086008963 -0.11155133 -394.70775 0 742400 -394.70775 -394.70775 -0.0091852526 0.022611412 -0.06067735 0.01051018 -394.70775 0 742500 -394.70775 -394.70775 -0.0029752041 0.0079458574 -0.011017843 -0.0058536261 -394.70775 0 742600 -394.70775 -394.70775 7.1325926e-06 0.0001634359 0.00024009792 -0.00038213604 -394.70775 0 742700 -394.70775 -394.70775 -8.1568641e-06 -1.6051438e-05 -1.5199768e-05 6.7806139e-06 -394.70775 0 742800 -394.70775 -394.70775 8.9584182e-08 -3.248558e-07 5.3736677e-07 5.6241574e-08 -394.70775 0 742872 -394.70775 -394.70775 -3.4285925e-08 -1.0979829e-08 -7.2355597e-08 -1.9522349e-08 -394.70775 0 Loop time of 1.34701 on 1 procs for 1093 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.706908781 -394.707747141 -394.707747141 Force two-norm initial, final = 0.285961 9.19341e-11 Force max component initial, final = 0.275749 8.71049e-11 Final line search alpha, max atom move = 1 8.71049e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 87.17 Neigh | 0.032366 | 0.032366 | 0.032366 | 0.0 | 2.40 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 2.59 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1044 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 742872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742872 -394.7284 -394.7284 -117.68206 -18.121859 -24.298588 -310.62574 -394.7284 0 742900 -394.72976 -394.72976 20.052082 8.8272443 -1.7382119 53.067214 -394.72976 0 743000 -394.72996 -394.72996 2.5358216 4.8718349 2.8569113 -0.12128143 -394.72996 0 743100 -394.72996 -394.72996 -0.83740306 -0.70262217 -0.65002005 -1.159567 -394.72996 0 743200 -394.72996 -394.72996 -0.42874875 -0.59546398 -0.64195662 -0.048825657 -394.72996 0 743300 -394.72996 -394.72996 -0.023096368 0.013277817 -0.018520778 -0.064046145 -394.72996 0 743400 -394.72996 -394.72996 -0.0015197029 -7.0330921e-05 -0.002116699 -0.0023720789 -394.72996 0 743500 -394.72996 -394.72996 -0.00016970434 -0.00017033515 -0.00013971687 -0.000199061 -394.72996 0 743600 -394.72996 -394.72996 -3.5164851e-09 7.4689259e-08 -1.1874391e-07 3.3505195e-08 -394.72996 0 743700 -394.72996 -394.72996 -3.2942962e-09 -1.7602484e-09 -6.0741014e-09 -2.0485387e-09 -394.72996 0 743738 -394.72996 -394.72996 7.0275218e-10 2.9710218e-09 -2.4319584e-10 -6.1956946e-10 -394.72996 0 Loop time of 1.32235 on 1 procs for 866 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.728397154 -394.729961143 -394.729961143 Force two-norm initial, final = 0.3874 5.52698e-12 Force max component initial, final = 0.373953 3.57567e-12 Final line search alpha, max atom move = 1 3.57567e-12 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1213 | 1.1213 | 1.1213 | 0.0 | 84.79 Neigh | 0.058175 | 0.058175 | 0.058175 | 0.0 | 4.40 Comm | 0.041026 | 0.041026 | 0.041026 | 0.0 | 3.10 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1008 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743738 -394.76047 -394.76047 -149.85788 -30.864292 -34.677472 -384.03189 -394.76047 0 743800 -394.76277 -394.76277 -7.5069897 2.6439235 -22.72362 -2.4412728 -394.76277 0 743900 -394.76287 -394.76287 -0.13439576 -0.40112641 -0.081939856 0.079878992 -394.76287 0 744000 -394.76287 -394.76287 -0.040016836 0.012471899 -0.17107766 0.038555253 -394.76287 0 744100 -394.76287 -394.76287 -0.0097250075 -0.021220459 0.0058316484 -0.013786211 -394.76287 0 744200 -394.76287 -394.76287 0.00027309559 -0.00073238113 0.00022733881 0.0013243291 -394.76287 0 744300 -394.76287 -394.76287 -8.0522333e-06 -1.2467725e-06 -9.8381442e-06 -1.3071783e-05 -394.76287 0 744400 -394.76287 -394.76287 5.4299737e-08 -8.7803217e-08 1.1251355e-07 1.3818888e-07 -394.76287 0 744500 -394.76287 -394.76287 5.6213794e-08 4.6726728e-08 6.3625839e-08 5.8288816e-08 -394.76287 0 744600 -394.76287 -394.76287 3.2927895e-09 1.7496498e-09 4.3383903e-09 3.7903284e-09 -394.76287 0 744614 -394.76287 -394.76287 3.2871413e-10 1.0477016e-09 1.7361386e-10 -2.3517312e-10 -394.76287 0 Loop time of 1.31677 on 1 procs for 876 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760466836 -394.762869838 -394.762869838 Force two-norm initial, final = 0.480186 1.62844e-12 Force max component initial, final = 0.462203 1.26051e-12 Final line search alpha, max atom move = 1 1.26051e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 86.54 Neigh | 0.043432 | 0.043432 | 0.043432 | 0.0 | 3.30 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 2.16 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.07 Other | | 0.1042 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 Neighbor list builds = 78 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 : 744614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744614 -394.80481 -394.80481 -174.47002 -32.451029 -48.876847 -442.08219 -394.80481 0 744700 -394.80792 -394.80792 10.120986 -15.991381 33.594742 12.759598 -394.80792 0 744800 -394.80795 -394.80795 -0.065099688 -0.58586284 0.51311923 -0.12255546 -394.80795 0 744900 -394.80795 -394.80795 -0.22173624 -0.12380653 -0.43505488 -0.1063473 -394.80795 0 745000 -394.80795 -394.80795 -0.011091889 -0.009846092 -0.0069326993 -0.016496877 -394.80795 0 745100 -394.80795 -394.80795 4.9607891e-05 -0.0001408068 -4.5190466e-05 0.00033482094 -394.80795 0 745200 -394.80795 -394.80795 2.8348003e-06 7.0557483e-06 6.4148937e-07 8.0716312e-07 -394.80795 0 745300 -394.80795 -394.80795 -3.0544041e-07 -3.4319827e-07 -2.9400685e-07 -2.7911612e-07 -394.80795 0 745400 -394.80795 -394.80795 -1.9234669e-09 -1.1097481e-09 -2.0402615e-09 -2.6203911e-09 -394.80795 0 745500 -394.80795 -394.80795 -6.6680861e-10 -7.6266527e-10 -2.7733994e-10 -9.6042062e-10 -394.80795 0 745521 -394.80795 -394.80795 -3.3718106e-09 -5.2422901e-09 -4.7032471e-09 -1.6989464e-10 -394.80795 0 Loop time of 1.29313 on 1 procs for 907 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804807016 -394.807948895 -394.807948895 Force two-norm initial, final = 0.553626 8.63536e-12 Force max component initial, final = 0.531894 6.30467e-12 Final line search alpha, max atom move = 1 6.30467e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 84.81 Neigh | 0.057553 | 0.057553 | 0.057553 | 0.0 | 4.45 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 2.25 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.07 Other | | 0.1086 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 78 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 : 745521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745521 -394.86201 -394.86201 -181.55003 -9.5946156 -59.983483 -475.072 -394.86201 0 745600 -394.86552 -394.86552 -2.1118618 -7.5679503 -0.46082403 1.693189 -394.86552 0 745700 -394.8656 -394.8656 -0.11436291 -0.016584742 0.053553666 -0.38005765 -394.8656 0 745800 -394.8656 -394.8656 -0.14385441 -0.19493004 0.056918482 -0.29355168 -394.8656 0 745900 -394.8656 -394.8656 -0.14823201 -0.10804741 -0.22443245 -0.11221616 -394.8656 0 746000 -394.8656 -394.8656 -0.025151963 -0.029606775 -0.051950614 0.0061014997 -394.8656 0 746100 -394.8656 -394.8656 -0.029265202 -0.047052069 0.0040636152 -0.044807153 -394.8656 0 746200 -394.8656 -394.8656 -0.02071993 -0.04001805 0.049668857 -0.071810597 -394.8656 0 746300 -394.8656 -394.8656 -3.0936852e-05 -0.0010270867 -0.0002879861 0.0012222622 -394.8656 0 746400 -394.8656 -394.8656 7.6471146e-06 3.2602134e-05 6.7746804e-06 -1.6435471e-05 -394.8656 0 746500 -394.8656 -394.8656 -8.0928428e-07 -9.2605613e-07 -5.3464142e-07 -9.6715529e-07 -394.8656 0 746600 -394.8656 -394.8656 -1.6409668e-08 1.2779343e-07 -8.6661993e-08 -9.0360443e-08 -394.8656 0 746696 -394.8656 -394.8656 1.6454891e-09 1.7127857e-09 9.420879e-10 2.2815936e-09 -394.8656 0 Loop time of 1.95143 on 1 procs for 1175 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.862013003 -394.865597579 -394.865597579 Force two-norm initial, final = 0.595015 4.01156e-12 Force max component initial, final = 0.571373 2.74438e-12 Final line search alpha, max atom move = 1 2.74438e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 86.51 Neigh | 0.097456 | 0.097456 | 0.097456 | 0.0 | 4.99 Comm | 0.048044 | 0.048044 | 0.048044 | 0.0 | 2.46 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.06 Other | | 0.1162 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 80 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 : 746696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746696 -394.93101 -394.93101 -169.78313 45.402806 -66.321712 -488.43048 -394.93101 0 746700 -394.93174 -394.93174 -653.96248 -845.32009 -645.91368 -470.65368 -394.93174 0 746800 -394.93485 -394.93485 -1.2188288 0.10123688 -1.1090681 -2.6486551 -394.93485 0 746900 -394.93487 -394.93487 0.007124001 0.0018669833 -0.030585456 0.050090475 -394.93487 0 747000 -394.93487 -394.93487 0.38869611 0.13325062 0.33655562 0.69628209 -394.93487 0 747100 -394.93487 -394.93487 0.31609736 -0.37871033 0.46552441 0.86147801 -394.93487 0 747200 -394.93487 -394.93487 -0.00023901805 -0.00027162294 -0.0020752009 0.0016297697 -394.93487 0 747300 -394.93487 -394.93487 -0.00026807522 -0.00022335151 -0.00044649064 -0.00013438351 -394.93487 0 747400 -394.93487 -394.93487 -3.3419433e-08 -2.0337927e-07 8.4951971e-07 -7.4639874e-07 -394.93487 0 747500 -394.93487 -394.93487 1.5164255e-08 6.0261759e-09 1.7663252e-08 2.1803337e-08 -394.93487 0 747590 -394.93487 -394.93487 -2.536902e-09 -4.130528e-09 -1.6974824e-09 -1.7826956e-09 -394.93487 0 Loop time of 1.32044 on 1 procs for 894 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.931006002 -394.934867647 -394.934867647 Force two-norm initial, final = 0.615663 5.85402e-12 Force max component initial, final = 0.58722 4.96336e-12 Final line search alpha, max atom move = 1 4.96336e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 88.41 Neigh | 0.024692 | 0.024692 | 0.024692 | 0.0 | 1.87 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 2.16 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.09862 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 747590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747590 -395.00942 -395.00942 -144.5268 141.84767 -73.074152 -502.35393 -395.00942 0 747600 -395.01233 -395.01233 -42.373553 -26.550037 -0.059356981 -100.51127 -395.01233 0 747700 -395.01361 -395.01361 0.15504741 0.26602023 -0.91392339 1.1130454 -395.01361 0 747800 -395.01362 -395.01362 0.25818202 0.90827127 -0.44507588 0.31135066 -395.01362 0 747900 -395.01362 -395.01362 -0.24332585 0.096734041 -0.65138095 -0.17533064 -395.01362 0 748000 -395.01362 -395.01362 -0.0019948792 -0.021751163 -0.030999503 0.046766029 -395.01362 0 748100 -395.01362 -395.01362 0.035643829 0.028039689 0.048130118 0.030761679 -395.01362 0 748200 -395.01362 -395.01362 -2.149574e-05 0.0002449225 0.00050436845 -0.00081377817 -395.01362 0 748225 -395.01362 -395.01362 0.00028537486 0.00048467372 -0.00030928865 0.00068073951 -395.01362 0 Loop time of 0.987899 on 1 procs for 635 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.009424656 -395.013620516 -395.013620516 Force two-norm initial, final = 0.655043 1.17424e-06 Force max component initial, final = 0.60375 8.1836e-07 Final line search alpha, max atom move = 1 8.1836e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84435 | 0.84435 | 0.84435 | 0.0 | 85.47 Neigh | 0.042985 | 0.042985 | 0.042985 | 0.0 | 4.35 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 2.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.0771 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 80 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 : 748225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748225 -395.09231 -395.09231 -99.516978 205.68878 -59.678573 -444.56114 -395.09231 0 748300 -395.09532 -395.09532 -18.43777 -24.428122 -20.321792 -10.563397 -395.09532 0 748400 -395.09534 -395.09534 -0.20167879 0.31693107 -0.33641355 -0.58555387 -395.09534 0 748500 -395.09534 -395.09534 -0.27061371 -0.11009283 -0.32179096 -0.37995736 -395.09534 0 748600 -395.09534 -395.09534 -0.034449386 0.53912137 0.3535139 -0.99598343 -395.09534 0 748700 -395.09534 -395.09534 0.01292834 0.0080487888 -0.021884434 0.052620666 -395.09534 0 748738 -395.09534 -395.09534 -0.0031260931 -0.0011796126 -0.084172217 0.07597355 -395.09534 0 Loop time of 0.723068 on 1 procs for 513 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092309866 -395.095344488 -395.095344488 Force two-norm initial, final = 0.611656 0.00014359 Force max component initial, final = 0.534137 0.000101125 Final line search alpha, max atom move = 1 0.000101125 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6092 | 0.6092 | 0.6092 | 0.0 | 84.25 Neigh | 0.025723 | 0.025723 | 0.025723 | 0.0 | 3.56 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 2.32 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.07079 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 52 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 : 748738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748738 -395.1699 -395.1699 -118.46402 71.740208 -36.398883 -390.7334 -395.1699 0 748800 -395.17201 -395.17201 3.483596 -1.1476841 5.0759057 6.5225665 -395.17201 0 748900 -395.17208 -395.17208 -0.19512704 -0.32662644 -0.3172231 0.058468412 -395.17208 0 749000 -395.17209 -395.17209 0.31478899 -0.28044554 0.59568395 0.62912856 -395.17209 0 749100 -395.17209 -395.17209 -0.0027876472 0.079781926 -0.02063036 -0.067514508 -395.17209 0 749200 -395.17209 -395.17209 0.011007103 0.023449375 -0.015217875 0.024789808 -395.17209 0 749214 -395.17209 -395.17209 0.0024146185 0.010521476 -0.02531321 0.02203559 -395.17209 0 Loop time of 0.736262 on 1 procs for 476 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169900626 -395.172090353 -395.172090353 Force two-norm initial, final = 0.497218 4.2573e-05 Force max component initial, final = 0.469385 3.04036e-05 Final line search alpha, max atom move = 1 3.04036e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58529 | 0.58529 | 0.58529 | 0.0 | 79.49 Neigh | 0.062969 | 0.062969 | 0.062969 | 0.0 | 8.55 Comm | 0.018246 | 0.018246 | 0.018246 | 0.0 | 2.48 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.06922 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 122 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 : 749214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749214 -395.23823 -395.23823 -187.99192 -139.09084 -23.791206 -401.09371 -395.23823 0 749300 -395.24055 -395.24055 3.1451903 2.7145583 3.4788065 3.2422062 -395.24055 0 749400 -395.24057 -395.24057 -0.79235517 -0.99595524 -0.057666458 -1.3234438 -395.24057 0 749500 -395.24057 -395.24057 -0.23893233 -0.20248563 -0.12551905 -0.38879231 -395.24057 0 749600 -395.24058 -395.24058 0.40642298 -0.20992949 0.39803744 1.031161 -395.24058 0 749700 -395.24058 -395.24058 -0.016708911 0.0040831335 -0.18433759 0.13012773 -395.24058 0 749800 -395.24058 -395.24058 0.011497086 0.064827618 0.012575962 -0.042912323 -395.24058 0 749900 -395.24058 -395.24058 0.00023305443 6.3929327e-06 0.0025404543 -0.0018476839 -395.24058 0 750000 -395.24058 -395.24058 -8.7906543e-05 -0.00026138883 2.6208676e-05 -2.853948e-05 -395.24058 0 750100 -395.24058 -395.24058 -2.5707256e-07 -4.3494416e-07 -2.3329579e-07 -1.0297773e-07 -395.24058 0 750200 -395.24058 -395.24058 3.6372635e-08 3.3985819e-08 3.6050891e-08 3.9081194e-08 -395.24058 0 750300 -395.24058 -395.24058 -4.255555e-09 -8.5630201e-09 4.00314e-09 -8.206785e-09 -395.24058 0 750312 -395.24058 -395.24058 -2.424396e-09 -3.5673137e-09 -1.7453517e-09 -1.9605227e-09 -395.24058 0 Loop time of 1.47773 on 1 procs for 1098 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238229389 -395.240575238 -395.240575238 Force two-norm initial, final = 0.52827 5.69715e-12 Force max component initial, final = 0.481751 4.28369e-12 Final line search alpha, max atom move = 1 4.28369e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 87.07 Neigh | 0.02605 | 0.02605 | 0.02605 | 0.0 | 1.76 Comm | 0.064452 | 0.064452 | 0.064452 | 0.0 | 4.36 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.07 Other | | 0.09933 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 58 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 : 750312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750312 -395.29737 -395.29737 -234.19819 -279.15991 -11.315753 -412.1189 -395.29737 0 750400 -395.29996 -395.29996 -4.0392981 -2.492425 -4.3150686 -5.3104006 -395.29996 0 750500 -395.29999 -395.29999 0.54488703 0.68160292 0.6133608 0.33969736 -395.29999 0 750600 -395.29999 -395.29999 -0.6665508 -0.62249455 -0.62074311 -0.75641476 -395.29999 0 750700 -395.29999 -395.29999 0.00090244016 0.039423589 -0.074526283 0.037810014 -395.29999 0 750800 -395.29999 -395.29999 0.0017827825 0.010741802 0.0044526007 -0.0098460553 -395.29999 0 750900 -395.29999 -395.29999 -0.00035667447 -0.00010852556 -0.00010165696 -0.00085984088 -395.29999 0 751000 -395.29999 -395.29999 -0.00062436338 -0.00037373789 -0.0011159687 -0.00038338353 -395.29999 0 751100 -395.29999 -395.29999 -4.0759036e-08 9.2812404e-07 -1.3921752e-06 3.4177403e-07 -395.29999 0 751200 -395.29999 -395.29999 -5.6416326e-09 -3.5458242e-09 -6.6445747e-09 -6.7344988e-09 -395.29999 0 751300 -395.29999 -395.29999 1.9978731e-09 6.9993816e-09 1.448648e-10 -1.1506271e-09 -395.29999 0 751334 -395.29999 -395.29999 2.9036669e-09 3.3026593e-09 3.8720848e-09 1.5362565e-09 -395.29999 0 Loop time of 1.51314 on 1 procs for 1022 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.297365888 -395.299986551 -395.299986551 Force two-norm initial, final = 0.613259 6.50444e-12 Force max component initial, final = 0.494863 4.64692e-12 Final line search alpha, max atom move = 1 4.64692e-12 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 87.58 Neigh | 0.037127 | 0.037127 | 0.037127 | 0.0 | 2.45 Comm | 0.032726 | 0.032726 | 0.032726 | 0.0 | 2.16 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.07 Other | | 0.1168 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 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 : 751334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751334 -395.34668 -395.34668 -228.99818 -326.03564 6.8585455 -367.81744 -395.34668 0 751400 -395.3486 -395.3486 -20.406931 -31.049518 -4.8166157 -25.354659 -395.3486 0 751500 -395.34867 -395.34867 0.40427812 -0.11770021 0.2978807 1.0326539 -395.34867 0 751600 -395.34868 -395.34868 0.036198971 0.98643325 -0.3680964 -0.50973994 -395.34868 0 751700 -395.34868 -395.34868 -0.030548323 -0.075232032 0.022127269 -0.038540205 -395.34868 0 751800 -395.34868 -395.34868 0.012674074 0.0074565039 0.014032586 0.016533132 -395.34868 0 751900 -395.34868 -395.34868 0.00035345641 0.00030039465 0.0032637349 -0.0025037603 -395.34868 0 752000 -395.34868 -395.34868 7.953252e-06 2.2630588e-05 7.4568894e-07 4.8347891e-07 -395.34868 0 752100 -395.34868 -395.34868 -3.8094185e-07 1.3491491e-06 4.3418298e-07 -2.9261576e-06 -395.34868 0 752158 -395.34868 -395.34868 1.9365162e-09 4.8545894e-09 -2.8204257e-09 3.775385e-09 -395.34868 0 Loop time of 1.23927 on 1 procs for 824 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.346679958 -395.348675282 -395.348675282 Force two-norm initial, final = 0.601694 1.83463e-11 Force max component initial, final = 0.441517 5.82706e-12 Final line search alpha, max atom move = 1 5.82706e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 86.49 Neigh | 0.041475 | 0.041475 | 0.041475 | 0.0 | 3.35 Comm | 0.035217 | 0.035217 | 0.035217 | 0.0 | 2.84 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.08978 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23999 ave 23999 max 23999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23999 Ave neighs/atom = 206.888 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 : 752158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752158 -395.38048 -395.38048 -156.74108 -305.36891 46.627657 -211.48198 -395.38048 0 752200 -395.38105 -395.38105 -1.0178315 -4.5659859 1.3402395 0.17225201 -395.38105 0 752300 -395.38107 -395.38107 -0.20915258 -0.26272637 0.099769772 -0.46450116 -395.38107 0 752400 -395.38107 -395.38107 0.32449368 0.51682766 0.42974855 0.026904819 -395.38107 0 752500 -395.38107 -395.38107 0.11505984 0.1656964 0.16021652 0.019266605 -395.38107 0 752600 -395.38107 -395.38107 -0.25244649 -0.092608047 -0.16005753 -0.5046739 -395.38107 0 752700 -395.38107 -395.38107 -0.18061201 -0.24798364 -0.28617767 -0.0076747181 -395.38107 0 752800 -395.38107 -395.38107 -0.049371045 -0.064677104 -0.076634912 -0.006801119 -395.38107 0 752900 -395.38107 -395.38107 -1.4519873e-07 -0.0012348108 -0.002158677 0.0033930522 -395.38107 0 753000 -395.38107 -395.38107 1.748089e-07 -3.027236e-05 6.6650292e-05 -3.5853506e-05 -395.38107 0 753100 -395.38107 -395.38107 4.0230945e-06 3.4230468e-06 4.3900145e-06 4.2562221e-06 -395.38107 0 753200 -395.38107 -395.38107 -1.2232151e-07 -9.4430142e-08 -1.2685512e-07 -1.4567927e-07 -395.38107 0 753300 -395.38107 -395.38107 2.6806068e-08 3.9053374e-08 1.5757126e-09 3.9789117e-08 -395.38107 0 753400 -395.38107 -395.38107 -5.4171028e-10 -1.9318805e-09 6.7321955e-10 -3.6646987e-10 -395.38107 0 753500 -395.38107 -395.38107 6.1021454e-10 7.2835574e-10 4.0717481e-10 6.9511307e-10 -395.38107 0 753504 -395.38107 -395.38107 -2.806591e-10 2.8843343e-10 -6.4703844e-10 -4.8337228e-10 -395.38107 0 Loop time of 1.97857 on 1 procs for 1346 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.380476125 -395.381074091 -395.381074091 Force two-norm initial, final = 0.453499 1.23451e-12 Force max component initial, final = 0.36644 7.76082e-13 Final line search alpha, max atom move = 1 7.76082e-13 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.761 | 1.761 | 1.761 | 0.0 | 89.00 Neigh | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.99 Comm | 0.041438 | 0.041438 | 0.041438 | 0.0 | 2.09 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.07 Other | | 0.1549 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 753504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753504 -395.39272 -395.39272 -24.407024 -166.54403 93.386418 -0.063454769 -395.39272 0 753600 -395.39281 -395.39281 0.42312243 0.22755159 0.54522944 0.49658626 -395.39281 0 753700 -395.39281 -395.39281 0.88627221 1.2427868 0.76841887 0.64761097 -395.39281 0 753800 -395.39281 -395.39281 0.42506082 0.39743714 0.44698979 0.43075554 -395.39281 0 753900 -395.39281 -395.39281 0.15703331 0.13298382 0.19323165 0.14488447 -395.39281 0 754000 -395.39281 -395.39281 -0.003005449 -0.009026137 0.0070668292 -0.0070570391 -395.39281 0 754100 -395.39281 -395.39281 -0.0042483772 -0.0048293379 -0.0034577641 -0.0044580297 -395.39281 0 754200 -395.39281 -395.39281 -7.4271757e-06 -4.596454e-06 -2.1287773e-05 3.6026995e-06 -395.39281 0 754300 -395.39281 -395.39281 -3.3767025e-08 -3.5473774e-08 -3.4280837e-08 -3.1546463e-08 -395.39281 0 754362 -395.39281 -395.39281 2.1511563e-09 3.8627062e-09 -1.7461774e-10 2.7653805e-09 -395.39281 0 Loop time of 1.17791 on 1 procs for 858 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392715771 -395.392814578 -395.392814578 Force two-norm initial, final = 0.230503 8.68918e-12 Force max component initial, final = 0.199812 4.63528e-12 Final line search alpha, max atom move = 1 4.63528e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0623 | 1.0623 | 1.0623 | 0.0 | 90.18 Neigh | 0.0048769 | 0.0048769 | 0.0048769 | 0.0 | 0.41 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 2.11 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.08493 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 754362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754362 -395.38317 -395.38317 102.20544 1.8063723 135.19872 169.61123 -395.38317 0 754400 -395.38361 -395.38361 -1.1211826 -0.79659914 -1.2311919 -1.3357567 -395.38361 0 754500 -395.38363 -395.38363 -0.10533762 -0.065972565 0.37538623 -0.62542652 -395.38363 0 754600 -395.38363 -395.38363 0.062239959 0.088973581 0.13323979 -0.035493493 -395.38363 0 754700 -395.38363 -395.38363 0.084794805 0.20209944 0.083014859 -0.030729887 -395.38363 0 754800 -395.38363 -395.38363 0.0013960397 0.00066781681 -0.0030595744 0.0065798768 -395.38363 0 754900 -395.38363 -395.38363 8.1046236e-05 0.00013319247 -0.00011074519 0.00022069142 -395.38363 0 755000 -395.38363 -395.38363 7.7953033e-08 2.712657e-07 7.6583329e-08 -1.1398993e-07 -395.38363 0 755100 -395.38363 -395.38363 8.5925506e-09 2.8071159e-08 1.2127632e-08 -1.4421139e-08 -395.38363 0 755172 -395.38363 -395.38363 -5.9568575e-10 2.9855215e-10 -4.4246416e-10 -1.6431452e-09 -395.38363 0 Loop time of 1.20149 on 1 procs for 810 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.383174261 -395.383627244 -395.383627244 Force two-norm initial, final = 0.269174 3.7342e-12 Force max component initial, final = 0.203485 1.9713e-12 Final line search alpha, max atom move = 1 1.9713e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0331 | 1.0331 | 1.0331 | 0.0 | 85.99 Neigh | 0.021118 | 0.021118 | 0.021118 | 0.0 | 1.76 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.19 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.07 Other | | 0.12 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755172 -395.35342 -395.35342 160.26375 79.269408 149.50161 252.02022 -395.35342 0 755200 -395.35412 -395.35412 2.4771451 -25.176005 37.701582 -5.0941417 -395.35412 0 755300 -395.35417 -395.35417 -16.92005 -21.819125 -13.376629 -15.564396 -395.35417 0 755400 -395.35417 -395.35417 -0.0074373741 -0.017171337 -0.034553819 0.029413033 -395.35417 0 755500 -395.35417 -395.35417 0.013716695 0.021026585 -0.00052579519 0.020649295 -395.35417 0 755600 -395.35417 -395.35417 -3.0371817e-07 -2.6959828e-07 -3.4202029e-07 -2.9953594e-07 -395.35417 0 755700 -395.35417 -395.35417 -6.120309e-09 6.8137448e-09 -6.5710615e-09 -1.860361e-08 -395.35417 0 755761 -395.35417 -395.35417 5.5575844e-09 4.1755276e-09 4.4644799e-09 8.0327457e-09 -395.35417 0 Loop time of 0.962779 on 1 procs for 589 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.353421095 -395.354170922 -395.354170922 Force two-norm initial, final = 0.374412 2.36255e-11 Force max component initial, final = 0.302385 9.63829e-12 Final line search alpha, max atom move = 1 9.63829e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76962 | 0.76962 | 0.76962 | 0.0 | 79.94 Neigh | 0.078524 | 0.078524 | 0.078524 | 0.0 | 8.16 Comm | 0.035567 | 0.035567 | 0.035567 | 0.0 | 3.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.07834 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 Neighbor list builds = 58 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 : 755761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755761 -395.30639 -395.30639 188.64062 107.75584 142.75623 315.40979 -395.30639 0 755800 -395.3074 -395.3074 44.783012 14.340673 43.066089 76.942274 -395.3074 0 755900 -395.30746 -395.30746 -0.37889411 -0.11120571 -0.75090468 -0.27457195 -395.30746 0 756000 -395.30746 -395.30746 -0.30317402 -0.26343455 -0.2712808 -0.3748067 -395.30746 0 756100 -395.30746 -395.30746 0.01130227 -0.074777344 0.09844954 0.010234615 -395.30746 0 756200 -395.30746 -395.30746 -0.00035693948 -0.0065633766 0.029313798 -0.02382124 -395.30746 0 756300 -395.30746 -395.30746 0.0097129648 0.01016108 0.0050907219 0.013887093 -395.30746 0 756400 -395.30746 -395.30746 -0.0020431274 -0.0019465255 -0.0026488845 -0.0015339722 -395.30746 0 756500 -395.30746 -395.30746 6.4227497e-05 -0.00015701667 -0.0002447014 0.00059440056 -395.30746 0 756600 -395.30746 -395.30746 -2.2010621e-07 7.398562e-09 -2.9297886e-07 -3.7473834e-07 -395.30746 0 756700 -395.30746 -395.30746 2.2939297e-07 1.2748904e-07 2.3242775e-07 3.2826212e-07 -395.30746 0 756800 -395.30746 -395.30746 5.978195e-09 8.2660755e-09 4.844976e-09 4.8235335e-09 -395.30746 0 756900 -395.30746 -395.30746 -7.1805896e-09 -1.2103095e-08 -1.6261524e-08 6.8228505e-09 -395.30746 0 757000 -395.30746 -395.30746 9.8225962e-10 7.2741328e-10 1.6553646e-09 5.6400096e-10 -395.30746 0 757100 -395.30746 -395.30746 1.9757057e-09 1.9261205e-09 1.5649689e-09 2.4360278e-09 -395.30746 0 757130 -395.30746 -395.30746 5.0663364e-10 4.6077982e-10 6.5370235e-10 4.0541876e-10 -395.30746 0 Loop time of 2.00997 on 1 procs for 1369 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.306391013 -395.30746423 -395.30746423 Force two-norm initial, final = 0.446184 1.29211e-12 Force max component initial, final = 0.37851 7.84638e-13 Final line search alpha, max atom move = 1 7.84638e-13 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7515 | 1.7515 | 1.7515 | 0.0 | 87.14 Neigh | 0.039727 | 0.039727 | 0.039727 | 0.0 | 1.98 Comm | 0.053576 | 0.053576 | 0.053576 | 0.0 | 2.67 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.07 Other | | 0.1634 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 72 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 : 757130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757130 -395.25023 -395.25023 226.86075 150.24519 125.52186 404.8152 -395.25023 0 757200 -395.25206 -395.25206 -32.852232 -32.113025 -14.304191 -52.139481 -395.25206 0 757300 -395.25209 -395.25209 -2.2651606 -1.9972835 -3.1046947 -1.6935037 -395.25209 0 757400 -395.25209 -395.25209 0.11228916 0.058497028 0.23458168 0.043788787 -395.25209 0 757500 -395.25209 -395.25209 0.087151332 0.0898708 0.08390391 0.087679286 -395.25209 0 757600 -395.25209 -395.25209 0.011906416 0.012531131 0.012401992 0.010786125 -395.25209 0 757700 -395.25209 -395.25209 -3.3642204e-06 1.1735275e-05 -1.5800081e-05 -6.0278554e-06 -395.25209 0 757775 -395.25209 -395.25209 2.2239918e-07 2.7868539e-07 2.0560531e-07 1.8290685e-07 -395.25209 0 Loop time of 1.0817 on 1 procs for 645 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.250228993 -395.252092955 -395.252092955 Force two-norm initial, final = 0.553788 7.90613e-10 Force max component initial, final = 0.485907 3.34582e-10 Final line search alpha, max atom move = 1 3.34582e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91737 | 0.91737 | 0.91737 | 0.0 | 84.81 Neigh | 0.066255 | 0.066255 | 0.066255 | 0.0 | 6.13 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 2.07 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.07493 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 96 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 : 757775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757775 -395.19612 -395.19612 202.92397 132.4989 96.562039 379.71096 -395.19612 0 757800 -395.1976 -395.1976 -13.900684 -6.5863951 -14.786111 -20.329547 -395.1976 0 757900 -395.19772 -395.19772 1.6466339 2.9876667 2.0905189 -0.13828369 -395.19772 0 758000 -395.19772 -395.19772 0.65257612 0.92650605 0.061534809 0.96968749 -395.19772 0 758100 -395.19772 -395.19772 0.75131635 0.76876978 1.2940687 0.19111056 -395.19772 0 758200 -395.19772 -395.19772 -0.39053221 -0.43348482 -0.221499 -0.51661279 -395.19772 0 758300 -395.19772 -395.19772 -0.15582935 -0.19194422 -0.26853693 -0.0070068998 -395.19772 0 758400 -395.19772 -395.19772 -0.081187388 -0.052614049 -0.0011222701 -0.18982584 -395.19772 0 758500 -395.19772 -395.19772 0.04806298 0.046690544 0.06177585 0.035722547 -395.19772 0 758600 -395.19772 -395.19772 -1.8012223e-05 -6.0262863e-05 -2.5063873e-05 3.1290066e-05 -395.19772 0 758700 -395.19772 -395.19772 6.1141605e-06 6.0947111e-06 7.8526511e-06 4.3951192e-06 -395.19772 0 758759 -395.19772 -395.19772 -4.3479497e-08 -8.6361497e-08 -3.4029138e-08 -1.0047855e-08 -395.19772 0 Loop time of 1.38522 on 1 procs for 984 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196121092 -395.197722594 -395.197722594 Force two-norm initial, final = 0.509441 1.12961e-10 Force max component initial, final = 0.455903 1.03709e-10 Final line search alpha, max atom move = 1 1.03709e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 82.96 Neigh | 0.07285 | 0.07285 | 0.07285 | 0.0 | 5.26 Comm | 0.033413 | 0.033413 | 0.033413 | 0.0 | 2.41 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.07 Other | | 0.1286 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 76 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 : 758759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758759 -395.14642 -395.14642 125.32152 49.239043 64.288109 262.43741 -395.14642 0 758800 -395.14706 -395.14706 -14.441546 -12.677132 -19.57875 -11.068755 -395.14706 0 758900 -395.14711 -395.14711 0.21418291 -0.54882946 0.26112251 0.93025567 -395.14711 0 759000 -395.14711 -395.14711 0.1618909 0.31075686 0.10121026 0.073705576 -395.14711 0 759100 -395.14711 -395.14711 0.15418806 0.088460186 0.40281982 -0.028715836 -395.14711 0 759200 -395.14711 -395.14711 0.0026749576 0.0064725063 0.0070789284 -0.005526562 -395.14711 0 759300 -395.14711 -395.14711 0.00088273186 0.0011113373 0.0012497927 0.00028706559 -395.14711 0 759400 -395.14711 -395.14711 6.3257197e-07 -8.8262029e-06 -2.4087902e-06 1.3132709e-05 -395.14711 0 759500 -395.14711 -395.14711 1.0799742e-07 5.8478641e-08 1.5700973e-07 1.0850389e-07 -395.14711 0 759600 -395.14711 -395.14711 5.718116e-09 6.692858e-09 6.5144769e-09 3.9470131e-09 -395.14711 0 759620 -395.14711 -395.14711 1.0157559e-09 2.3839777e-09 2.1881632e-09 -1.5248731e-09 -395.14711 0 Loop time of 1.47906 on 1 procs for 861 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146421977 -395.147106326 -395.147106326 Force two-norm initial, final = 0.337382 4.6461e-12 Force max component initial, final = 0.315179 2.86353e-12 Final line search alpha, max atom move = 1 2.86353e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 88.91 Neigh | 0.025077 | 0.025077 | 0.025077 | 0.0 | 1.70 Comm | 0.027547 | 0.027547 | 0.027547 | 0.0 | 1.86 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1103 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 46 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 : 759620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759620 -395.10293 -395.10293 83.086258 7.9956098 42.07786 199.1853 -395.10293 0 759700 -395.10327 -395.10327 1.7697496 0.86694436 2.7492304 1.6930739 -395.10327 0 759800 -395.10327 -395.10327 -0.12758246 -0.11975674 -0.11039891 -0.15259174 -395.10327 0 759900 -395.10327 -395.10327 -0.017156657 -0.0038448868 -0.027029583 -0.0205955 -395.10327 0 760000 -395.10327 -395.10327 0.0019000676 0.013309049 0.047337928 -0.054946775 -395.10327 0 760100 -395.10327 -395.10327 -0.0014652605 -0.0012847052 -0.0015877875 -0.0015232888 -395.10327 0 760200 -395.10327 -395.10327 3.1282403e-05 2.9164582e-05 3.1296726e-05 3.3385902e-05 -395.10327 0 760300 -395.10327 -395.10327 2.7433813e-08 2.3861817e-08 4.3170055e-08 1.5269566e-08 -395.10327 0 760384 -395.10327 -395.10327 2.75909e-09 3.2226431e-09 -3.2387101e-09 8.2933369e-09 -395.10327 0 Loop time of 0.932621 on 1 procs for 764 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102930759 -395.103272459 -395.103272459 Force two-norm initial, final = 0.248977 1.2303e-11 Force max component initial, final = 0.239255 9.96102e-12 Final line search alpha, max atom move = 1 9.96102e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7951 | 0.7951 | 0.7951 | 0.0 | 85.25 Neigh | 0.038781 | 0.038781 | 0.038781 | 0.0 | 4.16 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 2.66 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.08 Other | | 0.07297 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 46 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 : 760384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760384 -395.06979 -395.06979 63.969559 -1.1903859 29.625498 163.47356 -395.06979 0 760400 -395.06994 -395.06994 -62.194793 -97.678743 -60.184693 -28.720942 -395.06994 0 760500 -395.06999 -395.06999 -1.3077334 -1.3063208 -0.95793103 -1.6589484 -395.06999 0 760600 -395.06999 -395.06999 -0.27942374 -0.17307461 0.028354453 -0.69355107 -395.06999 0 760700 -395.06999 -395.06999 -0.28434504 -0.34277944 -0.27713715 -0.23311852 -395.06999 0 760800 -395.06999 -395.06999 0.00090624126 0.0081437318 -0.0065448929 0.0011198848 -395.06999 0 760900 -395.06999 -395.06999 2.2525599e-08 -5.17133e-07 -4.680323e-07 1.0527421e-06 -395.06999 0 761000 -395.06999 -395.06999 -5.7172619e-08 -4.9485087e-08 -5.6466025e-08 -6.5566746e-08 -395.06999 0 761051 -395.06999 -395.06999 -2.7144839e-09 -3.1108792e-09 -4.1714144e-09 -8.6115818e-10 -395.06999 0 Loop time of 1.41333 on 1 procs for 667 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069793388 -395.069986479 -395.069986479 Force two-norm initial, final = 0.201807 6.61739e-12 Force max component initial, final = 0.196382 5.01181e-12 Final line search alpha, max atom move = 1 5.01181e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 89.58 Neigh | 0.019734 | 0.019734 | 0.019734 | 0.0 | 1.40 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 1.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.1049 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 36 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 : 761051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761051 -395.04989 -395.04989 45.357176 -2.9938381 10.924858 128.14051 -395.04989 0 761100 -395.04998 -395.04998 1.2511944 -2.8869953 -1.5678107 8.2083892 -395.04998 0 761200 -395.04999 -395.04999 0.91311319 1.2414814 1.2256275 0.27223061 -395.04999 0 761300 -395.04999 -395.04999 0.55789577 0.035218535 1.5834619 0.05500687 -395.04999 0 761400 -395.04999 -395.04999 0.4843005 0.79694562 0.26412515 0.39183074 -395.04999 0 761500 -395.04999 -395.04999 0.0026097784 0.0039829528 0.0047252638 -0.00087888144 -395.04999 0 761600 -395.04999 -395.04999 0.00036468489 0.00042591991 0.00039621067 0.00027192409 -395.04999 0 761700 -395.04999 -395.04999 9.9493771e-06 1.3050565e-05 1.5495657e-05 1.3019087e-06 -395.04999 0 761765 -395.04999 -395.04999 -9.7249448e-08 -2.3556863e-07 2.6461004e-08 -8.2640718e-08 -395.04999 0 Loop time of 1.62521 on 1 procs for 714 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049893359 -395.049987719 -395.049987719 Force two-norm initial, final = 0.155421 3.03856e-10 Force max component initial, final = 0.15395 2.83043e-10 Final line search alpha, max atom move = 1 2.83043e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 83.72 Neigh | 0.067489 | 0.067489 | 0.067489 | 0.0 | 4.15 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 1.42 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.014977 | 0.014977 | 0.014977 | 0.0 | 0.92 Other | | 0.1588 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 40 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 : 761765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761765 -395.04447 -395.04447 24.858051 -4.8192505 -5.807065 85.200469 -395.04447 0 761800 -395.0445 -395.0445 1.0500264 0.30870484 1.5101315 1.3312428 -395.0445 0 761900 -395.04451 -395.04451 0.4913157 -0.094984981 0.16140383 1.4075282 -395.04451 0 762000 -395.04451 -395.04451 0.55415432 0.032353521 0.22972253 1.4003869 -395.04451 0 762100 -395.04451 -395.04451 0.45359874 0.70258576 -0.086956034 0.74516648 -395.04451 0 762200 -395.04451 -395.04451 -0.029017216 -0.0027654266 -0.45864396 0.37435774 -395.04451 0 762300 -395.04451 -395.04451 0.017392978 0.021299176 0.015143366 0.015736391 -395.04451 0 762400 -395.04451 -395.04451 -1.9367727e-05 9.205699e-05 0.00013509412 -0.00028525429 -395.04451 0 762500 -395.04451 -395.04451 0.00024850921 0.00021236529 0.00026643939 0.00026672296 -395.04451 0 762600 -395.04451 -395.04451 -7.3737328e-11 7.2759586e-10 1.4554285e-09 -2.4042364e-09 -395.04451 0 762700 -395.04451 -395.04451 -5.9201295e-09 -2.4132803e-09 3.7034565e-09 -1.9050565e-08 -395.04451 0 762742 -395.04451 -395.04451 1.7806278e-09 3.1078133e-09 1.8362852e-09 3.9778499e-10 -395.04451 0 Loop time of 1.46192 on 1 procs for 977 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044467749 -395.044511592 -395.044511592 Force two-norm initial, final = 0.103832 4.48498e-12 Force max component initial, final = 0.102368 3.73427e-12 Final line search alpha, max atom move = 1 3.73427e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 87.04 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 0.84 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 3.04 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.011782 | 0.011782 | 0.011782 | 0.0 | 0.81 Other | | 0.1208 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762742 -395.05287 -395.05287 -6.286788 -20.81129 -20.056313 22.007239 -395.05287 0 762800 -395.05294 -395.05294 0.48530184 0.13080866 1.1058857 0.21921113 -395.05294 0 762900 -395.05294 -395.05294 0.38333386 0.61077863 0.82910331 -0.28988036 -395.05294 0 763000 -395.05294 -395.05294 -0.014018153 -0.070370274 0.037939047 -0.0096232328 -395.05294 0 763100 -395.05294 -395.05294 -0.036668786 -0.017470893 -0.045301073 -0.047234392 -395.05294 0 763126 -395.05294 -395.05294 -0.019828399 0.021797356 -0.079780715 -0.0015018386 -395.05294 0 Loop time of 0.608808 on 1 procs for 384 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.052865205 -395.052937215 -395.052937215 Force two-norm initial, final = 0.0525008 0.000111553 Force max component initial, final = 0.0264426 9.58593e-05 Final line search alpha, max atom move = 1 9.58593e-05 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51924 | 0.51924 | 0.51924 | 0.0 | 85.29 Neigh | 0.035736 | 0.035736 | 0.035736 | 0.0 | 5.87 Comm | 0.013376 | 0.013376 | 0.013376 | 0.0 | 2.20 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.07 Other | | 0.03994 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 22 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 : 763126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763126 -395.07241 -395.07241 -64.956409 -69.819684 -49.602781 -75.446761 -395.07241 0 763200 -395.07272 -395.07272 -2.2333135 -3.6488287 -0.72991694 -2.3211948 -395.07272 0 763300 -395.07272 -395.07272 0.7160192 0.39226297 2.0527624 -0.29696781 -395.07272 0 763400 -395.07272 -395.07272 1.1491282 2.3511368 -0.47036196 1.5666096 -395.07272 0 763500 -395.07273 -395.07273 -0.6246243 0.096033742 -1.2619789 -0.70792775 -395.07273 0 763600 -395.07273 -395.07273 0.028954047 -0.025308221 0.079266141 0.032904221 -395.07273 0 763700 -395.07273 -395.07273 -0.032454699 -0.037462973 -0.0319757 -0.027925424 -395.07273 0 763800 -395.07273 -395.07273 0.013881683 0.017818732 0.015643112 0.0081832044 -395.07273 0 763900 -395.07273 -395.07273 -7.5037846e-06 -0.00019103318 -0.00024406479 0.00041258661 -395.07273 0 764000 -395.07273 -395.07273 -4.8091649e-08 3.1218984e-08 -1.9905979e-07 2.3565855e-08 -395.07273 0 764100 -395.07273 -395.07273 -6.1732821e-08 -7.6647866e-08 -5.0147084e-08 -5.8403511e-08 -395.07273 0 764181 -395.07273 -395.07273 -3.5966089e-09 -2.519088e-09 -5.1568543e-09 -3.1138843e-09 -395.07273 0 Loop time of 1.6295 on 1 procs for 1055 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072413681 -395.072725438 -395.072725438 Force two-norm initial, final = 0.147417 7.89935e-12 Force max component initial, final = 0.0906506 6.1952e-12 Final line search alpha, max atom move = 1 6.1952e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 85.14 Neigh | 0.051788 | 0.051788 | 0.051788 | 0.0 | 3.18 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 2.41 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.07 Other | | 0.1497 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 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 : 764181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764181 -395.10007 -395.10007 -149.77814 -148.04106 -90.052159 -211.24121 -395.10007 0 764200 -395.10104 -395.10104 -20.222088 3.1905763 -31.595121 -32.26172 -395.10104 0 764300 -395.10118 -395.10118 0.68616276 0.99674614 0.4537833 0.60795883 -395.10118 0 764400 -395.10119 -395.10119 0.159701 -0.16221944 0.27275572 0.36856673 -395.10119 0 764500 -395.10119 -395.10119 0.32523246 0.34411708 0.1801567 0.4514236 -395.10119 0 764600 -395.10119 -395.10119 0.22604714 0.16424266 0.27478956 0.23910919 -395.10119 0 764700 -395.10119 -395.10119 0.019219871 0.014257453 0.020005385 0.023396774 -395.10119 0 764785 -395.10119 -395.10119 -0.00079782421 -0.00053698042 0.00095954871 -0.0028160409 -395.10119 0 Loop time of 1.01346 on 1 procs for 604 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100067499 -395.101190118 -395.101190118 Force two-norm initial, final = 0.340972 4.49993e-06 Force max component initial, final = 0.25378 3.38289e-06 Final line search alpha, max atom move = 1 3.38289e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88157 | 0.88157 | 0.88157 | 0.0 | 86.99 Neigh | 0.036333 | 0.036333 | 0.036333 | 0.0 | 3.58 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 2.11 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.07 Other | | 0.07334 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 764785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764785 -395.13466 -395.13466 -212.44089 -190.04146 -129.67724 -317.60396 -395.13466 0 764800 -395.13627 -395.13627 -89.856818 -48.312939 -136.04637 -85.211142 -395.13627 0 764900 -395.13652 -395.13652 -1.3638421 -1.2102206 -1.2851001 -1.5962056 -395.13652 0 765000 -395.13652 -395.13652 -0.069735644 -0.074065446 -0.075438157 -0.059703328 -395.13652 0 765100 -395.13652 -395.13652 -0.094443641 -0.072339208 -0.0093358056 -0.20165591 -395.13652 0 765200 -395.13652 -395.13652 0.00030337866 0.00038542645 0.0004106474 0.00011406214 -395.13652 0 765300 -395.13652 -395.13652 -8.2502762e-06 -1.3340691e-05 6.8931102e-07 -1.2099449e-05 -395.13652 0 765400 -395.13652 -395.13652 -9.4705398e-08 -9.3530677e-08 -9.9002156e-08 -9.1583361e-08 -395.13652 0 765500 -395.13652 -395.13652 -6.284738e-09 -9.1560871e-09 -8.7097756e-10 -8.8271495e-09 -395.13652 0 765530 -395.13652 -395.13652 -2.9464154e-09 -7.3034134e-10 -5.3015231e-09 -2.8073816e-09 -395.13652 0 Loop time of 1.16423 on 1 procs for 745 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134664269 -395.136524242 -395.136524242 Force two-norm initial, final = 0.486273 7.74049e-12 Force max component initial, final = 0.381462 6.3649e-12 Final line search alpha, max atom move = 1 6.3649e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 86.75 Neigh | 0.031244 | 0.031244 | 0.031244 | 0.0 | 2.68 Comm | 0.035378 | 0.035378 | 0.035378 | 0.0 | 3.04 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.07 Other | | 0.08656 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765530 -395.16921 -395.16921 -176.37103 -118.33327 -155.04116 -255.73867 -395.16921 0 765600 -395.17023 -395.17023 -0.86378217 -0.02756612 -1.5538585 -1.0099219 -395.17023 0 765700 -395.17025 -395.17025 -1.7784592 -0.45246371 -1.9897675 -2.8931465 -395.17025 0 765800 -395.17025 -395.17025 -0.0074657534 -0.013118236 -0.0022754578 -0.0070035663 -395.17025 0 765900 -395.17025 -395.17025 -0.0092538322 -0.010219958 -0.009268454 -0.0082730849 -395.17025 0 766000 -395.17025 -395.17025 3.5531793e-06 0.00013482527 -5.9775152e-05 -6.4390581e-05 -395.17025 0 766100 -395.17025 -395.17025 -1.2072581e-06 -2.2336366e-06 2.6642402e-07 -1.6545617e-06 -395.17025 0 766200 -395.17025 -395.17025 -7.4560084e-10 6.0392283e-10 -3.9397557e-09 1.0990304e-09 -395.17025 0 766226 -395.17025 -395.17025 6.7631921e-10 3.3384212e-09 7.759918e-10 -2.0854554e-09 -395.17025 0 Loop time of 1.10421 on 1 procs for 696 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169214572 -395.170249068 -395.170249068 Force two-norm initial, final = 0.397586 4.91556e-12 Force max component initial, final = 0.307055 4.00737e-12 Final line search alpha, max atom move = 1 4.00737e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96002 | 0.96002 | 0.96002 | 0.0 | 86.94 Neigh | 0.025526 | 0.025526 | 0.025526 | 0.0 | 2.31 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 2.21 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.09334 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 766226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766226 -395.19266 -395.19266 -140.53182 -56.498511 -163.77293 -201.32404 -395.19266 0 766300 -395.19326 -395.19326 -2.0392804 -1.696429 -4.1514137 -0.26999857 -395.19326 0 766400 -395.19329 -395.19329 -1.0008565 -0.59652341 -0.71011306 -1.6959329 -395.19329 0 766500 -395.19329 -395.19329 -0.13833529 -0.21911005 -0.057839336 -0.13805647 -395.19329 0 766600 -395.19329 -395.19329 -0.095739912 -0.38801244 0.038962507 0.061830197 -395.19329 0 766700 -395.19329 -395.19329 -5.7084594e-05 -0.0018237976 0.0015807132 7.1830604e-05 -395.19329 0 766758 -395.19329 -395.19329 -0.0015771522 -0.0015814336 -0.0013937057 -0.0017563171 -395.19329 0 Loop time of 0.861328 on 1 procs for 532 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1926604 -395.193286575 -395.193286575 Force two-norm initial, final = 0.326938 3.30818e-06 Force max component initial, final = 0.241661 2.1081e-06 Final line search alpha, max atom move = 1 2.1081e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7187 | 0.7187 | 0.7187 | 0.0 | 83.44 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.92 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 2.18 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.07 Other | | 0.1066 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 33 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 : 766758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766758 -395.20196 -395.20196 -84.569838 36.33733 -145.44413 -144.60271 -395.20196 0 766800 -395.2023 -395.2023 8.0687922 10.051158 2.9359026 11.219316 -395.2023 0 766900 -395.20232 -395.20232 -0.36699047 -0.85242035 0.27305969 -0.52161074 -395.20232 0 767000 -395.20232 -395.20232 0.0045009043 -0.10453424 0.039775485 0.078261471 -395.20232 0 767100 -395.20232 -395.20232 -0.0021907024 0.0008154944 -0.0021518024 -0.005235799 -395.20232 0 767200 -395.20232 -395.20232 0.00052660626 0.0042247599 -0.0043021244 0.0016571833 -395.20232 0 767300 -395.20232 -395.20232 -9.770536e-07 4.6394873e-06 -5.1837915e-06 -2.3868566e-06 -395.20232 0 767400 -395.20232 -395.20232 -3.061639e-08 -3.71105e-08 -6.8401337e-08 1.3662665e-08 -395.20232 0 767500 -395.20232 -395.20232 -1.3835179e-09 -1.5461451e-08 4.8831769e-09 6.4277208e-09 -395.20232 0 767600 -395.20232 -395.20232 -3.4084496e-09 -5.3658588e-09 -2.5676989e-09 -2.2917911e-09 -395.20232 0 767700 -395.20232 -395.20232 2.154429e-10 1.551861e-09 5.2312644e-10 -1.4286587e-09 -395.20232 0 767728 -395.20232 -395.20232 -1.4015134e-09 -2.645046e-09 7.7244124e-10 -2.3319355e-09 -395.20232 0 Loop time of 1.7769 on 1 procs for 970 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.201964056 -395.202321588 -395.202321588 Force two-norm initial, final = 0.255236 4.44054e-12 Force max component initial, final = 0.174551 3.17346e-12 Final line search alpha, max atom move = 1 3.17346e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 86.04 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 1.10 Comm | 0.072601 | 0.072601 | 0.072601 | 0.0 | 4.09 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1546 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 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 : 767728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767728 -395.19665 -395.19665 23.817996 197.26189 -107.3382 -18.469699 -395.19665 0 767800 -395.19674 -395.19674 -1.2868177 -1.7556246 0.34963459 -2.454463 -395.19674 0 767900 -395.19674 -395.19674 -1.3410719 -2.2711873 -0.21875664 -1.5332719 -395.19674 0 768000 -395.19674 -395.19674 -0.48135202 -0.34370065 -1.2825889 0.18223349 -395.19674 0 768100 -395.19674 -395.19674 0.24962293 0.18175612 0.28166904 0.28544363 -395.19674 0 768200 -395.19674 -395.19674 -0.15386306 -0.54038472 0.11493247 -0.036136936 -395.19674 0 768300 -395.19674 -395.19674 -0.05379617 0.083284633 -0.1088203 -0.13585284 -395.19674 0 768400 -395.19674 -395.19674 -0.011895126 -0.0057092496 -0.01146564 -0.018510488 -395.19674 0 768500 -395.19674 -395.19674 -0.00059660032 -0.00030713879 0.00022209604 -0.0017047582 -395.19674 0 768537 -395.19674 -395.19674 0.0010865246 0.0011122001 0.0010774882 0.0010698854 -395.19674 0 Loop time of 0.992983 on 1 procs for 809 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196651628 -395.196742399 -395.196742399 Force two-norm initial, final = 0.270955 2.62984e-06 Force max component initial, final = 0.236707 1.33424e-06 Final line search alpha, max atom move = 1 1.33424e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86489 | 0.86489 | 0.86489 | 0.0 | 87.10 Neigh | 0.023865 | 0.023865 | 0.023865 | 0.0 | 2.40 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 2.53 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.08 Other | | 0.07816 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 768537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768537 -395.17601 -395.17601 141.62964 330.09224 -67.296771 162.09344 -395.17601 0 768600 -395.1766 -395.1766 6.047826 4.7876151 9.8375109 3.518352 -395.1766 0 768700 -395.17662 -395.17662 0.049562902 -0.62574345 0.58044803 0.19398413 -395.17662 0 768800 -395.17662 -395.17662 0.015531862 -1.3628478 0.19257273 1.2168706 -395.17662 0 768900 -395.17662 -395.17662 0.00014544588 -0.00062658379 0.0012791282 -0.00021620676 -395.17662 0 769000 -395.17662 -395.17662 6.1400737e-08 -1.6160767e-07 9.5692384e-08 2.501175e-07 -395.17662 0 769100 -395.17662 -395.17662 1.0874889e-07 1.4983509e-07 1.1644428e-07 5.9967303e-08 -395.17662 0 769133 -395.17662 -395.17662 -2.2023491e-08 -2.3590625e-09 -2.2650587e-08 -4.1060823e-08 -395.17662 0 Loop time of 0.717602 on 1 procs for 596 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176008114 -395.176619976 -395.176619976 Force two-norm initial, final = 0.452876 5.66901e-11 Force max component initial, final = 0.396109 4.92785e-11 Final line search alpha, max atom move = 1 4.92785e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 85.05 Neigh | 0.021891 | 0.021891 | 0.021891 | 0.0 | 3.05 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 2.70 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.09 Other | | 0.06527 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 769133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769133 -395.14368 -395.14368 209.52375 349.63843 -29.903767 308.8366 -395.14368 0 769200 -395.14551 -395.14551 -10.80974 18.47522 -13.576919 -37.327521 -395.14551 0 769300 -395.14555 -395.14555 -0.45733455 -1.3475377 1.1485949 -1.1730608 -395.14555 0 769400 -395.14555 -395.14555 0.11134487 0.058819115 0.1186368 0.15657871 -395.14555 0 769474 -395.14555 -395.14555 0.047942326 -0.048215804 0.074595447 0.11744734 -395.14555 0 Loop time of 0.467559 on 1 procs for 341 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143676495 -395.145547149 -395.145547149 Force two-norm initial, final = 0.572781 0.000188629 Force max component initial, final = 0.41966 0.000140981 Final line search alpha, max atom move = 1 0.000140981 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 82.47 Neigh | 0.037568 | 0.037568 | 0.037568 | 0.0 | 8.03 Comm | 0.012623 | 0.012623 | 0.012623 | 0.0 | 2.70 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.07 Other | | 0.03139 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769474 -395.10478 -395.10478 212.82801 299.39276 -7.642519 346.73378 -395.10478 0 769500 -395.10683 -395.10683 -32.234937 -16.017401 -44.426569 -36.260841 -395.10683 0 769600 -395.10706 -395.10706 -0.2715829 -2.7471468 1.2263995 0.70599859 -395.10706 0 769700 -395.10706 -395.10706 1.2163882 2.3017456 -0.43167189 1.779091 -395.10706 0 769800 -395.10706 -395.10706 0.36803149 -0.17395514 0.86702063 0.41102897 -395.10706 0 769900 -395.10706 -395.10706 -0.070606654 -0.03745529 0.075149016 -0.24951369 -395.10706 0 770000 -395.10706 -395.10706 -0.00042139695 -0.0017049318 -0.001000014 0.001440755 -395.10706 0 770100 -395.10706 -395.10706 -0.0011796219 -0.00023452471 -0.0019613274 -0.0013430136 -395.10706 0 770200 -395.10706 -395.10706 -2.287125e-05 -1.7514272e-05 -2.9842361e-07 -5.0801054e-05 -395.10706 0 770300 -395.10706 -395.10706 6.0505688e-09 7.9505668e-09 2.6170148e-08 -1.5969009e-08 -395.10706 0 770400 -395.10706 -395.10706 3.345693e-09 6.624626e-09 -3.7472056e-09 7.1596587e-09 -395.10706 0 770404 -395.10706 -395.10706 2.6519385e-09 1.1041653e-09 1.9136389e-09 4.9380113e-09 -395.10706 0 Loop time of 1.52408 on 1 procs for 930 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104776057 -395.107063762 -395.107063762 Force two-norm initial, final = 0.566101 8.04049e-12 Force max component initial, final = 0.416325 5.92943e-12 Final line search alpha, max atom move = 1 5.92943e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 85.58 Neigh | 0.049676 | 0.049676 | 0.049676 | 0.0 | 3.26 Comm | 0.048911 | 0.048911 | 0.048911 | 0.0 | 3.21 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1201 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 104 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 : 770404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770404 -395.05927 -395.05927 153.0059 141.98248 6.9363778 310.09885 -395.05927 0 770500 -395.0612 -395.0612 10.789425 17.63096 5.2317361 9.5055791 -395.0612 0 770600 -395.06123 -395.06123 0.5404749 0.39426541 0.71788612 0.50927315 -395.06123 0 770700 -395.06123 -395.06123 -0.051892489 0.02090067 -0.1237049 -0.052873241 -395.06123 0 770800 -395.06123 -395.06123 -0.20662151 -0.1865152 -0.23567449 -0.19767483 -395.06123 0 770900 -395.06123 -395.06123 0.00099916867 -0.02796087 -0.026604212 0.057562588 -395.06123 0 771000 -395.06123 -395.06123 0.078209598 0.0975843 0.093972013 0.04307248 -395.06123 0 771100 -395.06123 -395.06123 -0.0099624451 -0.010259308 -0.013779629 -0.0058483986 -395.06123 0 771200 -395.06123 -395.06123 4.7747638e-05 -0.00026456728 -0.00069934148 0.0011071517 -395.06123 0 771278 -395.06123 -395.06123 6.2529087e-07 1.6604558e-05 -2.3606177e-05 8.877492e-06 -395.06123 0 Loop time of 1.01753 on 1 procs for 874 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0592736 -395.061227029 -395.061227029 Force two-norm initial, final = 0.429409 4.62769e-08 Force max component initial, final = 0.372473 2.83641e-08 Final line search alpha, max atom move = 1 2.83641e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86884 | 0.86884 | 0.86884 | 0.0 | 85.39 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 2.48 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 2.69 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.08 Other | | 0.09509 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 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 : 771278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771278 -395.00631 -395.00631 67.548827 -85.70988 20.59335 267.76301 -395.00631 0 771300 -395.00793 -395.00793 -8.9769595 -6.5649414 -22.548808 2.1828712 -395.00793 0 771400 -395.00807 -395.00807 1.1518271 1.1544711 1.1630438 1.1379664 -395.00807 0 771500 -395.00808 -395.00808 -0.42396055 0.088420136 -0.36751887 -0.99278291 -395.00808 0 771600 -395.00808 -395.00808 -0.18204303 -0.1349028 -0.10176833 -0.30945797 -395.00808 0 771700 -395.00808 -395.00808 -0.20244614 -0.19553627 -0.22188747 -0.18991469 -395.00808 0 771800 -395.00808 -395.00808 -0.00073575071 -0.0013654023 -0.00034815437 -0.00049369552 -395.00808 0 771900 -395.00808 -395.00808 -0.00016085393 -0.00022493257 -0.00015624421 -0.000101385 -395.00808 0 771916 -395.00808 -395.00808 -1.5933868e-06 -5.0988418e-07 -1.102383e-05 6.7535542e-06 -395.00808 0 Loop time of 1.33171 on 1 procs for 638 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.006307416 -395.008076735 -395.008076735 Force two-norm initial, final = 0.360278 3.95941e-08 Force max component initial, final = 0.321711 1.32461e-08 Final line search alpha, max atom move = 1 1.32461e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1328 | 1.1328 | 1.1328 | 0.0 | 85.06 Neigh | 0.02743 | 0.02743 | 0.02743 | 0.0 | 2.06 Comm | 0.093861 | 0.093861 | 0.093861 | 0.0 | 7.05 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.05 Other | | 0.07675 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771916 -394.94801 -394.94801 35.215586 -229.86021 41.449602 294.05737 -394.94801 0 772000 -394.95047 -394.95047 -4.3980767 19.890371 -20.196185 -12.888416 -394.95047 0 772100 -394.95051 -394.95051 -0.31890292 -0.30588633 -0.3125151 -0.33830733 -394.95051 0 772200 -394.95051 -394.95051 -0.33211361 -0.41206898 -0.17963498 -0.40463687 -394.95051 0 772300 -394.95051 -394.95051 0.061810469 -0.37934315 0.088464071 0.47631049 -394.95051 0 772400 -394.95051 -394.95051 -0.021093262 -0.017481534 -0.020677787 -0.025120465 -394.95051 0 772500 -394.95051 -394.95051 -0.0033732992 0.026273128 -0.014406809 -0.021986216 -394.95051 0 772600 -394.95051 -394.95051 -0.00061605133 0.0017056684 -0.00094846956 -0.0026053529 -394.95051 0 772700 -394.95051 -394.95051 2.9649512e-05 -0.00041155395 0.00060771646 -0.00010721398 -394.95051 0 772800 -394.95051 -394.95051 1.0354857e-06 7.9793389e-07 1.1318546e-06 1.1766686e-06 -394.95051 0 772900 -394.95051 -394.95051 2.3736703e-08 3.0799548e-08 1.4269713e-08 2.6140847e-08 -394.95051 0 772924 -394.95051 -394.95051 6.8742895e-09 1.0961575e-08 3.9694262e-09 5.6918674e-09 -394.95051 0 Loop time of 2.01223 on 1 procs for 1008 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948008106 -394.950508203 -394.950508203 Force two-norm initial, final = 0.47226 1.96769e-11 Force max component initial, final = 0.353363 1.31804e-11 Final line search alpha, max atom move = 1 1.31804e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7499 | 1.7499 | 1.7499 | 0.0 | 86.96 Neigh | 0.068719 | 0.068719 | 0.068719 | 0.0 | 3.42 Comm | 0.068933 | 0.068933 | 0.068933 | 0.0 | 3.43 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.06 Other | | 0.1233 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772924 -394.89153 -394.89153 74.532922 -171.88585 52.964383 342.52024 -394.89153 0 773000 -394.89468 -394.89468 -4.6381857 -6.9701935 6.9350757 -13.879439 -394.89468 0 773100 -394.89473 -394.89473 -0.066310414 -0.053344885 -0.083314016 -0.062272341 -394.89473 0 773200 -394.89473 -394.89473 -0.18361728 -0.068554337 -0.0085300017 -0.47376751 -394.89473 0 773300 -394.89473 -394.89473 0.0046409331 0.0029519384 0.0048836239 0.0060872369 -394.89473 0 773400 -394.89473 -394.89473 -6.9180824e-05 -8.6793196e-05 -1.30113e-05 -0.00010773798 -394.89473 0 773500 -394.89473 -394.89473 2.2293788e-06 1.5540579e-06 4.4842403e-06 6.4983812e-07 -394.89473 0 773600 -394.89473 -394.89473 -2.6342866e-08 -3.8783059e-08 -1.8749068e-08 -2.149647e-08 -394.89473 0 773666 -394.89473 -394.89473 -4.5993751e-10 4.3283557e-10 9.7286661e-10 -2.7855147e-09 -394.89473 0 Loop time of 1.33429 on 1 procs for 742 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.891529438 -394.894728454 -394.894728454 Force two-norm initial, final = 0.491449 3.82171e-12 Force max component initial, final = 0.411673 3.34729e-12 Final line search alpha, max atom move = 1 3.34729e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 81.64 Neigh | 0.077393 | 0.077393 | 0.077393 | 0.0 | 5.80 Comm | 0.078256 | 0.078256 | 0.078256 | 0.0 | 5.87 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.08845 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773666 -394.88109 -394.88109 57.40658 36.399218 -21.491949 157.31247 -394.88109 0 773700 -394.88135 -394.88135 3.81566 -0.78444833 13.18674 -0.95531198 -394.88135 0 773800 -394.88138 -394.88138 1.8878758 1.4703906 2.6250878 1.5681491 -394.88138 0 773900 -394.88138 -394.88138 -0.018149674 -0.099450326 0.045597733 -0.00059642787 -394.88138 0 774000 -394.88138 -394.88138 0.0002106924 0.0010393772 -0.0007141976 0.00030689763 -394.88138 0 774023 -394.88138 -394.88138 -9.4598857e-06 -0.00033738519 -0.00055181935 0.00086082489 -394.88138 0 Loop time of 0.756009 on 1 procs for 357 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881087268 -394.881382699 -394.881382699 Force two-norm initial, final = 0.199785 1.41543e-06 Force max component initial, final = 0.189119 1.03482e-06 Final line search alpha, max atom move = 1 1.03482e-06 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64361 | 0.64361 | 0.64361 | 0.0 | 85.13 Neigh | 0.063214 | 0.063214 | 0.063214 | 0.0 | 8.36 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 1.72 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.05 Other | | 0.03574 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 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 : 774023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774023 -394.82665 -394.82665 93.916072 -89.985964 55.878325 315.85585 -394.82665 0 774100 -394.82934 -394.82934 6.8374499 6.3843143 6.3513616 7.7766738 -394.82934 0 774200 -394.82937 -394.82937 0.90301683 0.76336949 2.7977898 -0.85210883 -394.82937 0 774300 -394.82937 -394.82937 0.41822325 0.49174553 1.1073888 -0.34446454 -394.82937 0 774400 -394.82937 -394.82937 0.29417689 0.33556585 0.31121825 0.23574658 -394.82937 0 774500 -394.82937 -394.82937 0.045090139 0.064603138 0.0156744 0.05499288 -394.82937 0 774600 -394.82937 -394.82937 0.050111478 0.049304931 0.066157229 0.034872275 -394.82937 0 774700 -394.82937 -394.82937 0.051227669 0.060740686 0.054614552 0.03832777 -394.82937 0 774800 -394.82937 -394.82937 0.00012676068 0.0005138234 0.00074937652 -0.00088291787 -394.82937 0 774900 -394.82937 -394.82937 -6.5265008e-05 -4.2921705e-05 0.0017420873 -0.0018949606 -394.82937 0 775000 -394.82937 -394.82937 -1.4811132e-06 -3.0638851e-06 5.7016156e-07 -1.9496162e-06 -394.82937 0 775100 -394.82937 -394.82937 2.524905e-08 -4.9931175e-07 3.9623252e-07 1.7882639e-07 -394.82937 0 775181 -394.82937 -394.82937 -7.2224845e-10 -1.069304e-09 4.777292e-10 -1.5751706e-09 -394.82937 0 Loop time of 1.61866 on 1 procs for 1158 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.826649029 -394.829369766 -394.829369766 Force two-norm initial, final = 0.427918 2.96715e-12 Force max component initial, final = 0.379763 1.89371e-12 Final line search alpha, max atom move = 1 1.89371e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3924 | 1.3924 | 1.3924 | 0.0 | 86.02 Neigh | 0.038816 | 0.038816 | 0.038816 | 0.0 | 2.40 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 2.28 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.07 Other | | 0.1491 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775181 -394.78187 -394.78187 117.01648 -26.889963 46.310296 331.62911 -394.78187 0 775200 -394.78428 -394.78428 40.189836 77.128928 2.7501909 40.690391 -394.78428 0 775300 -394.78455 -394.78455 -2.4579981 -10.336478 0.35128283 2.6112006 -394.78455 0 775400 -394.78455 -394.78455 -0.2630988 0.14200974 -0.77420871 -0.15709743 -394.78455 0 775500 -394.78455 -394.78455 -0.056935809 -0.018991932 0.017450792 -0.16926629 -394.78455 0 775600 -394.78455 -394.78455 0.014003827 0.011991644 0.010301394 0.019718443 -394.78455 0 775700 -394.78455 -394.78455 2.969223e-06 3.0259847e-06 5.3831294e-06 4.985549e-07 -394.78455 0 775800 -394.78455 -394.78455 3.8408479e-08 1.0291293e-07 -2.1379414e-08 3.3691926e-08 -394.78455 0 775900 -394.78455 -394.78455 1.4724621e-10 -1.2009211e-09 -6.6335914e-10 2.3060189e-09 -394.78455 0 775973 -394.78455 -394.78455 -6.8337424e-09 -2.719233e-09 -6.3889997e-09 -1.1392995e-08 -394.78455 0 Loop time of 1.33512 on 1 procs for 792 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.781871881 -394.784552228 -394.784552228 Force two-norm initial, final = 0.430185 1.60793e-11 Force max component initial, final = 0.398828 1.37009e-11 Final line search alpha, max atom move = 1 1.37009e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 85.34 Neigh | 0.028926 | 0.028926 | 0.028926 | 0.0 | 2.17 Comm | 0.058229 | 0.058229 | 0.058229 | 0.0 | 4.36 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1075 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775973 -394.74546 -394.74546 133.3495 14.300418 33.74282 352.00526 -394.74546 0 776000 -394.74784 -394.74784 81.107313 112.10892 49.429352 81.783663 -394.74784 0 776100 -394.74801 -394.74801 -10.128562 -10.184737 -10.886309 -9.3146399 -394.74801 0 776200 -394.74802 -394.74802 0.047141957 0.27503099 -0.23588019 0.10227507 -394.74802 0 776300 -394.74802 -394.74802 0.065676093 0.017463085 0.018053332 0.16151186 -394.74802 0 776381 -394.74802 -394.74802 -0.0049917595 -0.0055528313 -0.0034896395 -0.0059328076 -394.74802 0 Loop time of 0.749694 on 1 procs for 408 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745458676 -394.748019101 -394.748019101 Force two-norm initial, final = 0.44834 1.98467e-05 Force max component initial, final = 0.423451 7.13669e-06 Final line search alpha, max atom move = 1 7.13669e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61673 | 0.61673 | 0.61673 | 0.0 | 82.26 Neigh | 0.035118 | 0.035118 | 0.035118 | 0.0 | 4.68 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 1.98 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.06 Other | | 0.08249 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776381 -394.718 -394.718 138.54001 39.665144 16.798691 359.15619 -394.718 0 776400 -394.7199 -394.7199 -0.36303617 -10.683856 -6.3059989 15.900746 -394.7199 0 776500 -394.7202 -394.7202 -1.7897027 -3.0228518 4.6528229 -6.9990793 -394.7202 0 776600 -394.72021 -394.72021 0.23590129 0.17812837 0.13581254 0.39376295 -394.72021 0 776700 -394.72021 -394.72021 0.19252081 -0.01894876 0.18972366 0.40678752 -394.72021 0 776800 -394.72021 -394.72021 0.0024182894 0.00073693687 -0.0014296999 0.0079476314 -394.72021 0 776900 -394.72021 -394.72021 3.9446204e-05 0.00017588079 0.0007046356 -0.00076217777 -394.72021 0 777000 -394.72021 -394.72021 9.5032738e-06 4.484506e-05 -0.00024137897 0.00022504373 -394.72021 0 777100 -394.72021 -394.72021 7.1661646e-06 7.4596785e-06 7.0201963e-06 7.0186188e-06 -394.72021 0 777147 -394.72021 -394.72021 -5.7170219e-08 5.1443441e-08 5.435749e-07 -7.6652899e-07 -394.72021 0 Loop time of 1.06075 on 1 procs for 766 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717997004 -394.720211643 -394.720211643 Force two-norm initial, final = 0.453087 1.55639e-09 Force max component initial, final = 0.432182 9.22337e-10 Final line search alpha, max atom move = 1 9.22337e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90552 | 0.90552 | 0.90552 | 0.0 | 85.37 Neigh | 0.053214 | 0.053214 | 0.053214 | 0.0 | 5.02 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.54 Output | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.07321 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777147 -394.69916 -394.69916 126.56167 49.580882 -2.588651 332.69277 -394.69916 0 777200 -394.70068 -394.70068 7.209788 10.853239 3.1469094 7.6292159 -394.70068 0 777300 -394.70077 -394.70077 0.28002193 -0.010385893 0.92811222 -0.077660533 -394.70077 0 777400 -394.70077 -394.70077 0.14620056 0.22588782 0.046295276 0.16641857 -394.70077 0 777500 -394.70077 -394.70077 0.061456566 0.16170575 -0.031705647 0.054369597 -394.70077 0 777600 -394.70077 -394.70077 0.064618532 0.056542313 0.018971589 0.11834169 -394.70077 0 777700 -394.70077 -394.70077 -0.0016866611 -0.033071207 0.086703539 -0.058692316 -394.70077 0 777800 -394.70077 -394.70077 -0.033318234 -0.065150962 -0.023257586 -0.011546155 -394.70077 0 777900 -394.70077 -394.70077 -0.0008685029 -0.00098554306 0.00088070778 -0.0025006734 -394.70077 0 778000 -394.70077 -394.70077 -3.244498e-08 -3.513178e-07 1.4003227e-07 1.1395059e-07 -394.70077 0 778058 -394.70077 -394.70077 -6.9735561e-09 -1.7483973e-07 1.1016479e-07 4.3754273e-08 -394.70077 0 Loop time of 1.46157 on 1 procs for 911 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699163696 -394.700773097 -394.700773097 Force two-norm initial, final = 0.417801 2.58289e-10 Force max component initial, final = 0.400456 2.10506e-10 Final line search alpha, max atom move = 1 2.10506e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 83.40 Neigh | 0.06965 | 0.06965 | 0.06965 | 0.0 | 4.77 Comm | 0.042145 | 0.042145 | 0.042145 | 0.0 | 2.88 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.07 Other | | 0.1297 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 61 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 : 778058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778058 -394.68753 -394.68753 101.2861 53.278491 -17.579877 268.15969 -394.68753 0 778100 -394.6884 -394.6884 10.161409 -12.722568 19.205572 24.001224 -394.6884 0 778200 -394.68846 -394.68846 -0.05407869 -2.03727 -0.21565773 2.0906917 -394.68846 0 778300 -394.68846 -394.68846 -0.33208695 0.16184434 -0.51930588 -0.63879932 -394.68846 0 778400 -394.68846 -394.68846 -0.34443197 -0.41266062 -0.038878793 -0.58175649 -394.68846 0 778500 -394.68846 -394.68846 0.011872427 0.0032692996 0.010628675 0.021719306 -394.68846 0 778600 -394.68846 -394.68846 0.003401466 0.00054655744 0.0014659142 0.0081919264 -394.68846 0 778700 -394.68846 -394.68846 3.6374271e-05 3.0332668e-05 3.2844864e-05 4.594528e-05 -394.68846 0 778800 -394.68846 -394.68846 -6.7954979e-06 -6.3652672e-06 -3.7772888e-06 -1.0243938e-05 -394.68846 0 778887 -394.68846 -394.68846 -5.9199755e-09 -6.9905832e-09 -8.0054014e-09 -2.763942e-09 -394.68846 0 Loop time of 0.916407 on 1 procs for 829 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 = -394.687534226 -394.688457652 -394.688457652 Force two-norm initial, final = 0.33837 1.57043e-11 Force max component initial, final = 0.322862 9.64115e-12 Final line search alpha, max atom move = 1 9.64115e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78937 | 0.78937 | 0.78937 | 0.0 | 86.14 Neigh | 0.026363 | 0.026363 | 0.026363 | 0.0 | 2.88 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.77 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.09 Other | | 0.07431 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 54 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 : 778887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778887 -394.68123 -394.68123 66.632817 50.179842 -25.32475 175.04336 -394.68123 0 778900 -394.68151 -394.68151 -14.019787 -11.187148 -14.982952 -15.88926 -394.68151 0 779000 -394.68159 -394.68159 2.4930737 1.1263499 4.0508133 2.3020579 -394.68159 0 779100 -394.68159 -394.68159 0.14210943 0.72890534 -0.10269168 -0.19988537 -394.68159 0 779200 -394.68159 -394.68159 0.11854284 0.020325258 0.25735985 0.077943407 -394.68159 0 779300 -394.68159 -394.68159 -0.1575541 0.21157246 -0.26043487 -0.42379989 -394.68159 0 779400 -394.68159 -394.68159 -0.032441195 -0.076392446 -0.020718615 -0.00021252268 -394.68159 0 779500 -394.68159 -394.68159 -0.10050396 -0.097268242 -0.1994692 -0.0047744428 -394.68159 0 779600 -394.68159 -394.68159 0.0068947173 0.011477168 0.012492886 -0.0032859016 -394.68159 0 779612 -394.68159 -394.68159 0.034512115 0.022462045 0.062289504 0.018784796 -394.68159 0 Loop time of 1.08552 on 1 procs for 725 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681226406 -394.681594321 -394.681594321 Force two-norm initial, final = 0.226133 9.33997e-05 Force max component initial, final = 0.210792 7.50263e-05 Final line search alpha, max atom move = 1 7.50263e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92477 | 0.92477 | 0.92477 | 0.0 | 85.19 Neigh | 0.017324 | 0.017324 | 0.017324 | 0.0 | 1.60 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 3.29 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.07 Other | | 0.1068 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779612 -394.67897 -394.67897 26.31118 38.929854 -28.215332 68.219018 -394.67897 0 779700 -394.67904 -394.67904 1.5360816 2.5751304 0.63233183 1.4007824 -394.67904 0 779800 -394.67904 -394.67904 0.32307539 0.86889553 0.05073319 0.049597434 -394.67904 0 779900 -394.67904 -394.67904 0.056589498 0.060244874 0.070303471 0.039220148 -394.67904 0 780000 -394.67904 -394.67904 -0.0067417785 -0.0054128238 -0.02932313 0.014510618 -394.67904 0 780100 -394.67904 -394.67904 0.0011226687 0.00094024587 0.0029533445 -0.00052558437 -394.67904 0 780200 -394.67904 -394.67904 -2.4488499e-06 -2.2853983e-06 -3.7559952e-06 -1.3051561e-06 -394.67904 0 780300 -394.67904 -394.67904 2.726606e-09 5.0630984e-09 2.818686e-09 2.9803377e-10 -394.67904 0 780377 -394.67904 -394.67904 2.2642025e-09 1.269422e-09 9.8062588e-10 4.5425595e-09 -394.67904 0 Loop time of 1.14064 on 1 procs for 765 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678974939 -394.679035976 -394.679035976 Force two-norm initial, final = 0.102028 6.02824e-12 Force max component initial, final = 0.0821614 5.47085e-12 Final line search alpha, max atom move = 1 5.47085e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 89.09 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 1.17 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 2.16 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.08 Other | | 0.08545 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 780377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780377 -394.68054 -394.68054 -14.492696 25.769495 -28.695488 -40.552094 -394.68054 0 780400 -394.68058 -394.68058 -7.5483012 -1.3995233 0.53065407 -21.776034 -394.68058 0 780500 -394.68059 -394.68059 -0.075505602 -0.40810893 -0.38720902 0.56880114 -394.68059 0 780600 -394.68059 -394.68059 -0.082695936 -0.015874124 -0.16890809 -0.063305598 -394.68059 0 780700 -394.68059 -394.68059 0.0019866232 0.0017552311 0.0025751092 0.0016295293 -394.68059 0 780800 -394.68059 -394.68059 -3.5640198e-08 -5.5116053e-07 4.2562645e-07 1.8613482e-08 -394.68059 0 780900 -394.68059 -394.68059 3.5243364e-09 -5.6664324e-09 1.3609655e-08 2.6297867e-09 -394.68059 0 780949 -394.68059 -394.68059 -1.9765614e-09 -2.6083036e-09 2.2654191e-09 -5.5867997e-09 -394.68059 0 Loop time of 1.34767 on 1 procs for 572 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680541263 -394.680586136 -394.680586136 Force two-norm initial, final = 0.0693672 1.09088e-11 Force max component initial, final = 0.0488423 6.72899e-12 Final line search alpha, max atom move = 1 6.72899e-12 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1998 | 1.1998 | 1.1998 | 0.0 | 89.03 Neigh | 0.046943 | 0.046943 | 0.046943 | 0.0 | 3.48 Comm | 0.030832 | 0.030832 | 0.030832 | 0.0 | 2.29 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.05 Other | | 0.06936 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24026 Ave neighs/atom = 207.121 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780949 -394.68656 -394.68656 -54.825637 12.680729 -28.920987 -148.23665 -394.68656 0 781000 -394.68687 -394.68687 -0.58632592 0.26134425 -1.3499631 -0.67035893 -394.68687 0 781100 -394.68688 -394.68688 -1.9678083 -3.5382631 0.86033193 -3.2254938 -394.68688 0 781200 -394.68688 -394.68688 0.19327023 -0.22082853 0.64398873 0.15665049 -394.68688 0 781300 -394.68688 -394.68688 0.21148249 0.23727048 0.15861998 0.23855702 -394.68688 0 781400 -394.68688 -394.68688 -0.049369475 -0.022297551 -0.067451802 -0.058359072 -394.68688 0 781500 -394.68688 -394.68688 -0.0024973908 -0.0041925411 -0.0016625494 -0.0016370818 -394.68688 0 781600 -394.68688 -394.68688 -0.00034061051 -4.9745176e-05 -0.00046734082 -0.00050474552 -394.68688 0 781622 -394.68688 -394.68688 -2.6630537e-05 -4.8516934e-05 2.5325395e-05 -5.6700073e-05 -394.68688 0 Loop time of 1.16346 on 1 procs for 673 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686556835 -394.686883936 -394.686883936 Force two-norm initial, final = 0.187567 1.03856e-07 Force max component initial, final = 0.178535 6.8292e-08 Final line search alpha, max atom move = 1 6.8292e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99423 | 0.99423 | 0.99423 | 0.0 | 85.45 Neigh | 0.042056 | 0.042056 | 0.042056 | 0.0 | 3.61 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 3.35 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.07 Other | | 0.08724 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 781622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781622 -394.69868 -394.69868 -92.321612 1.9797578 -30.515167 -248.42943 -394.69868 0 781700 -394.69957 -394.69957 -2.2419352 -1.5747105 -1.5741887 -3.5769063 -394.69957 0 781800 -394.69958 -394.69958 0.1167837 -0.20430091 1.4498445 -0.89519247 -394.69958 0 781900 -394.69958 -394.69958 -0.04360148 0.0051566318 -0.14883689 0.012875822 -394.69958 0 782000 -394.69958 -394.69958 0.01229625 -0.30039204 0.22506885 0.11221194 -394.69958 0 782100 -394.69958 -394.69958 0.0065424551 0.019582285 0.0050587028 -0.0050136229 -394.69958 0 782114 -394.69958 -394.69958 0.001601231 0.0012859289 0.0015535467 0.0019642173 -394.69958 0 Loop time of 0.69353 on 1 procs for 492 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698683383 -394.699584088 -394.699584088 Force two-norm initial, final = 0.309515 4.24274e-06 Force max component initial, final = 0.299173 2.36558e-06 Final line search alpha, max atom move = 1 2.36558e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55988 | 0.55988 | 0.55988 | 0.0 | 80.73 Neigh | 0.049208 | 0.049208 | 0.049208 | 0.0 | 7.10 Comm | 0.017332 | 0.017332 | 0.017332 | 0.0 | 2.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.08 Other | | 0.06647 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 782114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782114 -394.71937 -394.71937 -130.87637 -15.189019 -38.163736 -339.27635 -394.71937 0 782200 -394.72105 -394.72105 -17.260994 -5.7046242 -16.646472 -29.431885 -394.72105 0 782300 -394.7211 -394.7211 1.7863709 4.1632716 -0.32929948 1.5251405 -394.7211 0 782400 -394.7211 -394.7211 0.66417239 0.063059065 0.67577826 1.2536798 -394.7211 0 782500 -394.7211 -394.7211 0.26953961 0.47170868 0.36941896 -0.032508821 -394.7211 0 782600 -394.7211 -394.7211 0.0084911313 0.0044529905 0.0072015394 0.013818864 -394.7211 0 782700 -394.7211 -394.7211 0.0026769353 0.0022600792 -0.0030926169 0.0088633437 -394.7211 0 782800 -394.7211 -394.7211 9.7177055e-05 -0.00018270343 8.2998478e-05 0.00039123612 -394.7211 0 782900 -394.7211 -394.7211 -6.997258e-08 -4.4386694e-08 -1.2906874e-07 -3.6462303e-08 -394.7211 0 783000 -394.7211 -394.7211 3.0137488e-09 3.9356526e-09 2.777608e-09 2.3279858e-09 -394.7211 0 783008 -394.7211 -394.7211 4.3005077e-10 1.8273257e-09 -1.8693459e-09 1.3321724e-09 -394.7211 0 Loop time of 1.59014 on 1 procs for 894 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719365839 -394.721102088 -394.721102088 Force two-norm initial, final = 0.422839 4.28212e-12 Force max component initial, final = 0.408494 2.25001e-12 Final line search alpha, max atom move = 1 2.25001e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3176 | 1.3176 | 1.3176 | 0.0 | 82.86 Neigh | 0.041119 | 0.041119 | 0.041119 | 0.0 | 2.59 Comm | 0.054164 | 0.054164 | 0.054164 | 0.0 | 3.41 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.1761 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783008 -394.75126 -394.75126 -168.95952 -34.849902 -52.462166 -419.56649 -394.75126 0 783100 -394.75389 -394.75389 -27.818074 -36.421551 -24.891695 -22.140975 -394.75389 0 783200 -394.75398 -394.75398 -0.33954213 -0.72757786 0.16059299 -0.4516415 -394.75398 0 783300 -394.75398 -394.75398 -0.44625973 -0.33622506 -0.48009873 -0.5224554 -394.75398 0 783400 -394.75398 -394.75398 0.01939875 0.030972859 0.022368241 0.0048551503 -394.75398 0 783500 -394.75398 -394.75398 0.032324457 0.0098355798 0.045214067 0.041923725 -394.75398 0 783600 -394.75398 -394.75398 0.040132239 0.041915979 0.046598367 0.031882372 -394.75398 0 783700 -394.75398 -394.75398 0.0044888589 0.0067065007 0.0028125341 0.003947542 -394.75398 0 783800 -394.75398 -394.75398 -4.9720602e-06 -4.4673992e-06 -7.3197217e-06 -3.1290598e-06 -394.75398 0 783828 -394.75398 -394.75398 4.0069753e-05 5.9479949e-05 5.4506842e-05 6.222469e-06 -394.75398 0 Loop time of 1.52376 on 1 procs for 820 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.751262141 -394.753976235 -394.753976235 Force two-norm initial, final = 0.525277 9.80738e-08 Force max component initial, final = 0.505021 7.15658e-08 Final line search alpha, max atom move = 1 7.15658e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 83.33 Neigh | 0.084078 | 0.084078 | 0.084078 | 0.0 | 5.52 Comm | 0.044159 | 0.044159 | 0.044159 | 0.0 | 2.90 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1248 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 79 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 : 783828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783828 -394.79666 -394.79666 -194.28286 -37.180802 -67.144347 -478.52342 -394.79666 0 783900 -394.80009 -394.80009 -59.254008 -27.856982 -90.952161 -58.952883 -394.80009 0 784000 -394.80018 -394.80018 -3.0947567 -2.6875948 0.22070039 -6.8173757 -394.80018 0 784100 -394.80018 -394.80018 -0.87728966 -0.71764333 -1.5819891 -0.33223657 -394.80018 0 784200 -394.80019 -394.80019 -0.099029545 0.32708855 2.0527597 -2.6769368 -394.80019 0 784300 -394.80019 -394.80019 0.0018532744 -0.092445704 0.099776243 -0.0017707156 -394.80019 0 784400 -394.80019 -394.80019 0.043025951 0.027933032 0.08169541 0.019449409 -394.80019 0 784500 -394.80019 -394.80019 -0.00013512514 -0.0011183962 6.3639129e-05 0.00064938165 -394.80019 0 784600 -394.80019 -394.80019 -2.3115533e-08 3.7729419e-06 -5.744142e-06 1.9018535e-06 -394.80019 0 784700 -394.80019 -394.80019 -1.1945411e-09 7.9386452e-10 2.9015528e-09 -7.2790406e-09 -394.80019 0 784800 -394.80019 -394.80019 7.3363389e-10 -1.5634303e-09 1.4647205e-09 2.2996115e-09 -394.80019 0 784828 -394.80019 -394.80019 -1.2182653e-09 -3.1521636e-09 -1.6805879e-09 1.1779556e-09 -394.80019 0 Loop time of 1.88907 on 1 procs for 1000 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796661931 -394.800185436 -394.800185436 Force two-norm initial, final = 0.60054 5.07503e-12 Force max component initial, final = 0.575777 3.7911e-12 Final line search alpha, max atom move = 1 3.7911e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.622 | 1.622 | 1.622 | 0.0 | 85.86 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 2.01 Comm | 0.032993 | 0.032993 | 0.032993 | 0.0 | 1.75 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.1948 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784828 -394.85629 -394.85629 -196.89639 -10.804406 -75.905994 -503.97876 -394.85629 0 784900 -394.86009 -394.86009 -7.951755 -11.673677 -18.363601 6.1820124 -394.86009 0 785000 -394.86017 -394.86017 0.035801841 -0.51038713 0.17917538 0.43861727 -394.86017 0 785100 -394.86017 -394.86017 1.1012042 3.985929 -0.037140574 -0.64517579 -394.86017 0 785200 -394.86017 -394.86017 0.0008950634 1.0913829e-05 0.0020750758 0.00059920052 -394.86017 0 785300 -394.86017 -394.86017 1.4224195e-07 7.5663957e-06 -6.9987331e-06 -1.4093679e-07 -394.86017 0 785400 -394.86017 -394.86017 -9.5950919e-08 -1.0649357e-07 -7.8938007e-08 -1.0242118e-07 -394.86017 0 785413 -394.86017 -394.86017 1.3911124e-07 1.6314645e-07 1.2966749e-07 1.2451978e-07 -394.86017 0 Loop time of 0.932969 on 1 procs for 585 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856287555 -394.860172486 -394.860172486 Force two-norm initial, final = 0.632704 2.92099e-10 Force max component initial, final = 0.606162 1.96131e-10 Final line search alpha, max atom move = 1 1.96131e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75115 | 0.75115 | 0.75115 | 0.0 | 80.51 Neigh | 0.07406 | 0.07406 | 0.07406 | 0.0 | 7.94 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 2.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.08649 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785413 -394.92848 -394.92848 -177.12743 51.142482 -79.555517 -502.96927 -394.92848 0 785500 -394.93232 -394.93232 4.8095424 6.4004746 3.3301297 4.6980229 -394.93232 0 785600 -394.9324 -394.9324 -0.8205925 -0.95799756 -0.39762852 -1.1061514 -394.9324 0 785700 -394.9324 -394.9324 0.1160516 0.061980477 0.27708798 0.0090863409 -394.9324 0 785800 -394.9324 -394.9324 -0.00054477376 -0.01398133 -0.01022622 0.022573229 -394.9324 0 785900 -394.9324 -394.9324 0.00058597034 0.0016660772 0.00057446941 -0.00048263561 -394.9324 0 786000 -394.9324 -394.9324 3.495142e-05 0.00032143604 5.3318315e-05 -0.0002699001 -394.9324 0 786100 -394.9324 -394.9324 7.7815319e-06 -2.4029234e-05 7.5927827e-05 -2.8553997e-05 -394.9324 0 786200 -394.9324 -394.9324 -1.4817142e-07 4.5398266e-07 -3.5350808e-07 -5.4498885e-07 -394.9324 0 786300 -394.9324 -394.9324 1.7832322e-09 -2.1709172e-10 -2.0057176e-09 7.572506e-09 -394.9324 0 786312 -394.9324 -394.9324 -6.5235289e-09 -5.018495e-10 1.0365643e-09 -2.0105301e-08 -394.9324 0 Loop time of 1.32196 on 1 procs for 899 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928482522 -394.932399201 -394.932399201 Force two-norm initial, final = 0.636193 2.55707e-11 Force max component initial, final = 0.604713 2.41763e-11 Final line search alpha, max atom move = 1 2.41763e-11 Iterations, force evaluations = 899 1797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 84.90 Neigh | 0.044906 | 0.044906 | 0.044906 | 0.0 | 3.40 Comm | 0.039196 | 0.039196 | 0.039196 | 0.0 | 2.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1144 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 84 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 : 786312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786312 -395.00965 -395.00965 -144.67677 153.02562 -85.940838 -501.11509 -395.00965 0 786400 -395.01365 -395.01365 20.952065 40.552337 8.938226 13.365632 -395.01365 0 786500 -395.01371 -395.01371 0.93880353 0.77921941 0.11346191 1.9237293 -395.01371 0 786600 -395.01371 -395.01371 -0.45850091 -0.20626476 -0.58548701 -0.58375095 -395.01371 0 786700 -395.01371 -395.01371 -0.28002094 -0.32915882 -0.21935928 -0.29154472 -395.01371 0 786800 -395.01371 -395.01371 -0.34468702 -0.27595948 -6.0767719e-05 -0.75804082 -395.01371 0 786900 -395.01371 -395.01371 -0.27221294 -0.13079559 -0.19888094 -0.48696229 -395.01371 0 787000 -395.01371 -395.01371 -0.10212473 -0.16114135 -0.13157518 -0.013657662 -395.01371 0 787100 -395.01371 -395.01371 -0.00066465121 0.00032482769 -0.00043778022 -0.0018810011 -395.01371 0 787200 -395.01371 -395.01371 8.8853028e-05 5.5438417e-05 -3.459878e-05 0.00024571945 -395.01371 0 787291 -395.01371 -395.01371 -8.1611753e-06 -9.715061e-06 -7.4793792e-06 -7.2890858e-06 -395.01371 0 Loop time of 1.45856 on 1 procs for 979 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.009649602 -395.013709233 -395.013709233 Force two-norm initial, final = 0.659391 2.37964e-08 Force max component initial, final = 0.60228 1.1669e-08 Final line search alpha, max atom move = 1 1.1669e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 84.55 Neigh | 0.05176 | 0.05176 | 0.05176 | 0.0 | 3.55 Comm | 0.061741 | 0.061741 | 0.061741 | 0.0 | 4.23 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.07 Other | | 0.1107 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 101 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 : 787291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787291 -395.09535 -395.09535 -127.51167 194.7595 -85.898051 -491.39646 -395.09535 0 787300 -395.09798 -395.09798 45.408287 46.335923 44.540659 45.34828 -395.09798 0 787400 -395.09906 -395.09906 -2.3281459 -2.1455368 -2.1650978 -2.673803 -395.09906 0 787500 -395.09908 -395.09908 -0.098054052 0.37978689 -0.62812653 -0.045822517 -395.09908 0 787600 -395.09908 -395.09908 0.071733754 0.19666924 -0.26453805 0.28307007 -395.09908 0 787700 -395.09908 -395.09908 0.021723748 -0.16860618 -0.16580376 0.39958118 -395.09908 0 787800 -395.09908 -395.09908 -0.24051417 -0.38646181 -0.082706937 -0.25237375 -395.09908 0 787900 -395.09908 -395.09908 0.025955778 0.1002418 0.10466445 -0.12703891 -395.09908 0 788000 -395.09908 -395.09908 0.030997998 0.04666123 0.018910461 0.027422304 -395.09908 0 788100 -395.09908 -395.09908 0.021004503 0.024336339 0.016662144 0.022015026 -395.09908 0 788200 -395.09908 -395.09908 -1.3640493e-06 1.4371673e-05 -8.0517163e-06 -1.0412105e-05 -395.09908 0 788300 -395.09908 -395.09908 -4.5698725e-07 -4.8228998e-07 -5.1310106e-07 -3.755707e-07 -395.09908 0 788400 -395.09908 -395.09908 7.5367226e-08 6.9755591e-08 6.5587205e-08 9.0758882e-08 -395.09908 0 788500 -395.09908 -395.09908 -1.4134522e-08 -2.865054e-08 -2.0632026e-09 -1.1689823e-08 -395.09908 0 788600 -395.09908 -395.09908 -3.3531033e-09 -5.6085647e-09 -3.1018526e-09 -1.3488927e-09 -395.09908 0 788700 -395.09908 -395.09908 -4.7949759e-09 8.1714382e-09 -1.1799153e-08 -1.0757213e-08 -395.09908 0 788717 -395.09908 -395.09908 1.6718227e-09 2.0351108e-09 -1.440835e-10 3.1244408e-09 -395.09908 0 Loop time of 2.06179 on 1 procs for 1426 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095354568 -395.099080116 -395.099080116 Force two-norm initial, final = 0.664456 4.84886e-12 Force max component initial, final = 0.590436 3.75538e-12 Final line search alpha, max atom move = 1 3.75538e-12 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 84.68 Neigh | 0.068464 | 0.068464 | 0.068464 | 0.0 | 3.32 Comm | 0.070533 | 0.070533 | 0.070533 | 0.0 | 3.42 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.07 Other | | 0.175 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 788717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788717 -395.17876 -395.17876 -153.47632 55.216839 -66.659538 -448.98627 -395.17876 0 788800 -395.18159 -395.18159 -1.1027429 -3.3888104 1.7573875 -1.6768059 -395.18159 0 788900 -395.18161 -395.18161 -0.11659147 -0.094574278 -0.10227002 -0.1529301 -395.18161 0 789000 -395.18161 -395.18161 0.050136364 0.047452192 0.059451911 0.043504988 -395.18161 0 789100 -395.18161 -395.18161 -0.0062594704 -0.0098102169 0.0016498088 -0.010618003 -395.18161 0 789164 -395.18161 -395.18161 -3.5452575e-06 -3.9001837e-05 2.6932771e-05 1.4332935e-06 -395.18161 0 Loop time of 0.612599 on 1 procs for 447 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178761113 -395.18161296 -395.18161296 Force two-norm initial, final = 0.56992 5.71792e-08 Force max component initial, final = 0.539367 4.6832e-08 Final line search alpha, max atom move = 1 4.6832e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52279 | 0.52279 | 0.52279 | 0.0 | 85.34 Neigh | 0.028112 | 0.028112 | 0.028112 | 0.0 | 4.59 Comm | 0.014974 | 0.014974 | 0.014974 | 0.0 | 2.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.04609 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 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 : 789164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789164 -395.25393 -395.25393 -230.0952 -166.31631 -60.718875 -463.25043 -395.25393 0 789200 -395.25679 -395.25679 5.7115545 7.7610249 -2.4986741 11.872313 -395.25679 0 789300 -395.25698 -395.25698 -2.0327644 8.1422788 -11.163612 -3.0769599 -395.25698 0 789400 -395.25699 -395.25699 0.38078162 0.99599545 0.069548238 0.076801174 -395.25699 0 789500 -395.25699 -395.25699 0.30117051 0.22223738 0.23923924 0.44203492 -395.25699 0 789600 -395.25699 -395.25699 0.00078752874 0.015598739 -0.008876086 -0.004360067 -395.25699 0 789700 -395.25699 -395.25699 9.7213185e-06 0.00019443856 -0.00035525828 0.00018998368 -395.25699 0 789800 -395.25699 -395.25699 -2.60134e-07 3.6931524e-07 -2.3910936e-07 -9.1060788e-07 -395.25699 0 789900 -395.25699 -395.25699 -6.9063998e-09 2.7469963e-10 -1.2006748e-08 -8.9871514e-09 -395.25699 0 790000 -395.25699 -395.25699 -2.9495178e-09 -6.4099906e-09 -9.2540434e-10 -1.5131584e-09 -395.25699 0 790100 -395.25699 -395.25699 -7.2062284e-10 8.9131115e-11 -1.3396667e-09 -9.1133296e-10 -395.25699 0 790200 -395.25699 -395.25699 1.4431055e-09 1.7881472e-09 3.3413361e-09 -8.0016675e-10 -395.25699 0 790290 -395.25699 -395.25699 1.8402804e-10 -2.5977967e-10 3.5479378e-10 4.5707002e-10 -395.25699 0 Loop time of 1.83811 on 1 procs for 1126 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253927798 -395.256990971 -395.256990971 Force two-norm initial, final = 0.615666 1.20886e-12 Force max component initial, final = 0.556387 5.4901e-13 Final line search alpha, max atom move = 1 5.4901e-13 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 86.98 Neigh | 0.049953 | 0.049953 | 0.049953 | 0.0 | 2.72 Comm | 0.038108 | 0.038108 | 0.038108 | 0.0 | 2.07 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.06 Other | | 0.1498 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 86 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 : 790290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790290 -395.32015 -395.32015 -295.34232 -330.09387 -60.908597 -495.02449 -395.32015 0 790300 -395.32271 -395.32271 -30.496921 36.728993 -64.725778 -63.493979 -395.32271 0 790400 -395.32378 -395.32378 31.194103 33.484332 -0.6010767 60.699054 -395.32378 0 790500 -395.32379 -395.32379 -0.13764733 -0.14949259 -0.13607147 -0.12737792 -395.32379 0 790600 -395.3238 -395.3238 -0.0065036016 -0.036883868 -0.029193938 0.046567001 -395.3238 0 790700 -395.3238 -395.3238 0.014009446 -0.087313622 0.039850041 0.089491919 -395.3238 0 790800 -395.3238 -395.3238 0.0026864109 0.0042588397 0.0046603754 -0.00085998226 -395.3238 0 790900 -395.3238 -395.3238 -2.7062479e-05 6.5249421e-05 -3.7227373e-05 -0.00010920949 -395.3238 0 791000 -395.3238 -395.3238 -1.4393729e-06 -2.5395984e-06 2.0975846e-07 -1.9882789e-06 -395.3238 0 791100 -395.3238 -395.3238 1.7094291e-08 -4.2901802e-10 -4.3279457e-09 5.6039838e-08 -395.3238 0 791200 -395.3238 -395.3238 4.4734315e-09 7.6294457e-09 7.5077704e-09 -1.7169216e-09 -395.3238 0 791206 -395.3238 -395.3238 9.0063608e-09 6.6699396e-09 1.1473113e-08 8.8760298e-09 -395.3238 0 Loop time of 1.72601 on 1 procs for 916 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.320148939 -395.32379516 -395.32379516 Force two-norm initial, final = 0.736684 2.39389e-11 Force max component initial, final = 0.594365 1.37672e-11 Final line search alpha, max atom move = 1 1.37672e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 87.05 Neigh | 0.064108 | 0.064108 | 0.064108 | 0.0 | 3.71 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 2.72 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1113 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 80 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 : 791206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791206 -395.37604 -395.37604 -268.45755 -367.48448 -20.235198 -417.65297 -395.37604 0 791300 -395.37844 -395.37844 -20.81101 -24.915849 -11.659228 -25.857953 -395.37844 0 791400 -395.37845 -395.37845 0.010898329 0.0066523621 0.11540547 -0.089362842 -395.37845 0 791500 -395.37845 -395.37845 -0.095354952 -0.16737281 -0.16633956 0.047647513 -395.37845 0 791600 -395.37845 -395.37845 -0.00061839099 -0.00048527962 -0.00066009396 -0.00070979937 -395.37845 0 791700 -395.37845 -395.37845 -4.8856546e-08 -6.0796331e-08 -4.6184633e-08 -3.9588673e-08 -395.37845 0 791756 -395.37845 -395.37845 -3.010043e-08 7.3936989e-08 -1.1638927e-07 -4.7849007e-08 -395.37845 0 Loop time of 0.876941 on 1 procs for 550 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.37604147 -395.378447592 -395.378447592 Force two-norm initial, final = 0.681497 1.76195e-10 Force max component initial, final = 0.501263 1.39604e-10 Final line search alpha, max atom move = 1 1.39604e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73235 | 0.73235 | 0.73235 | 0.0 | 83.51 Neigh | 0.032339 | 0.032339 | 0.032339 | 0.0 | 3.69 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.15 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.06 Other | | 0.09269 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 Neighbor list builds = 60 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 : 791756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791756 -395.41356 -395.41356 -174.61487 -325.20391 40.296742 -238.93743 -395.41356 0 791800 -395.41424 -395.41424 14.253435 12.51154 15.80981 14.438956 -395.41424 0 791900 -395.41428 -395.41428 -0.19886411 2.2383865 -0.33799495 -2.4969839 -395.41428 0 792000 -395.41428 -395.41428 -0.52237578 -0.27812069 -1.0305687 -0.25843798 -395.41428 0 792100 -395.41428 -395.41428 -0.080849195 -0.089805899 -0.079050793 -0.073690891 -395.41428 0 792200 -395.41428 -395.41428 0.014263771 0.036577209 0.016425913 -0.010211809 -395.41428 0 792300 -395.41428 -395.41428 -2.9969093e-05 -2.8186659e-05 -2.2611159e-05 -3.9109462e-05 -395.41428 0 792400 -395.41428 -395.41428 -1.7225846e-07 1.2060433e-06 5.8956872e-06 -7.6185059e-06 -395.41428 0 792500 -395.41428 -395.41428 -1.5452437e-07 -3.4204194e-07 2.5369398e-07 -3.7522516e-07 -395.41428 0 792549 -395.41428 -395.41428 3.3192052e-09 8.691622e-10 1.0469965e-08 -1.3815118e-09 -395.41428 0 Loop time of 1.44661 on 1 procs for 793 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.413556158 -395.414283221 -395.414283221 Force two-norm initial, final = 0.491697 1.72244e-11 Force max component initial, final = 0.390171 1.25554e-11 Final line search alpha, max atom move = 1 1.25554e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2378 | 1.2378 | 1.2378 | 0.0 | 85.56 Neigh | 0.035974 | 0.035974 | 0.035974 | 0.0 | 2.49 Comm | 0.054903 | 0.054903 | 0.054903 | 0.0 | 3.80 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.117 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 46 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 : 792549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792549 -395.42797 -395.42797 -37.912812 -178.21333 89.783774 -25.308883 -395.42797 0 792600 -395.42805 -395.42805 -4.2604691 -5.2873935 -3.0189076 -4.4751063 -395.42805 0 792700 -395.42806 -395.42806 0.71856817 0.7436102 -0.081121183 1.4932155 -395.42806 0 792800 -395.42806 -395.42806 0.41061802 0.85812632 0.11015161 0.26357612 -395.42806 0 792900 -395.42806 -395.42806 0.3558367 0.34021039 0.62631047 0.10098923 -395.42806 0 793000 -395.42806 -395.42806 -0.49435657 -0.6707463 -0.79357191 -0.018751495 -395.42806 0 793100 -395.42806 -395.42806 -0.44975998 -0.96054559 -0.029456918 -0.35927742 -395.42806 0 793200 -395.42806 -395.42806 -0.32517749 -0.29269207 0.098218526 -0.78105892 -395.42806 0 793300 -395.42806 -395.42806 -0.23769356 -0.51935195 -0.32576196 0.13203324 -395.42806 0 793400 -395.42806 -395.42806 -0.040209599 -0.044636118 -0.013388117 -0.062604562 -395.42806 0 793500 -395.42806 -395.42806 -0.014819951 -0.033833967 -0.016048977 0.0054230918 -395.42806 0 793531 -395.42806 -395.42806 0.0075672225 0.0056217393 0.004191293 0.012888635 -395.42806 0 Loop time of 1.17878 on 1 procs for 982 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.427968813 -395.428058168 -395.428058168 Force two-norm initial, final = 0.242205 1.8275e-05 Force max component initial, final = 0.21377 1.54593e-05 Final line search alpha, max atom move = 1 1.54593e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 89.00 Neigh | 0.0070648 | 0.0070648 | 0.0070648 | 0.0 | 0.60 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 2.51 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.08 Other | | 0.0918 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 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 : 793531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793531 -395.42004 -395.42004 96.333657 -1.4584767 136.40027 154.05918 -395.42004 0 793600 -395.42041 -395.42041 3.898827 7.6389995 5.2847348 -1.2272531 -395.42041 0 793700 -395.42041 -395.42041 0.49363795 -0.24121137 0.091513789 1.6306114 -395.42041 0 793800 -395.42041 -395.42041 0.23090406 0.067578351 -0.3116179 0.93675173 -395.42041 0 793900 -395.42041 -395.42041 0.0046460612 0.046960907 -0.028209684 -0.0048130396 -395.42041 0 794000 -395.42041 -395.42041 -0.027739247 -0.035982412 -0.043507424 -0.0037279047 -395.42041 0 794100 -395.42041 -395.42041 -0.01473885 -0.021564073 -0.0076779624 -0.014974513 -395.42041 0 794200 -395.42041 -395.42041 -0.001849238 0.0013977635 -0.003737504 -0.0032079734 -395.42041 0 794300 -395.42041 -395.42041 -0.00097694968 -0.00096366917 -0.00088378507 -0.0010833948 -395.42041 0 794400 -395.42041 -395.42041 -2.4584222e-08 1.9531766e-08 -7.46725e-08 -1.8611932e-08 -395.42041 0 794500 -395.42041 -395.42041 -4.1100867e-10 1.0365383e-08 -1.7000718e-09 -9.898337e-09 -395.42041 0 794600 -395.42041 -395.42041 5.4580654e-10 8.2227778e-10 4.9092206e-10 3.2421977e-10 -395.42041 0 794613 -395.42041 -395.42041 -2.5810257e-10 -6.2081844e-10 2.3271748e-10 -3.8620676e-10 -395.42041 0 Loop time of 2.01616 on 1 procs for 1082 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420042954 -395.420413434 -395.420413434 Force two-norm initial, final = 0.254301 2.03885e-12 Force max component initial, final = 0.184787 7.44804e-13 Final line search alpha, max atom move = 1 7.44804e-13 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7181 | 1.7181 | 1.7181 | 0.0 | 85.22 Neigh | 0.038787 | 0.038787 | 0.038787 | 0.0 | 1.92 Comm | 0.045761 | 0.045761 | 0.045761 | 0.0 | 2.27 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.05 Other | | 0.2121 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794613 -395.39122 -395.39122 174.86708 101.12026 168.9365 254.54447 -395.39122 0 794700 -395.39194 -395.39194 -0.4787302 2.6014317 -5.0939066 1.0562843 -395.39194 0 794800 -395.39194 -395.39194 -0.20550072 -0.34218928 0.1876357 -0.46194857 -395.39194 0 794900 -395.39194 -395.39194 -0.54131098 -0.73512616 -0.55480297 -0.33400382 -395.39194 0 795000 -395.39194 -395.39194 -0.46563344 -0.51532722 -0.4485459 -0.43302719 -395.39194 0 795100 -395.39194 -395.39194 -0.0027669352 -0.0036381876 -0.038488771 0.033826153 -395.39194 0 795200 -395.39194 -395.39194 0.020530558 0.017159878 0.015187086 0.029244711 -395.39194 0 795300 -395.39194 -395.39194 0.032457356 0.042514943 0.032048865 0.022808261 -395.39194 0 795400 -395.39194 -395.39194 5.0683079e-06 -3.2024932e-05 1.1868221e-05 3.5361635e-05 -395.39194 0 795500 -395.39194 -395.39194 -9.0705417e-07 -3.73761e-06 1.1251075e-06 -1.0866001e-07 -395.39194 0 795600 -395.39194 -395.39194 1.0731635e-09 7.268628e-09 -6.2361033e-09 2.1869657e-09 -395.39194 0 795700 -395.39194 -395.39194 -1.0265229e-09 -9.5743272e-10 -1.287825e-09 -8.3431113e-10 -395.39194 0 795800 -395.39194 -395.39194 -5.6435201e-09 -7.2151106e-09 -4.3574103e-10 -9.2797088e-09 -395.39194 0 795805 -395.39194 -395.39194 4.5068724e-10 -1.8311678e-09 3.2891749e-10 2.8543121e-09 -395.39194 0 Loop time of 1.76862 on 1 procs for 1192 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.391223593 -395.391943364 -395.391943364 Force two-norm initial, final = 0.394918 4.31413e-12 Force max component initial, final = 0.305347 3.42414e-12 Final line search alpha, max atom move = 1 3.42414e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5663 | 1.5663 | 1.5663 | 0.0 | 88.56 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 1.09 Comm | 0.040649 | 0.040649 | 0.040649 | 0.0 | 2.30 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.08 Other | | 0.1407 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 36 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 : 795805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795805 -395.34394 -395.34394 206.37287 128.80668 175.38205 314.9299 -395.34394 0 795900 -395.34493 -395.34493 6.2602004 5.0334509 5.8268479 7.9203023 -395.34493 0 796000 -395.34494 -395.34494 -0.0093979859 -0.21638981 0.52139308 -0.33319723 -395.34494 0 796100 -395.34494 -395.34494 -0.17399915 -0.22497644 0.10375523 -0.40077623 -395.34494 0 796200 -395.34494 -395.34494 -0.14128309 -0.15773237 -0.50139728 0.23528039 -395.34494 0 796300 -395.34494 -395.34494 -0.14688238 -0.24894703 -0.12958589 -0.062114215 -395.34494 0 796400 -395.34494 -395.34494 0.020707911 -0.018519156 -0.0019174104 0.0825603 -395.34494 0 796500 -395.34494 -395.34494 0.080775055 0.042960661 0.2097284 -0.0103639 -395.34494 0 796600 -395.34494 -395.34494 -0.002210362 0.0027386891 -0.0029299389 -0.0064398364 -395.34494 0 796700 -395.34494 -395.34494 -6.2752885e-05 -0.00014562712 -0.00012488714 8.2255606e-05 -395.34494 0 796800 -395.34494 -395.34494 3.9892826e-05 -8.0332334e-05 9.8444682e-05 0.00010156613 -395.34494 0 796855 -395.34494 -395.34494 3.9880695e-06 4.3822193e-05 -1.15813e-06 -3.0699855e-05 -395.34494 0 Loop time of 1.51861 on 1 procs for 1050 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343943265 -395.344941668 -395.344941668 Force two-norm initial, final = 0.468719 7.40599e-08 Force max component initial, final = 0.377857 5.25908e-08 Final line search alpha, max atom move = 1 5.25908e-08 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 85.61 Neigh | 0.036472 | 0.036472 | 0.036472 | 0.0 | 2.40 Comm | 0.058931 | 0.058931 | 0.058931 | 0.0 | 3.88 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1218 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 796855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796855 -395.28548 -395.28548 240.18577 157.19806 165.30422 398.05504 -395.28548 0 796900 -395.28714 -395.28714 9.0237 7.6238696 13.270744 6.1764867 -395.28714 0 797000 -395.28721 -395.28721 -0.35158926 -1.0261896 0.054148665 -0.082726854 -395.28721 0 797100 -395.28721 -395.28721 0.17348959 0.49684585 -0.16211854 0.18574147 -395.28721 0 797200 -395.28721 -395.28721 0.017802869 -0.031772009 0.062752026 0.022428591 -395.28721 0 797300 -395.28721 -395.28721 0.00038610262 0.00066650102 0.00013769302 0.0003541138 -395.28721 0 797382 -395.28721 -395.28721 6.6639717e-08 -2.2150102e-07 -5.9318227e-08 4.807384e-07 -395.28721 0 Loop time of 0.752763 on 1 procs for 527 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.28547988 -395.287213062 -395.287213062 Force two-norm initial, final = 0.563017 2.68563e-09 Force max component initial, final = 0.477705 5.94016e-10 Final line search alpha, max atom move = 1 5.94016e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64547 | 0.64547 | 0.64547 | 0.0 | 85.75 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 4.42 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.52 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.08 Other | | 0.05435 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 60 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 : 797382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797382 -395.22783 -395.22783 235.87223 154.70909 144.07856 408.82904 -395.22783 0 797400 -395.22946 -395.22946 1.9721975 13.170923 -3.8565143 -3.3978159 -395.22946 0 797500 -395.22969 -395.22969 -3.5680339 -6.9761681 -7.5161475 3.788214 -395.22969 0 797600 -395.2297 -395.2297 -0.49345289 -0.4983512 -0.78050374 -0.20150373 -395.2297 0 797700 -395.2297 -395.2297 -0.12074188 -0.38047476 0.075456314 -0.057207196 -395.2297 0 797800 -395.2297 -395.2297 0.2274798 0.15327359 0.38535555 0.14381027 -395.2297 0 797900 -395.2297 -395.2297 -0.031814478 -0.023054881 -0.033171872 -0.039216682 -395.2297 0 798000 -395.2297 -395.2297 -0.00057746578 -0.0005385572 -0.00055157395 -0.00064226618 -395.2297 0 798100 -395.2297 -395.2297 4.1569206e-07 7.3671941e-07 5.768302e-08 4.5267375e-07 -395.2297 0 798200 -395.2297 -395.2297 1.3590731e-08 1.7332131e-08 1.1284522e-08 1.2155539e-08 -395.2297 0 798293 -395.2297 -395.2297 -7.3527468e-10 -1.8196604e-09 -3.0946406e-10 -7.6699553e-11 -395.2297 0 Loop time of 1.35365 on 1 procs for 911 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227833822 -395.229698013 -395.229698013 Force two-norm initial, final = 0.565557 3.08265e-12 Force max component initial, final = 0.490782 2.18491e-12 Final line search alpha, max atom move = 1 2.18491e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 83.40 Neigh | 0.055372 | 0.055372 | 0.055372 | 0.0 | 4.09 Comm | 0.037562 | 0.037562 | 0.037562 | 0.0 | 2.77 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.08 Other | | 0.1305 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 82 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 : 798293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798293 -395.17563 -395.17563 163.50813 73.764309 122.80452 293.95558 -395.17563 0 798300 -395.17623 -395.17623 -12.521484 -34.851584 -18.840146 16.127277 -395.17623 0 798400 -395.17652 -395.17652 -0.63315686 -0.043360091 -1.9668388 0.11072836 -395.17652 0 798500 -395.17652 -395.17652 -0.66125786 -0.64398943 -0.39972712 -0.94005704 -395.17652 0 798600 -395.17652 -395.17652 0.060912763 0.40932339 -0.36366838 0.13708328 -395.17652 0 798700 -395.17652 -395.17652 -0.93519148 -1.0922076 -1.3564257 -0.35694117 -395.17652 0 798800 -395.17652 -395.17652 -0.021310144 -0.02198924 -0.019691643 -0.022249549 -395.17652 0 798900 -395.17652 -395.17652 -4.230554e-05 -0.00026086908 0.0019217589 -0.0017878065 -395.17652 0 799000 -395.17652 -395.17652 6.0783438e-08 1.3455141e-07 -3.5218062e-08 8.3016963e-08 -395.17652 0 799100 -395.17652 -395.17652 8.2851643e-09 6.3213839e-10 1.0144721e-09 2.3208882e-08 -395.17652 0 799200 -395.17652 -395.17652 -2.8266839e-09 -4.7249115e-10 -5.9034521e-09 -2.1041085e-09 -395.17652 0 799246 -395.17652 -395.17652 -1.4655751e-09 -8.4031599e-10 -1.4828764e-09 -2.0735328e-09 -395.17652 0 Loop time of 1.57813 on 1 procs for 953 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 = -395.175631289 -395.176518711 -395.176518711 Force two-norm initial, final = 0.400788 3.41095e-12 Force max component initial, final = 0.352989 2.48994e-12 Final line search alpha, max atom move = 1 2.48994e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 86.13 Neigh | 0.056617 | 0.056617 | 0.056617 | 0.0 | 3.59 Comm | 0.057832 | 0.057832 | 0.057832 | 0.0 | 3.66 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.07 Other | | 0.103 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 58 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 : 799246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799246 -395.13001 -395.13001 120.39124 30.980724 103.95934 226.23365 -395.13001 0 799300 -395.13046 -395.13046 19.150136 10.018565 28.708987 18.722856 -395.13046 0 799400 -395.13049 -395.13049 0.57728271 -0.83198917 0.97020946 1.5936278 -395.13049 0 799500 -395.13049 -395.13049 -0.097103482 -0.29245788 0.034851914 -0.033704478 -395.13049 0 799600 -395.13049 -395.13049 -0.025180282 -0.035287454 -0.026158708 -0.014094684 -395.13049 0 799700 -395.13049 -395.13049 0.00029306867 0.0013562382 -0.00071313152 0.00023609927 -395.13049 0 799800 -395.13049 -395.13049 2.2222971e-05 0.00019411281 -0.00010228352 -2.5160376e-05 -395.13049 0 799900 -395.13049 -395.13049 -5.6429133e-08 1.4460781e-06 -1.9562178e-06 3.4085231e-07 -395.13049 0 800000 -395.13049 -395.13049 -2.0492169e-07 -2.3791773e-07 -2.0508162e-07 -1.7176574e-07 -395.13049 0 800027 -395.13049 -395.13049 1.9517312e-07 8.6895477e-08 2.5284529e-07 2.4577861e-07 -395.13049 0 Loop time of 1.00528 on 1 procs for 781 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 = -395.130008928 -395.130485937 -395.130485937 Force two-norm initial, final = 0.306268 4.36599e-10 Force max component initial, final = 0.271726 3.03738e-10 Final line search alpha, max atom move = 1 3.03738e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86114 | 0.86114 | 0.86114 | 0.0 | 85.66 Neigh | 0.032619 | 0.032619 | 0.032619 | 0.0 | 3.24 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 2.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.08 Other | | 0.08271 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 60 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 : 800027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800027 -395.09532 -395.09532 83.672484 9.2134381 65.876185 175.92783 -395.09532 0 800100 -395.09555 -395.09555 -1.4397304 -8.5153807 3.3468103 0.84937917 -395.09555 0 800200 -395.09556 -395.09556 -0.10853197 -0.83929141 0.8042503 -0.29055479 -395.09556 0 800300 -395.09556 -395.09556 0.0086009167 0.072081707 -0.033756732 -0.012522225 -395.09556 0 800400 -395.09556 -395.09556 -0.0055517564 0.0096409795 -0.024928923 -0.0013673253 -395.09556 0 800500 -395.09556 -395.09556 -0.00027015993 0.0014900081 -0.0037408434 0.0014403555 -395.09556 0 800600 -395.09556 -395.09556 -0.00056210428 -0.00047106522 -0.00062248083 -0.0005927668 -395.09556 0 800700 -395.09556 -395.09556 -4.0243543e-07 3.5179233e-06 -3.1539106e-06 -1.5713189e-06 -395.09556 0 800800 -395.09556 -395.09556 3.6892094e-09 -5.9915893e-10 1.1652668e-08 1.4119219e-11 -395.09556 0 800853 -395.09556 -395.09556 -3.1249559e-10 -6.5848149e-09 7.3281415e-10 4.914514e-09 -395.09556 0 Loop time of 1.17816 on 1 procs for 826 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095315238 -395.095562963 -395.095562963 Force two-norm initial, final = 0.228593 1.09533e-11 Force max component initial, final = 0.21134 7.91145e-12 Final line search alpha, max atom move = 1 7.91145e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97532 | 0.97532 | 0.97532 | 0.0 | 82.78 Neigh | 0.071202 | 0.071202 | 0.071202 | 0.0 | 6.04 Comm | 0.028438 | 0.028438 | 0.028438 | 0.0 | 2.41 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.08 Other | | 0.1021 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 38 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 : 800853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800853 -395.07483 -395.07483 39.68978 -8.6651976 7.1030457 120.63149 -395.07483 0 800900 -395.07491 -395.07491 -0.13528789 -2.0914228 5.1195703 -3.4340111 -395.07491 0 801000 -395.07492 -395.07492 -0.18991601 -0.2569034 -0.27774717 -0.03509746 -395.07492 0 801100 -395.07492 -395.07492 -0.049013829 -0.015953023 -0.055195872 -0.075892591 -395.07492 0 801200 -395.07492 -395.07492 -0.00093298857 -0.0015895031 -0.0044925718 0.0032831091 -395.07492 0 801300 -395.07492 -395.07492 -5.5668493e-08 1.108011e-06 -9.8712551e-07 -2.8789096e-07 -395.07492 0 801386 -395.07492 -395.07492 1.1270226e-09 2.2159533e-09 1.3798472e-09 -2.1473269e-10 -395.07492 0 Loop time of 1.08045 on 1 procs for 533 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074834658 -395.07492281 -395.07492281 Force two-norm initial, final = 0.146433 1.2197e-11 Force max component initial, final = 0.144931 2.66257e-12 Final line search alpha, max atom move = 1 2.66257e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94386 | 0.94386 | 0.94386 | 0.0 | 87.36 Neigh | 0.026494 | 0.026494 | 0.026494 | 0.0 | 2.45 Comm | 0.02533 | 0.02533 | 0.02533 | 0.0 | 2.34 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.08402 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 22 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 : 801386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801386 -395.06964 -395.06964 -6.9498691 -27.630874 -50.88942 57.670687 -395.06964 0 801400 -395.06968 -395.06968 7.6227701 13.03051 1.7118365 8.1259635 -395.06968 0 801500 -395.06969 -395.06969 0.21638043 -0.04396333 0.17331337 0.51979126 -395.06969 0 801600 -395.06969 -395.06969 0.62384729 1.0635469 0.1150498 0.69294514 -395.06969 0 801700 -395.06969 -395.06969 0.062350946 0.1071384 0.088740254 -0.0088258108 -395.06969 0 801800 -395.06969 -395.06969 -0.0015117797 -0.0017902887 -0.0056366085 0.0028915581 -395.06969 0 801900 -395.06969 -395.06969 0.0032613848 0.0029017142 0.0046769386 0.0022055015 -395.06969 0 802000 -395.06969 -395.06969 -3.5397249e-07 -4.0674476e-07 1.7788667e-06 -2.4340394e-06 -395.06969 0 802100 -395.06969 -395.06969 5.6631078e-07 8.0336957e-07 5.1533674e-07 3.8022603e-07 -395.06969 0 802106 -395.06969 -395.06969 2.3491457e-07 4.5174343e-07 4.032681e-07 -1.5026782e-07 -395.06969 0 Loop time of 1.56041 on 1 procs for 720 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069643189 -395.069685754 -395.069685754 Force two-norm initial, final = 0.100053 7.52621e-10 Force max component initial, final = 0.0692918 5.42789e-10 Final line search alpha, max atom move = 1 5.42789e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3147 | 1.3147 | 1.3147 | 0.0 | 84.26 Neigh | 0.0062401 | 0.0062401 | 0.0062401 | 0.0 | 0.40 Comm | 0.06988 | 0.06988 | 0.06988 | 0.0 | 4.48 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.1685 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 802106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802106 -395.07862 -395.07862 -51.373605 -52.243623 -86.77813 -15.099062 -395.07862 0 802200 -395.07875 -395.07875 -0.11995688 0.15984418 1.2295201 -1.7492349 -395.07875 0 802300 -395.07875 -395.07875 0.079872442 -1.089127 0.64597107 0.68277329 -395.07875 0 802400 -395.07875 -395.07875 -0.4248917 -0.56329178 -0.8096814 0.09829808 -395.07875 0 802500 -395.07875 -395.07875 0.018511244 0.11069785 -0.034814609 -0.020349511 -395.07875 0 802600 -395.07875 -395.07875 -0.00066987169 -0.00032391539 -0.000466597 -0.0012191027 -395.07875 0 802700 -395.07875 -395.07875 -4.339827e-05 -4.4505797e-05 -5.2346455e-05 -3.3342556e-05 -395.07875 0 802800 -395.07875 -395.07875 -1.3827991e-08 -1.2230389e-07 -1.0821866e-07 1.8903858e-07 -395.07875 0 802900 -395.07875 -395.07875 -3.6217235e-08 2.2796319e-09 -1.609385e-07 5.0007163e-08 -395.07875 0 802931 -395.07875 -395.07875 -2.8119754e-09 -4.7419134e-09 -2.32325e-09 -1.3707628e-09 -395.07875 0 Loop time of 1.24904 on 1 procs for 825 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078616507 -395.078752525 -395.078752525 Force two-norm initial, final = 0.128896 8.77533e-12 Force max component initial, final = 0.104264 5.69722e-12 Final line search alpha, max atom move = 1 5.69722e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 87.61 Neigh | 0.010646 | 0.010646 | 0.010646 | 0.0 | 0.85 Comm | 0.040726 | 0.040726 | 0.040726 | 0.0 | 3.26 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.08 Other | | 0.1022 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802931 -395.09911 -395.09911 -107.08312 -97.747015 -112.1269 -111.37543 -395.09911 0 803000 -395.09957 -395.09957 2.7662376 4.402982 2.0047198 1.8910111 -395.09957 0 803100 -395.09957 -395.09957 -0.041854968 -0.081771204 -0.24427653 0.20048283 -395.09957 0 803200 -395.09957 -395.09957 -0.29065684 -0.59688043 -0.17662051 -0.098469572 -395.09957 0 803300 -395.09957 -395.09957 0.0087422174 0.086865612 -0.25204258 0.19140362 -395.09957 0 803400 -395.09957 -395.09957 0.0051294388 0.0057149856 0.008285888 0.0013874428 -395.09957 0 803500 -395.09957 -395.09957 -4.6987339e-06 1.8668029e-05 6.0097085e-05 -9.2861316e-05 -395.09957 0 803600 -395.09957 -395.09957 -2.0419962e-08 1.9210096e-08 -9.5709285e-08 1.5239303e-08 -395.09957 0 803647 -395.09957 -395.09957 4.4783965e-09 -1.2581235e-09 4.8973374e-09 9.7959756e-09 -395.09957 0 Loop time of 0.913025 on 1 procs for 716 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099108086 -395.099573553 -395.099573553 Force two-norm initial, final = 0.23218 1.44629e-11 Force max component initial, final = 0.134708 1.17675e-11 Final line search alpha, max atom move = 1 1.17675e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79019 | 0.79019 | 0.79019 | 0.0 | 86.55 Neigh | 0.017036 | 0.017036 | 0.017036 | 0.0 | 1.87 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.08 Other | | 0.07954 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803647 -395.12842 -395.12842 -190.45952 -176.5325 -144.23407 -250.61198 -395.12842 0 803700 -395.12979 -395.12979 -6.0215702 -4.3054289 -4.5646014 -9.1946803 -395.12979 0 803800 -395.12984 -395.12984 -0.33284724 -0.29790539 -0.490775 -0.20986133 -395.12984 0 803900 -395.12984 -395.12984 -0.52065211 -0.082465165 -0.79000162 -0.68948955 -395.12984 0 804000 -395.12984 -395.12984 1.2315009 0.21038469 1.5143408 1.9697772 -395.12984 0 804100 -395.12984 -395.12984 0.0007536444 3.0387867e-05 -0.0045775066 0.006808052 -395.12984 0 804200 -395.12984 -395.12984 0.015669135 0.018299458 0.014390298 0.01431765 -395.12984 0 804300 -395.12984 -395.12984 -1.2634502e-05 8.9113108e-06 2.7486542e-07 -4.7089683e-05 -395.12984 0 804367 -395.12984 -395.12984 -0.0001783872 -0.00034246163 -0.00028887992 9.617996e-05 -395.12984 0 Loop time of 1.30381 on 1 procs for 720 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128415633 -395.129836904 -395.129836904 Force two-norm initial, final = 0.419934 5.54521e-07 Force max component initial, final = 0.301029 4.1129e-07 Final line search alpha, max atom move = 1 4.1129e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 85.42 Neigh | 0.049783 | 0.049783 | 0.049783 | 0.0 | 3.82 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 1.92 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1144 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 61 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 : 804367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804367 -395.16485 -395.16485 -228.6286 -195.08326 -175.64183 -315.1607 -395.16485 0 804400 -395.16644 -395.16644 15.457363 9.7591705 8.8969058 27.716012 -395.16644 0 804500 -395.16656 -395.16656 -10.89605 -8.8242973 -12.103135 -11.760718 -395.16656 0 804600 -395.16656 -395.16656 0.13805571 0.09986052 0.19481818 0.11948842 -395.16656 0 804700 -395.16656 -395.16656 0.017819341 0.045645884 -0.014822403 0.022634543 -395.16656 0 804800 -395.16656 -395.16656 8.7249056e-05 -0.0017598056 -0.00045519837 0.0024767512 -395.16656 0 804837 -395.16656 -395.16656 -0.0001388125 0.00043336093 -0.00059773668 -0.00025206176 -395.16656 0 Loop time of 1.22523 on 1 procs for 470 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164848977 -395.166564631 -395.166564631 Force two-norm initial, final = 0.506606 9.40749e-07 Force max component initial, final = 0.378443 7.17509e-07 Final line search alpha, max atom move = 1 7.17509e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 83.07 Neigh | 0.065819 | 0.065819 | 0.065819 | 0.0 | 5.37 Comm | 0.046691 | 0.046691 | 0.046691 | 0.0 | 3.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.04 Other | | 0.09429 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804837 -395.19861 -395.19861 -184.96688 -123.80814 -191.32205 -239.77046 -395.19861 0 804900 -395.19946 -395.19946 1.1766444 0.60405921 0.84732917 2.0785449 -395.19946 0 805000 -395.19949 -395.19949 0.25809874 0.213383 0.27026196 0.29065125 -395.19949 0 805100 -395.19949 -395.19949 -0.34352468 -0.032297561 -0.6658686 -0.33240787 -395.19949 0 805200 -395.19949 -395.19949 -0.29985427 -0.058179336 -0.40372 -0.43766346 -395.19949 0 805300 -395.19949 -395.19949 0.045365506 0.0069616003 0.059602412 0.069532506 -395.19949 0 805400 -395.19949 -395.19949 0.010997492 -0.017541947 0.022481717 0.028052706 -395.19949 0 805500 -395.19949 -395.19949 0.031764209 0.013629508 0.040007766 0.041655352 -395.19949 0 805600 -395.19949 -395.19949 5.6367705e-06 0.000239087 -0.00036684473 0.00014466805 -395.19949 0 805700 -395.19949 -395.19949 -2.4455724e-09 -6.1911097e-08 4.5061455e-08 9.5129243e-09 -395.19949 0 805800 -395.19949 -395.19949 -5.2536222e-09 1.3315691e-08 -2.6786039e-08 -2.2905187e-09 -395.19949 0 805840 -395.19949 -395.19949 -1.6689388e-08 -2.1862816e-08 -1.088128e-08 -1.7324068e-08 -395.19949 0 Loop time of 1.65618 on 1 procs for 1003 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198613478 -395.199487849 -395.199487849 Force two-norm initial, final = 0.406673 3.61241e-11 Force max component initial, final = 0.287818 2.62376e-11 Final line search alpha, max atom move = 1 2.62376e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 87.66 Neigh | 0.050194 | 0.050194 | 0.050194 | 0.0 | 3.03 Comm | 0.056052 | 0.056052 | 0.056052 | 0.0 | 3.38 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.06 Other | | 0.09695 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 805840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805840 -395.21976 -395.21976 -146.57272 -62.459421 -184.51501 -192.74374 -395.21976 0 805900 -395.22031 -395.22031 -10.438012 1.6857967 -10.897328 -22.102504 -395.22031 0 806000 -395.22032 -395.22032 -1.2144645 -1.5461467 -2.2710952 0.17384838 -395.22032 0 806100 -395.22032 -395.22032 -0.43598671 0.13754608 -0.78172815 -0.66377807 -395.22032 0 806200 -395.22032 -395.22032 -0.86322828 -0.74202257 -1.0080101 -0.83965211 -395.22032 0 806300 -395.22032 -395.22032 -0.015161061 -0.013295734 -0.016648765 -0.015538684 -395.22032 0 806400 -395.22032 -395.22032 0.00043429243 4.9129209e-05 0.00047817999 0.00077556808 -395.22032 0 806500 -395.22032 -395.22032 2.1096287e-08 5.1084033e-07 -3.7628657e-08 -4.0992281e-07 -395.22032 0 806600 -395.22032 -395.22032 -2.1208984e-07 -2.3884508e-07 -2.2247636e-07 -1.7494809e-07 -395.22032 0 806654 -395.22032 -395.22032 -1.6252775e-09 -1.2631476e-09 -9.0783849e-10 -2.7048464e-09 -395.22032 0 Loop time of 1.09702 on 1 procs for 814 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.219756679 -395.220318798 -395.220318798 Force two-norm initial, final = 0.335976 5.80456e-12 Force max component initial, final = 0.23131 3.24582e-12 Final line search alpha, max atom move = 1 3.24582e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95456 | 0.95456 | 0.95456 | 0.0 | 87.01 Neigh | 0.026202 | 0.026202 | 0.026202 | 0.0 | 2.39 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 2.37 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.08931 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 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 : 806654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806654 -395.22631 -395.22631 -77.804255 47.00219 -150.53577 -129.87918 -395.22631 0 806700 -395.22659 -395.22659 21.191747 22.871216 19.873092 20.830933 -395.22659 0 806800 -395.2266 -395.2266 1.4251188 0.35131999 1.523202 2.4008344 -395.2266 0 806900 -395.2266 -395.2266 0.94883869 0.62039656 0.55273137 1.6733881 -395.2266 0 807000 -395.2266 -395.2266 0.33805341 0.45632573 -0.038856327 0.59669081 -395.2266 0 807100 -395.22661 -395.22661 -0.0072508841 0.050757849 -0.058945522 -0.013564979 -395.22661 0 807200 -395.22661 -395.22661 0.029906809 0.028877447 0.043001993 0.017840985 -395.22661 0 807300 -395.22661 -395.22661 -0.0050872749 -0.0025209093 -0.010167817 -0.0025730981 -395.22661 0 807400 -395.22661 -395.22661 -0.00053475052 -0.00055580541 -0.00062840071 -0.00042004544 -395.22661 0 807500 -395.22661 -395.22661 -1.0196448e-08 2.4931012e-09 -4.5186755e-09 -2.8563768e-08 -395.22661 0 807600 -395.22661 -395.22661 -1.9888858e-08 -1.5014578e-08 -2.6029793e-08 -1.8622201e-08 -395.22661 0 807660 -395.22661 -395.22661 2.9956802e-10 9.7193751e-12 1.6899465e-10 7.1999003e-10 -395.22661 0 Loop time of 1.26441 on 1 procs for 1006 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.226314554 -395.226605224 -395.226605224 Force two-norm initial, final = 0.249543 1.89795e-12 Force max component initial, final = 0.18062 8.63877e-13 Final line search alpha, max atom move = 1 8.63877e-13 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 86.38 Neigh | 0.027694 | 0.027694 | 0.027694 | 0.0 | 2.19 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 2.46 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.1121 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 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 : 807660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807660 -395.21758 -395.21758 33.179547 207.66317 -109.98208 1.8575424 -395.21758 0 807700 -395.21767 -395.21767 0.34754724 -0.77007219 1.8260983 -0.013384426 -395.21767 0 807800 -395.21767 -395.21767 0.60269856 0.8198079 0.58606349 0.40222429 -395.21767 0 807900 -395.21767 -395.21767 0.027400065 0.17885489 -0.042888063 -0.053766635 -395.21767 0 808000 -395.21767 -395.21767 0.22212565 0.27049055 0.26387916 0.13200724 -395.21767 0 808100 -395.21767 -395.21767 0.00014170655 -0.00064747673 0.0020895108 -0.0010169144 -395.21767 0 808200 -395.21767 -395.21767 0.0020129253 0.0018015851 0.0025213093 0.0017158815 -395.21767 0 808300 -395.21767 -395.21767 9.2517431e-05 -0.00034284832 0.0009400851 -0.00031968449 -395.21767 0 808400 -395.21767 -395.21767 -1.5774071e-07 -1.0813471e-06 -1.2870258e-06 1.8951507e-06 -395.21767 0 808500 -395.21767 -395.21767 -2.508701e-08 -6.0415146e-08 -7.7490477e-10 -1.4070978e-08 -395.21767 0 808600 -395.21767 -395.21767 6.2575856e-09 2.5540513e-09 8.7775501e-09 7.4411554e-09 -395.21767 0 808648 -395.21767 -395.21767 -2.4638656e-09 -2.4512227e-09 -3.0801649e-09 -1.8602093e-09 -395.21767 0 Loop time of 1.71767 on 1 procs for 988 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217580394 -395.21767009 -395.21767009 Force two-norm initial, final = 0.282436 5.36037e-12 Force max component initial, final = 0.249134 3.69628e-12 Final line search alpha, max atom move = 1 3.69628e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4578 | 1.4578 | 1.4578 | 0.0 | 84.87 Neigh | 0.0054138 | 0.0054138 | 0.0054138 | 0.0 | 0.32 Comm | 0.099746 | 0.099746 | 0.099746 | 0.0 | 5.81 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.06 Other | | 0.1534 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 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 : 808648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808648 -395.19196 -395.19196 158.91524 349.43695 -64.971428 192.2802 -395.19196 0 808700 -395.19265 -395.19265 5.1818895 7.2289015 5.10293 3.213837 -395.19265 0 808800 -395.1927 -395.1927 -0.58113672 1.1618583 -1.4371891 -1.4680794 -395.1927 0 808900 -395.1927 -395.1927 0.091265182 0.34966519 0.12795372 -0.20382336 -395.1927 0 809000 -395.1927 -395.1927 0.037241435 0.19822747 -0.11485881 0.028355643 -395.1927 0 809100 -395.1927 -395.1927 -0.067059488 0.10226389 0.1883517 -0.49179405 -395.1927 0 809200 -395.1927 -395.1927 0.14124025 0.16050823 0.10935552 0.153857 -395.1927 0 809300 -395.1927 -395.1927 -0.016947342 0.034345209 -0.087666092 0.0024788568 -395.1927 0 809400 -395.1927 -395.1927 -0.39329715 -0.22498285 -0.34040267 -0.61450594 -395.1927 0 809447 -395.1927 -395.1927 0.017068064 0.052997892 0.0077963629 -0.0095900612 -395.1927 0 Loop time of 1.17741 on 1 procs for 799 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.191956857 -395.192696787 -395.192696787 Force two-norm initial, final = 0.490005 6.58278e-05 Force max component initial, final = 0.419239 6.35755e-05 Final line search alpha, max atom move = 1 6.35755e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 85.08 Neigh | 0.050969 | 0.050969 | 0.050969 | 0.0 | 4.33 Comm | 0.030768 | 0.030768 | 0.030768 | 0.0 | 2.61 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.08 Other | | 0.09282 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809447 -395.1523 -395.1523 249.79791 390.80032 -6.6772314 365.27064 -395.1523 0 809500 -395.15459 -395.15459 -9.895196 7.3603515 -16.568636 -20.477303 -395.15459 0 809600 -395.15471 -395.15471 6.1530815 10.698764 2.4201131 5.3403676 -395.15471 0 809700 -395.15471 -395.15471 3.028927 2.5608947 3.6244456 2.9014408 -395.15471 0 809800 -395.15471 -395.15471 9.3944874e-05 -0.0038985934 0.00021338715 0.0039670409 -395.15471 0 809900 -395.15471 -395.15471 -3.367619e-06 -3.0709796e-06 -3.4430703e-06 -3.5888072e-06 -395.15471 0 809966 -395.15471 -395.15471 -5.715472e-09 -1.1661226e-08 -5.6175606e-09 1.3237061e-10 -395.15471 0 Loop time of 1.01982 on 1 procs for 519 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152297236 -395.154712154 -395.154712154 Force two-norm initial, final = 0.655761 5.09185e-11 Force max component initial, final = 0.468978 1.39951e-11 Final line search alpha, max atom move = 1 1.39951e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79562 | 0.79562 | 0.79562 | 0.0 | 78.02 Neigh | 0.09986 | 0.09986 | 0.09986 | 0.0 | 9.79 Comm | 0.051534 | 0.051534 | 0.051534 | 0.0 | 5.05 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.04 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.06 Other | | 0.07185 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 86 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 : 809966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809966 -395.10549 -395.10549 271.81485 343.53377 37.179027 434.73176 -395.10549 0 810000 -395.10855 -395.10855 -51.649908 0.3839494 -114.5004 -40.833271 -395.10855 0 810100 -395.10885 -395.10885 -1.3478834 0.61976019 -7.8701166 3.2067063 -395.10885 0 810200 -395.10886 -395.10886 -0.13442345 -0.10934298 -0.082663326 -0.21126406 -395.10886 0 810300 -395.10887 -395.10887 0.054542543 0.086591267 0.1231537 -0.046117337 -395.10887 0 810400 -395.10887 -395.10887 0.00059505699 0.0080861216 0.0033109941 -0.0096119448 -395.10887 0 810500 -395.10887 -395.10887 -0.003212378 0.016004323 0.0036903486 -0.029331805 -395.10887 0 810600 -395.10887 -395.10887 -0.065712429 -0.062339111 -0.07589786 -0.058900315 -395.10887 0 810700 -395.10887 -395.10887 -0.050988236 -0.057921521 -0.05154281 -0.043500378 -395.10887 0 810757 -395.10887 -395.10887 -0.0054794352 -0.0042513899 -0.006121033 -0.0060658827 -395.10887 0 Loop time of 1.67357 on 1 procs for 791 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105491762 -395.108865283 -395.108865283 Force two-norm initial, final = 0.686335 1.16559e-05 Force max component initial, final = 0.521913 7.35298e-06 Final line search alpha, max atom move = 1 7.35298e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 90.23 Neigh | 0.045813 | 0.045813 | 0.045813 | 0.0 | 2.74 Comm | 0.02669 | 0.02669 | 0.02669 | 0.0 | 1.59 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.09001 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 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 : 810757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810757 -395.0537 -395.0537 191.15582 160.21577 40.707373 372.54432 -395.0537 0 810800 -395.05625 -395.05625 29.762564 75.931789 12.530176 0.82572623 -395.05625 0 810900 -395.05635 -395.05635 -15.093438 -14.229761 -13.054343 -17.99621 -395.05635 0 811000 -395.05637 -395.05637 -0.24945361 0.14072198 -0.29850084 -0.59058196 -395.05637 0 811100 -395.05637 -395.05637 0.0030966875 0.010135464 0.00094237061 -0.0017877724 -395.05637 0 811200 -395.05637 -395.05637 1.1611947e-06 3.5243349e-06 6.5698511e-06 -6.610602e-06 -395.05637 0 811270 -395.05637 -395.05637 1.9322283e-06 1.6869982e-06 2.0536336e-06 2.056053e-06 -395.05637 0 Loop time of 1.29581 on 1 procs for 513 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.05370191 -395.056369499 -395.056369499 Force two-norm initial, final = 0.511724 4.08828e-09 Force max component initial, final = 0.447458 2.46945e-09 Final line search alpha, max atom move = 1 2.46945e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 85.67 Neigh | 0.074167 | 0.074167 | 0.074167 | 0.0 | 5.72 Comm | 0.034314 | 0.034314 | 0.034314 | 0.0 | 2.65 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.04 Other | | 0.07658 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 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 : 811270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811270 -394.99571 -394.99571 99.569533 -76.667414 50.067799 325.30821 -394.99571 0 811300 -394.99803 -394.99803 0.35542014 -7.7150981 -1.4237886 10.205147 -394.99803 0 811400 -394.99818 -394.99818 -0.38359167 -1.5514381 0.36057327 0.040089852 -394.99818 0 811500 -394.9982 -394.9982 0.014236913 0.025571251 0.035220469 -0.018080982 -394.9982 0 811600 -394.9982 -394.9982 -0.096774776 -0.1441581 -0.19401776 0.047851528 -394.9982 0 811700 -394.9982 -394.9982 -8.4848765e-05 -0.00035910316 -7.3522029e-05 0.0001780789 -394.9982 0 811800 -394.9982 -394.9982 -1.4649851e-05 -1.7972816e-05 -1.2470788e-05 -1.3505949e-05 -394.9982 0 811877 -394.9982 -394.9982 2.130467e-09 6.4581015e-08 -8.0295502e-09 -5.0160063e-08 -394.9982 0 Loop time of 1.14598 on 1 procs for 607 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99570541 -394.998195469 -394.998195469 Force two-norm initial, final = 0.430185 1.81702e-10 Force max component initial, final = 0.390856 7.76329e-11 Final line search alpha, max atom move = 1 7.76329e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90544 | 0.90544 | 0.90544 | 0.0 | 79.01 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 3.00 Comm | 0.078126 | 0.078126 | 0.078126 | 0.0 | 6.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.1273 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 64 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 : 811877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811877 -394.93514 -394.93514 61.685049 -222.98444 69.090123 338.94947 -394.93514 0 811900 -394.938 -394.938 24.329254 62.937604 -15.909261 25.959419 -394.938 0 812000 -394.93828 -394.93828 4.5471813 19.282152 -11.146675 5.5060671 -394.93828 0 812100 -394.93829 -394.93829 -0.061605355 0.17562642 -0.21926806 -0.14117443 -394.93829 0 812200 -394.93829 -394.93829 -0.094451618 -0.1967552 0.027267188 -0.11386684 -394.93829 0 812300 -394.93829 -394.93829 0.0023744851 -0.078234952 0.24776103 -0.16240262 -394.93829 0 812356 -394.93829 -394.93829 0.0091893294 0.011629915 0.0080787885 0.007859285 -394.93829 0 Loop time of 0.731166 on 1 procs for 479 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935138842 -394.938293372 -394.938293372 Force two-norm initial, final = 0.518314 1.95078e-05 Force max component initial, final = 0.407344 1.39862e-05 Final line search alpha, max atom move = 1 1.39862e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59045 | 0.59045 | 0.59045 | 0.0 | 80.75 Neigh | 0.052206 | 0.052206 | 0.052206 | 0.0 | 7.14 Comm | 0.033953 | 0.033953 | 0.033953 | 0.0 | 4.64 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Other | | 0.05392 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 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 : 812356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812356 -394.87803 -394.87803 69.519656 -183.59349 67.07671 325.07575 -394.87803 0 812400 -394.88087 -394.88087 -6.2837668 -42.581832 32.58611 -8.8555781 -394.88087 0 812500 -394.881 -394.881 1.8691947 3.584638 0.96466745 1.0582788 -394.881 0 812600 -394.881 -394.881 0.67138184 0.5507788 1.5266669 -0.063300209 -394.881 0 812700 -394.881 -394.881 0.6472184 0.74472285 0.054402562 1.1425298 -394.881 0 812800 -394.881 -394.881 0.082144228 0.093651899 0.12526392 0.027516865 -394.881 0 812900 -394.881 -394.881 -0.010755283 -0.04749488 -0.029488106 0.044717138 -394.881 0 813000 -394.881 -394.881 0.00079945327 0.0099855531 0.010211714 -0.017798907 -394.881 0 813078 -394.881 -394.881 0.00015340771 -0.00017989255 0.0016463331 -0.0010062174 -394.881 0 Loop time of 1.54433 on 1 procs for 722 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.878032403 -394.880999863 -394.880999863 Force two-norm initial, final = 0.481581 1.49994e-05 Force max component initial, final = 0.39076 3.85194e-06 Final line search alpha, max atom move = 1 3.85194e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2897 | 1.2897 | 1.2897 | 0.0 | 83.51 Neigh | 0.057841 | 0.057841 | 0.057841 | 0.0 | 3.75 Comm | 0.037102 | 0.037102 | 0.037102 | 0.0 | 2.40 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1588 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 50 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 : 813078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813078 -394.8711 -394.8711 41.075082 28.376872 -27.247161 122.09554 -394.8711 0 813100 -394.87125 -394.87125 -33.321584 -25.715085 -46.805574 -27.444094 -394.87125 0 813200 -394.87128 -394.87128 0.44999844 0.48102617 0.40568091 0.46328824 -394.87128 0 813300 -394.87128 -394.87128 -0.067555428 -0.41272884 -0.16119784 0.3712604 -394.87128 0 813400 -394.87128 -394.87128 -0.071160134 -0.046599395 -0.12487447 -0.042006541 -394.87128 0 813500 -394.87128 -394.87128 0.00013788819 -0.00060534366 -5.1079803e-05 0.001070088 -394.87128 0 813600 -394.87128 -394.87128 7.9701038e-05 0.00092607267 0.0025615767 -0.0032485462 -394.87128 0 813700 -394.87128 -394.87128 2.444234e-05 0.00053284612 -0.00061656321 0.00015704411 -394.87128 0 813800 -394.87128 -394.87128 9.3848153e-07 -0.00017841812 -1.366969e-05 0.00019490325 -394.87128 0 813854 -394.87128 -394.87128 8.7670986e-09 1.5437592e-07 3.4000405e-08 -1.6207503e-07 -394.87128 0 Loop time of 1.08151 on 1 procs for 776 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871104213 -394.871276715 -394.871276715 Force two-norm initial, final = 0.157106 3.04738e-10 Force max component initial, final = 0.146799 1.94858e-10 Final line search alpha, max atom move = 1 1.94858e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91689 | 0.91689 | 0.91689 | 0.0 | 84.78 Neigh | 0.023909 | 0.023909 | 0.023909 | 0.0 | 2.21 Comm | 0.027391 | 0.027391 | 0.027391 | 0.0 | 2.53 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.08 Other | | 0.1123 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 44 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 : 813854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813854 -394.81524 -394.81524 96.358661 -94.98601 66.554759 317.50723 -394.81524 0 813900 -394.81792 -394.81792 -15.626893 -44.053803 1.0896765 -3.9165534 -394.81792 0 814000 -394.81802 -394.81802 -0.15754142 -0.19726791 -0.18972315 -0.08563318 -394.81802 0 814100 -394.81802 -394.81802 -0.16460756 -0.32427065 -0.043299382 -0.12625263 -394.81802 0 814200 -394.81802 -394.81802 -0.0013093204 -0.016629648 0.0021271836 0.010574503 -394.81802 0 814300 -394.81802 -394.81802 1.0583958e-05 -1.8247196e-05 -8.4914804e-05 0.00013491387 -394.81802 0 814400 -394.81802 -394.81802 -1.975674e-09 -1.540561e-08 1.6274079e-08 -6.7954904e-09 -394.81802 0 814490 -394.81802 -394.81802 3.9327355e-08 5.8321216e-08 7.5882303e-09 5.207262e-08 -394.81802 0 Loop time of 0.868816 on 1 procs for 636 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815239837 -394.818017248 -394.818017248 Force two-norm initial, final = 0.434056 9.55616e-11 Force max component initial, final = 0.381781 7.01613e-11 Final line search alpha, max atom move = 1 7.01613e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 83.64 Neigh | 0.04466 | 0.04466 | 0.04466 | 0.0 | 5.14 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 2.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.08 Other | | 0.07448 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 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 : 814490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814490 -394.77001 -394.77001 123.77578 -27.134223 57.374809 341.08675 -394.77001 0 814500 -394.77216 -394.77216 -27.618838 -78.734367 -80.657002 76.534856 -394.77216 0 814600 -394.77285 -394.77285 -4.7048395 0.15416594 6.3435416 -20.612226 -394.77285 0 814700 -394.77285 -394.77285 0.35721549 0.46511125 0.48397661 0.1225586 -394.77285 0 814800 -394.77285 -394.77285 -0.058609349 -0.018128008 -0.2304301 0.072730062 -394.77285 0 814900 -394.77285 -394.77285 0.00032686189 0.00018038648 0.00086351636 -6.3317174e-05 -394.77285 0 815000 -394.77285 -394.77285 -2.5529683e-06 -0.00012532363 9.3578446e-05 2.408628e-05 -394.77285 0 815100 -394.77285 -394.77285 -8.5632098e-06 -9.7303743e-06 4.7263018e-06 -2.0685557e-05 -394.77285 0 815119 -394.77285 -394.77285 4.5320343e-06 5.0063798e-06 4.7215478e-06 3.8681751e-06 -394.77285 0 Loop time of 1.03286 on 1 procs for 629 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770013065 -394.772852274 -394.772852274 Force two-norm initial, final = 0.444012 9.69749e-09 Force max component initial, final = 0.410239 6.02396e-09 Final line search alpha, max atom move = 1 6.02396e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87855 | 0.87855 | 0.87855 | 0.0 | 85.06 Neigh | 0.048898 | 0.048898 | 0.048898 | 0.0 | 4.73 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 2.33 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.08041 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815119 -394.73426 -394.73426 140.98678 16.551196 43.763253 362.64588 -394.73426 0 815200 -394.73695 -394.73695 -4.1965066 6.2886238 -13.854956 -5.0231872 -394.73695 0 815300 -394.73697 -394.73697 -0.59063788 -0.39575459 -0.22749841 -1.1486607 -394.73697 0 815400 -394.73697 -394.73697 -0.73559628 0.073077628 -1.2922902 -0.98757621 -394.73697 0 815500 -394.73697 -394.73697 0.020509237 -0.048201478 0.194333 -0.08460381 -394.73697 0 815600 -394.73697 -394.73697 -0.0019869026 -0.0014178132 -0.0015894304 -0.0029534643 -394.73697 0 815700 -394.73697 -394.73697 0.00056355138 0.00083346766 0.00027868954 0.00057849696 -394.73697 0 815800 -394.73697 -394.73697 -5.6681065e-09 -2.3792669e-07 1.490526e-07 7.1869769e-08 -394.73697 0 815900 -394.73697 -394.73697 1.2721427e-08 -2.0391421e-09 2.068626e-09 3.8134798e-08 -394.73697 0 816000 -394.73697 -394.73697 -2.7639804e-09 5.5234646e-09 -2.372256e-10 -1.357818e-08 -394.73697 0 816019 -394.73697 -394.73697 -1.2907863e-09 -1.3461051e-09 -1.5789458e-09 -9.4730805e-10 -394.73697 0 Loop time of 1.27118 on 1 procs for 900 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.734258157 -394.736971043 -394.736971043 Force two-norm initial, final = 0.462945 3.40864e-12 Force max component initial, final = 0.436297 1.90013e-12 Final line search alpha, max atom move = 1 1.90013e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.063 | 1.063 | 1.063 | 0.0 | 83.62 Neigh | 0.06186 | 0.06186 | 0.06186 | 0.0 | 4.87 Comm | 0.032154 | 0.032154 | 0.032154 | 0.0 | 2.53 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.08 Other | | 0.113 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 58 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 : 816019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816019 -394.70824 -394.70824 144.86201 42.321488 24.503396 367.76115 -394.70824 0 816100 -394.71052 -394.71052 5.0824071 5.7857935 4.6944221 4.7670058 -394.71052 0 816200 -394.71054 -394.71054 1.8517578 1.121674 2.2855872 2.1480121 -394.71054 0 816300 -394.71054 -394.71054 0.026769146 0.13108792 0.1573348 -0.20811529 -394.71054 0 816400 -394.71054 -394.71054 -0.010885691 -0.031846263 0.011774716 -0.012585526 -394.71054 0 816500 -394.71054 -394.71054 -0.00015082142 -4.0577028e-06 0.00018011051 -0.00062851708 -394.71054 0 816546 -394.71054 -394.71054 -0.01231152 -0.011128185 -0.0089967007 -0.016809675 -394.71054 0 Loop time of 0.771009 on 1 procs for 527 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708238974 -394.710543547 -394.710543547 Force two-norm initial, final = 0.464452 2.67479e-05 Force max component initial, final = 0.442589 2.0229e-05 Final line search alpha, max atom move = 1 2.0229e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62203 | 0.62203 | 0.62203 | 0.0 | 80.68 Neigh | 0.053918 | 0.053918 | 0.053918 | 0.0 | 6.99 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 2.75 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.0732 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 83 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 : 816546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816546 -394.69114 -394.69114 128.66341 48.105464 1.4566804 336.42809 -394.69114 0 816600 -394.6927 -394.6927 22.629958 29.573111 39.556631 -1.2398669 -394.6927 0 816700 -394.69277 -394.69277 -0.32465901 -0.45256235 -0.13639782 -0.38501686 -394.69277 0 816800 -394.69277 -394.69277 0.011532575 -0.040154906 -0.083183772 0.1579364 -394.69277 0 816900 -394.69277 -394.69277 -0.067199148 0.02369701 -0.12122449 -0.10406997 -394.69277 0 817000 -394.69277 -394.69277 -0.0085677904 -0.01046966 -0.0071211722 -0.008112539 -394.69277 0 817096 -394.69277 -394.69277 -4.119481e-06 -0.00044799149 0.00039356593 4.2067121e-05 -394.69277 0 Loop time of 1.40048 on 1 procs for 550 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691144542 -394.692766766 -394.692766766 Force two-norm initial, final = 0.42197 7.28691e-07 Force max component initial, final = 0.405004 5.39451e-07 Final line search alpha, max atom move = 1 5.39451e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 83.95 Neigh | 0.077217 | 0.077217 | 0.077217 | 0.0 | 5.51 Comm | 0.037302 | 0.037302 | 0.037302 | 0.0 | 2.66 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.05 Other | | 0.1095 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817096 -394.6811 -394.6811 94.934929 41.011081 -18.424838 262.21854 -394.6811 0 817100 -394.6812 -394.6812 -66.855545 -135.10829 -149.50078 84.042438 -394.6812 0 817200 -394.68197 -394.68197 4.1214359 15.288046 5.1675351 -8.0912736 -394.68197 0 817300 -394.68197 -394.68197 -0.25403073 -0.10915224 -0.73062113 0.077681167 -394.68197 0 817400 -394.68197 -394.68197 -0.38624091 -0.21428212 -0.70261608 -0.24182453 -394.68197 0 817500 -394.68197 -394.68197 -0.018271276 -0.22927352 0.090398418 0.08406127 -394.68197 0 817600 -394.68197 -394.68197 0.00041090946 -0.036874001 0.02636283 0.0117439 -394.68197 0 817700 -394.68197 -394.68197 3.0718086e-05 7.9173122e-05 -6.7070529e-05 8.0051664e-05 -394.68197 0 817800 -394.68197 -394.68197 3.119489e-06 0.00010586256 -3.7516836e-05 -5.8987253e-05 -394.68197 0 817900 -394.68197 -394.68197 6.8919242e-08 2.3989172e-07 -1.6947599e-07 1.36342e-07 -394.68197 0 817990 -394.68197 -394.68197 1.0823007e-09 -1.1457497e-10 4.5483593e-09 -1.1868822e-09 -394.68197 0 Loop time of 1.21015 on 1 procs for 894 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681098997 -394.681972905 -394.681972905 Force two-norm initial, final = 0.328725 6.04475e-12 Force max component initial, final = 0.31575 5.47835e-12 Final line search alpha, max atom move = 1 5.47835e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 86.33 Neigh | 0.032693 | 0.032693 | 0.032693 | 0.0 | 2.70 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 2.93 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.07 Other | | 0.09618 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 62 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 : 817990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817990 -394.67589 -394.67589 55.857763 33.772987 -29.254551 163.05485 -394.67589 0 818000 -394.67611 -394.67611 -26.983899 -83.39807 -22.508994 24.955368 -394.67611 0 818100 -394.67621 -394.67621 -1.3928312 -1.3090117 -1.3780828 -1.4913991 -394.67621 0 818200 -394.67621 -394.67621 0.26423987 0.014161187 0.28662961 0.49192881 -394.67621 0 818300 -394.67621 -394.67621 0.069587601 0.047513704 0.06211526 0.099133838 -394.67621 0 818400 -394.67621 -394.67621 0.071969919 0.10058789 0.057502 0.057819866 -394.67621 0 818499 -394.67621 -394.67621 -0.0031614029 0.00091467434 -0.0030700042 -0.007328879 -394.67621 0 Loop time of 0.739787 on 1 procs for 509 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675890021 -394.676210244 -394.676210244 Force two-norm initial, final = 0.20822 2.66111e-05 Force max component initial, final = 0.196378 8.82618e-06 Final line search alpha, max atom move = 1 8.82618e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63816 | 0.63816 | 0.63816 | 0.0 | 86.26 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 2.70 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.34 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.06367 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 40 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 : 818499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818499 -394.67418 -394.67418 19.258095 31.352 -31.676622 58.098907 -394.67418 0 818500 -394.67419 -394.67419 -30.431747 -24.951564 -46.142228 -20.20145 -394.67419 0 818600 -394.67423 -394.67423 -1.8165056 -0.62507838 -3.0053251 -1.8191133 -394.67423 0 818700 -394.67423 -394.67423 -0.51008581 -0.18413094 -0.82064912 -0.52547736 -394.67423 0 818800 -394.67423 -394.67423 -0.1173871 -0.16672595 -0.21174542 0.026310056 -394.67423 0 818900 -394.67423 -394.67423 0.37964783 0.22468928 1.1223023 -0.20804808 -394.67423 0 819000 -394.67423 -394.67423 -0.004286374 0.025487638 -0.02907208 -0.0092746804 -394.67423 0 819100 -394.67423 -394.67423 -1.7376276e-06 -2.1773538e-06 2.6458776e-05 -2.9494305e-05 -394.67423 0 819200 -394.67423 -394.67423 -2.1973327e-06 -3.5253485e-06 -1.1980815e-06 -1.868568e-06 -394.67423 0 819300 -394.67423 -394.67423 9.7376408e-09 6.6467875e-09 1.2301108e-08 1.0265027e-08 -394.67423 0 819400 -394.67423 -394.67423 5.9118793e-09 5.3462508e-09 7.9822861e-09 4.4071009e-09 -394.67423 0 819474 -394.67423 -394.67423 5.5543749e-10 4.8170203e-10 5.2045541e-10 6.6415502e-10 -394.67423 0 Loop time of 1.93164 on 1 procs for 975 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674182087 -394.674230146 -394.674230146 Force two-norm initial, final = 0.089609 1.65585e-12 Force max component initial, final = 0.0699799 7.99953e-13 Final line search alpha, max atom move = 1 7.99953e-13 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 1.6406 | 1.6406 | 0.0 | 84.93 Neigh | 0.02503 | 0.02503 | 0.02503 | 0.0 | 1.30 Comm | 0.076088 | 0.076088 | 0.076088 | 0.0 | 3.94 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.06 Other | | 0.1885 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 23 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 : 819474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819474 -394.67578 -394.67578 -13.204954 35.117567 -28.896322 -45.836108 -394.67578 0 819500 -394.67582 -394.67582 -1.1393192 -1.9826086 -0.88892971 -0.54641934 -394.67582 0 819600 -394.67582 -394.67582 -1.0517411 -0.13416333 -0.61352024 -2.4075397 -394.67582 0 819700 -394.67582 -394.67582 -0.52073692 0.066301585 -1.2473476 -0.38116479 -394.67582 0 819800 -394.67582 -394.67582 -0.71819429 -1.0430324 -1.2105265 0.098975998 -394.67582 0 819900 -394.67582 -394.67582 -0.038968106 -0.12021979 -0.047769408 0.051084883 -394.67582 0 820000 -394.67582 -394.67582 -0.27430871 -0.19497526 -0.45216622 -0.17578465 -394.67582 0 820100 -394.67582 -394.67582 -0.037290645 -0.0027661172 -0.056713466 -0.052392351 -394.67582 0 820200 -394.67582 -394.67582 -3.0490345e-05 -0.0080909597 0.0013731764 0.0066263122 -394.67582 0 820300 -394.67582 -394.67582 -3.5772681e-05 -3.7178913e-05 -3.3130714e-05 -3.7008416e-05 -394.67582 0 820400 -394.67582 -394.67582 -3.0265799e-09 3.0354374e-09 1.1416704e-09 -1.3256847e-08 -394.67582 0 820500 -394.67582 -394.67582 6.7464246e-09 -1.0595218e-09 1.2099441e-08 9.1993549e-09 -394.67582 0 820600 -394.67582 -394.67582 8.6502158e-10 -1.8618613e-09 3.9620549e-09 4.9487118e-10 -394.67582 0 820665 -394.67582 -394.67582 7.7085449e-09 6.2886436e-09 8.0032331e-09 8.8337579e-09 -394.67582 0 Loop time of 1.72752 on 1 procs for 1191 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675778037 -394.675823576 -394.675823576 Force two-norm initial, final = 0.0794253 1.68938e-11 Force max component initial, final = 0.0552113 1.06408e-11 Final line search alpha, max atom move = 1 1.06408e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 88.47 Neigh | 0.0043242 | 0.0043242 | 0.0043242 | 0.0 | 0.25 Comm | 0.071754 | 0.071754 | 0.071754 | 0.0 | 4.15 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.07 Other | | 0.1216 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820665 -394.68137 -394.68137 -51.428661 29.194219 -29.713273 -153.76693 -394.68137 0 820700 -394.68168 -394.68168 9.0851401 -0.080687981 17.444085 9.8920233 -394.68168 0 820800 -394.6817 -394.6817 -0.92138762 -0.82032271 -1.6147997 -0.32904049 -394.6817 0 820900 -394.6817 -394.6817 -0.079629581 -0.065106718 0.043889221 -0.21767125 -394.6817 0 821000 -394.6817 -394.6817 -0.092949344 -0.1872204 0.090456571 -0.1820842 -394.6817 0 821100 -394.6817 -394.6817 -0.0095933245 -0.011558577 -0.0071275084 -0.010093888 -394.6817 0 821200 -394.6817 -394.6817 -6.878868e-05 -1.4318248e-05 8.0282938e-06 -0.00020007609 -394.6817 0 821300 -394.6817 -394.6817 -1.5229342e-08 6.7797264e-08 3.1666165e-07 -4.3014694e-07 -394.6817 0 821400 -394.6817 -394.6817 4.8021092e-08 1.7394236e-08 9.2000442e-08 3.4668598e-08 -394.6817 0 821428 -394.6817 -394.6817 -4.2105173e-08 -2.0640083e-08 -4.0625398e-08 -6.5050038e-08 -394.6817 0 Loop time of 0.885924 on 1 procs for 763 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 = -394.681371226 -394.681697736 -394.681697736 Force two-norm initial, final = 0.196552 9.66383e-11 Force max component initial, final = 0.185213 7.83574e-11 Final line search alpha, max atom move = 1 7.83574e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76224 | 0.76224 | 0.76224 | 0.0 | 86.04 Neigh | 0.026705 | 0.026705 | 0.026705 | 0.0 | 3.01 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 2.74 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.07171 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 52 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 : 821428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821428 -394.69275 -394.69275 -94.793553 13.571191 -36.245809 -261.70604 -394.69275 0 821500 -394.69365 -394.69365 -2.0496819 -8.1746167 -0.82701219 2.852583 -394.69365 0 821600 -394.69368 -394.69368 -0.38465429 -4.1227153 4.7892257 -1.8204733 -394.69368 0 821700 -394.69368 -394.69368 0.55214761 0.23285493 0.808519 0.61506891 -394.69368 0 821800 -394.69368 -394.69368 2.5009141 2.9715796 3.0934232 1.4377396 -394.69368 0 821900 -394.69368 -394.69368 -0.086913497 -0.12001799 0.076050515 -0.21677301 -394.69368 0 822000 -394.69368 -394.69368 -0.037105514 0.01299754 -0.13016805 0.0058539652 -394.69368 0 822100 -394.69368 -394.69368 -0.11534093 -0.16754746 -0.16727423 -0.011201097 -394.69368 0 822200 -394.69368 -394.69368 1.1752056e-05 8.6386713e-06 -0.00013019205 0.00015680955 -394.69368 0 822300 -394.69368 -394.69368 -2.5537017e-05 -2.4799505e-05 -2.4413888e-05 -2.7397657e-05 -394.69368 0 822400 -394.69368 -394.69368 2.8312869e-08 -1.6583155e-08 6.3155643e-08 3.8366121e-08 -394.69368 0 822466 -394.69368 -394.69368 1.1360028e-09 1.2736148e-09 1.4578293e-09 6.7656422e-10 -394.69368 0 Loop time of 1.91573 on 1 procs for 1038 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.692746608 -394.693684578 -394.693684578 Force two-norm initial, final = 0.326383 3.24248e-12 Force max component initial, final = 0.315192 1.75541e-12 Final line search alpha, max atom move = 1 1.75541e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.641 | 1.641 | 1.641 | 0.0 | 85.66 Neigh | 0.052798 | 0.052798 | 0.052798 | 0.0 | 2.76 Comm | 0.039015 | 0.039015 | 0.039015 | 0.0 | 2.04 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.07 Other | | 0.1815 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822466 -394.71267 -394.71267 -142.59481 -14.177463 -50.190516 -363.41644 -394.71267 0 822500 -394.71433 -394.71433 -16.387265 -5.7428038 -33.414501 -10.004491 -394.71433 0 822600 -394.71454 -394.71454 2.721736 -4.1385293 7.1806079 5.1231295 -394.71454 0 822700 -394.71455 -394.71455 -0.08853787 -0.11513718 -0.1106579 -0.039818535 -394.71455 0 822800 -394.71455 -394.71455 -0.27880162 -0.4399723 -0.22892206 -0.16751051 -394.71455 0 822900 -394.71455 -394.71455 0.11456016 0.14241352 0.10887895 0.092387996 -394.71455 0 823000 -394.71455 -394.71455 -0.00086871748 -0.00070467602 -0.00077050578 -0.0011309706 -394.71455 0 823100 -394.71455 -394.71455 4.6380919e-09 7.1649072e-07 -1.0385734e-07 -5.987191e-07 -394.71455 0 823200 -394.71455 -394.71455 1.8428819e-08 1.3645904e-08 1.3062261e-08 2.8578291e-08 -394.71455 0 823300 -394.71455 -394.71455 -2.5404405e-09 -1.1819204e-09 -3.6507334e-09 -2.7886678e-09 -394.71455 0 823335 -394.71455 -394.71455 -1.3583641e-09 1.9610744e-10 -4.86518e-09 5.9398023e-10 -394.71455 0 Loop time of 1.48694 on 1 procs for 869 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.712669692 -394.714553587 -394.714553587 Force two-norm initial, final = 0.453234 5.98245e-12 Force max component initial, final = 0.437601 5.8564e-12 Final line search alpha, max atom move = 1 5.8564e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 84.16 Neigh | 0.04542 | 0.04542 | 0.04542 | 0.0 | 3.05 Comm | 0.034518 | 0.034518 | 0.034518 | 0.0 | 2.32 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.1543 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823335 -394.74437 -394.74437 -185.75851 -38.521662 -67.870508 -450.88335 -394.74437 0 823400 -394.74724 -394.74724 -5.6290776 -9.495985 -2.0184404 -5.3728074 -394.74724 0 823500 -394.74736 -394.74736 2.9873638 3.6453686 4.3998263 0.91689641 -394.74736 0 823600 -394.74736 -394.74736 -0.058931343 0.39062281 -0.23932912 -0.32808772 -394.74736 0 823700 -394.74736 -394.74736 0.11124399 0.05889901 0.039594023 0.23523895 -394.74736 0 823800 -394.74736 -394.74736 0.0012603159 0.0022541217 0.00074496752 0.00078185838 -394.74736 0 823900 -394.74736 -394.74736 0.00041564684 -0.00067326547 0.00042302276 0.0014971832 -394.74736 0 824000 -394.74736 -394.74736 5.8894684e-05 0.0001800102 -1.4606347e-05 1.1280203e-05 -394.74736 0 824100 -394.74736 -394.74736 3.0136521e-05 3.0011776e-05 3.003372e-05 3.0364068e-05 -394.74736 0 824200 -394.74736 -394.74736 -6.7334647e-08 -6.1816353e-08 -9.6647112e-08 -4.3540477e-08 -394.74736 0 824300 -394.74736 -394.74736 3.2704326e-10 7.2105542e-10 1.9874064e-10 6.1333732e-11 -394.74736 0 824312 -394.74736 -394.74736 -4.14295e-10 8.5558141e-10 -3.3120906e-10 -1.7672574e-09 -394.74736 0 Loop time of 1.68034 on 1 procs for 977 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744368909 -394.747363777 -394.747363777 Force two-norm initial, final = 0.565413 3.09561e-12 Force max component initial, final = 0.542759 2.12752e-12 Final line search alpha, max atom move = 1 2.12752e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 85.59 Neigh | 0.042047 | 0.042047 | 0.042047 | 0.0 | 2.50 Comm | 0.053575 | 0.053575 | 0.053575 | 0.0 | 3.19 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.07 Other | | 0.145 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824312 -394.79067 -394.79067 -211.17926 -41.295361 -82.267444 -509.97498 -394.79067 0 824400 -394.79449 -394.79449 6.9054703 12.1018 -2.4449798 11.059591 -394.79449 0 824500 -394.79453 -394.79453 0.2053524 -1.3193052 1.2258268 0.7095356 -394.79453 0 824600 -394.79453 -394.79453 -0.30053241 -0.88075292 0.14674732 -0.16759163 -394.79453 0 824700 -394.79453 -394.79453 -0.0067008737 -0.08660099 0.14729963 -0.080801259 -394.79453 0 824792 -394.79453 -394.79453 0.044439541 0.020606163 0.067863815 0.044848646 -394.79453 0 Loop time of 0.645401 on 1 procs for 480 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 = -394.79066884 -394.794532331 -394.794532331 Force two-norm initial, final = 0.641275 0.000110537 Force max component initial, final = 0.613652 8.16234e-05 Final line search alpha, max atom move = 1 8.16234e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52588 | 0.52588 | 0.52588 | 0.0 | 81.48 Neigh | 0.049909 | 0.049909 | 0.049909 | 0.0 | 7.73 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 2.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.08 Other | | 0.05034 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824792 -394.85236 -394.85236 -209.68787 -12.023102 -88.33433 -528.70616 -394.85236 0 824800 -394.85522 -394.85522 8.6014672 25.049531 14.167792 -13.412921 -394.85522 0 824900 -394.85647 -394.85647 4.0956041 -0.51943466 6.5807302 6.2255168 -394.85647 0 825000 -394.85651 -394.85651 -0.78869875 -0.73500706 -0.8859496 -0.74513958 -394.85651 0 825100 -394.85651 -394.85651 -0.28877108 -0.49950834 -0.15657877 -0.21022615 -394.85651 0 825200 -394.85651 -394.85651 -0.044008123 -0.15898242 0.010218225 0.016739827 -394.85651 0 825300 -394.85651 -394.85651 -0.0095643643 -0.07258191 0.035175246 0.0087135718 -394.85651 0 825400 -394.85651 -394.85651 8.8025414e-05 -0.020236683 0.054450705 -0.033949946 -394.85651 0 825500 -394.85651 -394.85651 0.015938428 0.012773812 0.018085386 0.016956086 -394.85651 0 825567 -394.85651 -394.85651 -0.0012364907 -0.0012929445 -0.0012636728 -0.0011528548 -394.85651 0 Loop time of 1.53675 on 1 procs for 775 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.852359408 -394.856513936 -394.856513936 Force two-norm initial, final = 0.665001 2.64789e-06 Force max component initial, final = 0.63592 1.55436e-06 Final line search alpha, max atom move = 1 1.55436e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 84.61 Neigh | 0.097091 | 0.097091 | 0.097091 | 0.0 | 6.32 Comm | 0.02949 | 0.02949 | 0.02949 | 0.0 | 1.92 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.05 Other | | 0.1088 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 100 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 : 825567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825567 -394.92731 -394.92731 -183.64586 55.274899 -89.503616 -516.70886 -394.92731 0 825600 -394.931 -394.931 1.5737317 -15.14311 15.934656 3.929649 -394.931 0 825700 -394.9313 -394.9313 -0.63806078 -0.85785496 5.8562228 -6.9125502 -394.9313 0 825800 -394.9313 -394.9313 0.043859729 0.17273009 -0.11737315 0.076222244 -394.9313 0 825900 -394.9313 -394.9313 0.35869419 0.4846299 0.37276204 0.21869063 -394.9313 0 826000 -394.9313 -394.9313 0.0014282168 0.01880832 0.043104965 -0.057628635 -394.9313 0 826100 -394.9313 -394.9313 -0.048835656 0.087622457 0.044616099 -0.27874552 -394.9313 0 826200 -394.9313 -394.9313 -0.015158215 -0.032677571 -0.010127927 -0.0026691453 -394.9313 0 826300 -394.9313 -394.9313 2.5337045e-05 -0.0044667769 0.028090052 -0.023547264 -394.9313 0 826400 -394.9313 -394.9313 -2.444368e-06 -0.00012461596 2.6068584e-05 9.1214276e-05 -394.9313 0 826500 -394.9313 -394.9313 -9.4888488e-07 -2.9660612e-06 -1.6274603e-06 1.7468669e-06 -394.9313 0 826600 -394.9313 -394.9313 8.6257421e-08 -1.3237397e-07 5.57635e-08 3.3538273e-07 -394.9313 0 826694 -394.9313 -394.9313 -4.8894848e-09 -4.8507171e-09 -4.726535e-09 -5.0912023e-09 -394.9313 0 Loop time of 2.06777 on 1 procs for 1127 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927306636 -394.931302153 -394.931302153 Force two-norm initial, final = 0.655238 1.04088e-11 Force max component initial, final = 0.62124 6.12218e-12 Final line search alpha, max atom move = 1 6.12218e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7585 | 1.7585 | 1.7585 | 0.0 | 85.05 Neigh | 0.033187 | 0.033187 | 0.033187 | 0.0 | 1.60 Comm | 0.058733 | 0.058733 | 0.058733 | 0.0 | 2.84 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.06 Other | | 0.2158 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24112 ave 24112 max 24112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24112 Ave neighs/atom = 207.862 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 : 826694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826694 -395.01092 -395.01092 -142.31488 163.72942 -93.957163 -496.71689 -395.01092 0 826700 -395.01347 -395.01347 221.54549 190.05004 445.50871 29.077725 -395.01347 0 826800 -395.01474 -395.01474 -3.2016039 0.61656193 -11.169151 0.9477772 -395.01474 0 826900 -395.01476 -395.01476 -0.84434531 -0.10639978 -2.5018617 0.075225587 -395.01476 0 827000 -395.01476 -395.01476 -0.34522718 0.033693118 -0.1956207 -0.87375394 -395.01476 0 827100 -395.01476 -395.01476 -0.22521802 -0.27889792 -0.055595596 -0.34116054 -395.01476 0 827200 -395.01476 -395.01476 -0.01451239 -0.058683183 0.14038673 -0.12524071 -395.01476 0 827300 -395.01476 -395.01476 -0.052003173 -0.09780438 -0.05261313 -0.0055920089 -395.01476 0 827400 -395.01476 -395.01476 0.0054474597 0.0042822379 0.0067971364 0.0052630048 -395.01476 0 827500 -395.01476 -395.01476 4.5021618e-05 0.00095559056 0.0013132354 -0.0021337611 -395.01476 0 827600 -395.01476 -395.01476 -5.5572299e-07 -1.0420535e-06 -5.0130975e-07 -1.2380578e-07 -395.01476 0 827700 -395.01476 -395.01476 -5.8144809e-10 1.8389917e-08 -3.1827129e-08 1.1692867e-08 -395.01476 0 827800 -395.01476 -395.01476 -3.1786648e-09 9.1515598e-10 -1.7900206e-09 -8.6611298e-09 -395.01476 0 827853 -395.01476 -395.01476 -5.0872875e-10 -7.538613e-10 9.1883737e-10 -1.6911623e-09 -395.01476 0 Loop time of 1.94356 on 1 procs for 1159 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.010917225 -395.014756972 -395.014756972 Force two-norm initial, final = 0.659466 4.53333e-12 Force max component initial, final = 0.597005 2.03316e-12 Final line search alpha, max atom move = 1 2.03316e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 83.34 Neigh | 0.052863 | 0.052863 | 0.052863 | 0.0 | 2.72 Comm | 0.039433 | 0.039433 | 0.039433 | 0.0 | 2.03 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.06 Other | | 0.23 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 827853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827853 -395.0982 -395.0982 -144.05666 189.39706 -104.58036 -516.98667 -395.0982 0 827900 -395.10219 -395.10219 -50.47643 -101.72183 -4.5673579 -45.140102 -395.10219 0 828000 -395.10236 -395.10236 1.9082639 4.0726575 0.19849967 1.4536345 -395.10236 0 828100 -395.10237 -395.10237 -0.074270167 -0.12482521 -0.0062743246 -0.09171097 -395.10237 0 828200 -395.10237 -395.10237 0.38361873 0.60168038 0.054543972 0.49463184 -395.10237 0 828300 -395.10237 -395.10237 -0.00087313755 -0.011051412 0.014337491 -0.0059054911 -395.10237 0 828400 -395.10237 -395.10237 5.1068254e-06 -2.8387636e-05 1.7709937e-05 2.5998175e-05 -395.10237 0 828500 -395.10237 -395.10237 -1.5069124e-08 -5.0297239e-09 2.5231909e-07 -2.9249673e-07 -395.10237 0 828600 -395.10237 -395.10237 -6.8050651e-09 3.3164315e-08 -4.692091e-09 -4.888742e-08 -395.10237 0 828700 -395.10237 -395.10237 2.2191992e-09 2.7980673e-09 2.6981789e-09 1.1613514e-09 -395.10237 0 828727 -395.10237 -395.10237 6.2616098e-09 8.2103289e-09 -8.1865466e-10 1.1393155e-08 -395.10237 0 Loop time of 1.69247 on 1 procs for 874 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098199476 -395.102374046 -395.102374046 Force two-norm initial, final = 0.695564 1.699e-11 Force max component initial, final = 0.621209 1.36944e-11 Final line search alpha, max atom move = 1 1.36944e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 86.23 Neigh | 0.041486 | 0.041486 | 0.041486 | 0.0 | 2.45 Comm | 0.030333 | 0.030333 | 0.030333 | 0.0 | 1.79 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.05 Other | | 0.1601 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 828727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828727 -395.18573 -395.18573 -189.21496 36.6627 -94.74423 -509.56336 -395.18573 0 828800 -395.18939 -395.18939 -40.72787 -52.41932 -14.701887 -55.062405 -395.18939 0 828900 -395.18943 -395.18943 0.092752384 0.49605306 0.96748528 -1.1852812 -395.18943 0 829000 -395.18943 -395.18943 1.1771766 1.266987 1.0587348 1.2058081 -395.18943 0 829100 -395.18943 -395.18943 0.0047723406 0.0036808099 0.0013953168 0.009240895 -395.18943 0 829200 -395.18943 -395.18943 4.1099032e-05 6.0409502e-05 4.8584917e-05 1.4302679e-05 -395.18943 0 829300 -395.18943 -395.18943 3.0339421e-07 3.767986e-07 2.152599e-07 3.1812414e-07 -395.18943 0 829322 -395.18943 -395.18943 6.8914537e-10 -1.9570866e-09 8.4060191e-10 3.1839208e-09 -395.18943 0 Loop time of 0.820839 on 1 procs for 595 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185733059 -395.18943328 -395.18943328 Force two-norm initial, final = 0.647497 1.21676e-11 Force max component initial, final = 0.612147 3.82575e-12 Final line search alpha, max atom move = 1 3.82575e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70074 | 0.70074 | 0.70074 | 0.0 | 85.37 Neigh | 0.028503 | 0.028503 | 0.028503 | 0.0 | 3.47 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.08 Other | | 0.07062 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 58 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 : 829322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829322 -395.26728 -395.26728 -271.42434 -190.76216 -93.730828 -529.78003 -395.26728 0 829400 -395.27118 -395.27118 -14.085047 -28.586737 -5.895957 -7.7724481 -395.27118 0 829500 -395.27125 -395.27125 0.7455642 0.07129527 1.4852216 0.68017576 -395.27125 0 829600 -395.27125 -395.27125 -0.23019103 -0.24121099 -0.21270293 -0.23665916 -395.27125 0 829700 -395.27125 -395.27125 -0.0064304605 -0.0034629235 -0.0052424369 -0.010586021 -395.27125 0 829800 -395.27125 -395.27125 -0.00038301705 -0.00033418618 -0.00034731735 -0.00046754761 -395.27125 0 829831 -395.27125 -395.27125 3.0800623e-06 -4.0555115e-05 -3.1870942e-05 8.1666244e-05 -395.27125 0 Loop time of 0.719348 on 1 procs for 509 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267279604 -395.271249177 -395.271249177 Force two-norm initial, final = 0.708254 1.59246e-07 Force max component initial, final = 0.636271 9.80899e-08 Final line search alpha, max atom move = 1 9.80899e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58703 | 0.58703 | 0.58703 | 0.0 | 81.61 Neigh | 0.052594 | 0.052594 | 0.052594 | 0.0 | 7.31 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 2.57 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.07 Other | | 0.06063 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829831 -395.34057 -395.34057 -335.67229 -367.0919 -90.804434 -549.12054 -395.34057 0 829900 -395.34468 -395.34468 -2.7952311 -0.35578546 -5.2890193 -2.7408887 -395.34468 0 830000 -395.34474 -395.34474 -0.2426096 -0.080400864 -0.6861151 0.038687166 -395.34474 0 830100 -395.34474 -395.34474 0.43900303 0.58888482 0.099630987 0.62849328 -395.34474 0 830200 -395.34474 -395.34474 -0.0037564454 -0.0032639274 -0.0036744141 -0.0043309947 -395.34474 0 830300 -395.34474 -395.34474 -5.2359295e-07 6.4334363e-06 3.8813054e-06 -1.1885521e-05 -395.34474 0 830400 -395.34474 -395.34474 2.6310094e-09 2.8511301e-09 -1.2774225e-09 6.3193207e-09 -395.34474 0 830479 -395.34474 -395.34474 -1.8016293e-09 5.3519346e-10 -4.2097035e-09 -1.7303779e-09 -395.34474 0 Loop time of 1.23477 on 1 procs for 648 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.340573438 -395.344744074 -395.344744074 Force two-norm initial, final = 0.820851 5.57694e-12 Force max component initial, final = 0.659262 5.05091e-12 Final line search alpha, max atom move = 1 5.05091e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 81.14 Neigh | 0.063243 | 0.063243 | 0.063243 | 0.0 | 5.12 Comm | 0.050306 | 0.050306 | 0.050306 | 0.0 | 4.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.1185 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24007 ave 24007 max 24007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24007 Ave neighs/atom = 206.957 Neighbor list builds = 77 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 : 830479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830479 -395.40093 -395.40093 -299.79285 -408.5739 -43.588811 -447.21585 -395.40093 0 830500 -395.40321 -395.40321 27.960649 -16.751844 -0.79888229 101.43267 -395.40321 0 830600 -395.40351 -395.40351 2.9189372 2.8704622 2.9665704 2.919779 -395.40351 0 830700 -395.40351 -395.40351 0.53402851 0.10685567 1.2581295 0.23710035 -395.40351 0 830800 -395.40351 -395.40351 -0.34098084 -0.26206533 -0.37381389 -0.38706329 -395.40351 0 830900 -395.40351 -395.40351 0.0032599882 -0.0044575782 0.0062793249 0.007958218 -395.40351 0 831000 -395.40351 -395.40351 -1.8601395e-08 -4.1685773e-07 8.8337998e-07 -5.2232644e-07 -395.40351 0 831077 -395.40351 -395.40351 -6.2724596e-09 -2.3265674e-08 2.3341773e-08 -1.8893478e-08 -395.40351 0 Loop time of 0.811344 on 1 procs for 598 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.400926033 -395.403511369 -395.403511369 Force two-norm initial, final = 0.74274 1.09474e-10 Force max component initial, final = 0.536686 2.79938e-11 Final line search alpha, max atom move = 1 2.79938e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69569 | 0.69569 | 0.69569 | 0.0 | 85.75 Neigh | 0.037637 | 0.037637 | 0.037637 | 0.0 | 4.64 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 2.52 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.07 Other | | 0.05689 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831077 -395.4404 -395.4404 -204.47724 -349.44498 12.516412 -276.50316 -395.4404 0 831100 -395.44123 -395.44123 -13.66308 -67.240992 43.355303 -17.10355 -395.44123 0 831200 -395.44134 -395.44134 4.1442494 6.0641535 1.811385 4.5572097 -395.44134 0 831300 -395.44134 -395.44134 -1.6565578 -1.8245926 -2.0465524 -1.0985285 -395.44134 0 831400 -395.44134 -395.44134 -0.019387372 -0.025287015 -0.0067289408 -0.02614616 -395.44134 0 831500 -395.44134 -395.44134 -9.6179005e-05 -0.00013317091 -0.00033218022 0.00017681411 -395.44134 0 831600 -395.44134 -395.44134 -2.3821116e-07 4.8634633e-08 1.7454055e-07 -9.3780867e-07 -395.44134 0 831650 -395.44134 -395.44134 -1.6768686e-07 -1.2275959e-07 -1.1513631e-07 -2.6516469e-07 -395.44134 0 Loop time of 0.755996 on 1 procs for 573 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.440404246 -395.441343361 -395.441343361 Force two-norm initial, final = 0.541081 3.94884e-10 Force max component initial, final = 0.4192 3.18072e-10 Final line search alpha, max atom move = 1 3.18072e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67154 | 0.67154 | 0.67154 | 0.0 | 88.83 Neigh | 0.012302 | 0.012302 | 0.012302 | 0.0 | 1.63 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 2.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.05359 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 22 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 : 831650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831650 -395.45632 -395.45632 -63.19386 -190.80221 67.584768 -66.364134 -395.45632 0 831700 -395.45642 -395.45642 2.8165244 2.7913744 2.7081037 2.9500951 -395.45642 0 831800 -395.45643 -395.45643 -0.70514139 0.08629228 -1.3192967 -0.88241978 -395.45643 0 831900 -395.45643 -395.45643 -0.39284233 -0.78926602 -0.33823844 -0.051022535 -395.45643 0 832000 -395.45643 -395.45643 -0.60848951 -0.33732085 -0.69618797 -0.79195972 -395.45643 0 832100 -395.45643 -395.45643 -0.70519701 -0.53569361 -0.49178313 -1.0881143 -395.45643 0 832200 -395.45643 -395.45643 0.035567645 -0.008368908 0.085632535 0.029439308 -395.45643 0 832300 -395.45643 -395.45643 0.10108216 0.14832762 -0.0012472231 0.15616607 -395.45643 0 832400 -395.45643 -395.45643 0.036063964 0.035363249 0.032620321 0.040208323 -395.45643 0 832500 -395.45643 -395.45643 -8.5498633e-05 -6.982299e-05 -0.00013103512 -5.5637786e-05 -395.45643 0 832600 -395.45643 -395.45643 2.3875731e-07 1.3744011e-06 1.8317767e-06 -2.4899059e-06 -395.45643 0 832672 -395.45643 -395.45643 2.5491689e-08 -1.7302499e-08 3.938409e-08 5.4393475e-08 -395.45643 0 Loop time of 1.19735 on 1 procs for 1022 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.45631884 -395.456430196 -395.456430196 Force two-norm initial, final = 0.256452 8.55052e-11 Force max component initial, final = 0.228832 6.52316e-11 Final line search alpha, max atom move = 1 6.52316e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 87.63 Neigh | 0.005389 | 0.005389 | 0.005389 | 0.0 | 0.45 Comm | 0.03041 | 0.03041 | 0.03041 | 0.0 | 2.54 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1111 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832672 -395.44974 -395.44974 79.28561 -7.9958425 122.28845 123.56422 -395.44974 0 832700 -395.44997 -395.44997 11.515326 -11.243535 31.911891 13.877623 -395.44997 0 832800 -395.44999 -395.44999 -2.2357509 -2.7387952 -1.1914007 -2.7770566 -395.44999 0 832900 -395.44999 -395.44999 -0.65121474 -0.42333947 -1.0947122 -0.43559254 -395.44999 0 833000 -395.44999 -395.44999 -1.1382428 -0.70175302 -0.96751676 -1.7454586 -395.44999 0 833100 -395.44999 -395.44999 -0.072321614 0.19111602 0.37862293 -0.7867038 -395.44999 0 833200 -395.44999 -395.44999 0.08152885 0.11486423 0.04099028 0.08873204 -395.44999 0 833300 -395.44999 -395.44999 0.078156938 0.28184342 0.10215128 -0.14952389 -395.44999 0 833400 -395.44999 -395.44999 -0.082016133 -0.25587422 0.17944695 -0.16962113 -395.44999 0 833500 -395.44999 -395.44999 0.00016918991 -4.4612537e-05 0.00030814445 0.00024403783 -395.44999 0 833529 -395.44999 -395.44999 0.0001944083 0.00026435693 6.0633366e-05 0.00025823459 -395.44999 0 Loop time of 1.19065 on 1 procs for 857 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449740929 -395.449987993 -395.449987993 Force two-norm initial, final = 0.214159 5.27165e-07 Force max component initial, final = 0.148181 3.17083e-07 Final line search alpha, max atom move = 1 3.17083e-07 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 88.77 Neigh | 0.020065 | 0.020065 | 0.020065 | 0.0 | 1.69 Comm | 0.026937 | 0.026937 | 0.026937 | 0.0 | 2.26 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.07 Other | | 0.08567 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833529 -395.42195 -395.42195 178.87808 116.83217 174.56857 245.23349 -395.42195 0 833600 -395.42256 -395.42256 6.1665072 6.5394694 4.1467378 7.8133145 -395.42256 0 833700 -395.42258 -395.42258 -0.26077818 -0.14250304 -0.4392419 -0.2005896 -395.42258 0 833800 -395.42258 -395.42258 0.0062122868 0.067708373 0.044401929 -0.093473441 -395.42258 0 833900 -395.42258 -395.42258 0.0080418017 0.0089413633 0.0043644772 0.010819564 -395.42258 0 833911 -395.42258 -395.42258 -6.1449463e-06 -7.7309715e-05 -8.3096254e-05 0.00014197113 -395.42258 0 Loop time of 0.494885 on 1 procs for 382 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.421945048 -395.422577701 -395.422577701 Force two-norm initial, final = 0.394495 5.20032e-07 Force max component initial, final = 0.294115 1.7028e-07 Final line search alpha, max atom move = 1 1.7028e-07 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43405 | 0.43405 | 0.43405 | 0.0 | 87.71 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 2.73 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 2.49 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.07 Other | | 0.03461 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833911 -395.37482 -395.37482 219.75596 149.66671 199.54606 310.05512 -395.37482 0 834000 -395.37573 -395.37573 -7.6762166 -12.367085 -0.30062984 -10.360935 -395.37573 0 834100 -395.37574 -395.37574 -0.087334984 -0.070805191 0.023281112 -0.21448087 -395.37574 0 834200 -395.37574 -395.37574 0.0086952452 -0.098882924 0.038312199 0.08665646 -395.37574 0 834300 -395.37574 -395.37574 0.0053364006 0.0056071168 0.0051938049 0.0052082801 -395.37574 0 834400 -395.37574 -395.37574 2.2524182e-08 2.6460048e-07 -2.4835603e-08 -1.7219233e-07 -395.37574 0 834490 -395.37574 -395.37574 -2.0449266e-09 -1.216833e-09 -2.6543393e-09 -2.2636075e-09 -395.37574 0 Loop time of 0.666617 on 1 procs for 579 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.37482171 -395.375736774 -395.375736774 Force two-norm initial, final = 0.485199 6.1381e-12 Force max component initial, final = 0.371933 3.18468e-12 Final line search alpha, max atom move = 1 3.18468e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57871 | 0.57871 | 0.57871 | 0.0 | 86.81 Neigh | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.76 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 2.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.08 Other | | 0.05121 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 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 : 834490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834490 -395.31465 -395.31465 250.45519 164.53895 199.54968 387.27693 -395.31465 0 834500 -395.31588 -395.31588 -201.83731 -158.84852 -247.79479 -198.86861 -395.31588 0 834600 -395.31623 -395.31623 4.9756706 -1.9649774 12.30656 4.5854294 -395.31623 0 834700 -395.31623 -395.31623 -0.044011742 0.030362386 -0.14867801 -0.013719599 -395.31623 0 834800 -395.31623 -395.31623 -0.18578601 -0.39205439 -0.41722934 0.25192571 -395.31623 0 834900 -395.31623 -395.31623 0.0016251559 0.0017482588 0.033772804 -0.030645595 -395.31623 0 835000 -395.31623 -395.31623 1.9018557e-05 0.0050888689 0.0004596265 -0.0054914398 -395.31623 0 835100 -395.31623 -395.31623 -2.4391626e-05 -5.600181e-05 0.00052716009 -0.00054433316 -395.31623 0 835200 -395.31623 -395.31623 -4.9524602e-05 -8.2073377e-05 -5.6370219e-05 -1.0130209e-05 -395.31623 0 835300 -395.31623 -395.31623 8.5867862e-08 2.9721954e-08 1.0423313e-07 1.236485e-07 -395.31623 0 835362 -395.31623 -395.31623 1.7043493e-08 1.4091592e-08 1.8714948e-08 1.832394e-08 -395.31623 0 Loop time of 1.50976 on 1 procs for 872 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.314649192 -395.316232435 -395.316232435 Force two-norm initial, final = 0.569499 3.58287e-11 Force max component initial, final = 0.464684 2.24625e-11 Final line search alpha, max atom move = 1 2.24625e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 85.94 Neigh | 0.04911 | 0.04911 | 0.04911 | 0.0 | 3.25 Comm | 0.037754 | 0.037754 | 0.037754 | 0.0 | 2.50 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1243 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 50 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 : 835362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835362 -395.25352 -395.25352 265.05959 176.14082 189.6105 429.42746 -395.25352 0 835400 -395.25546 -395.25546 27.89896 44.310738 14.274957 25.111185 -395.25546 0 835500 -395.25561 -395.25561 0.26537338 0.35486831 0.19950183 0.24175 -395.25561 0 835600 -395.25561 -395.25561 -0.0033307257 0.025393262 -0.0093508507 -0.026034588 -395.25561 0 835700 -395.25561 -395.25561 -0.00069243687 -0.0037594524 0.0016267654 5.5376427e-05 -395.25561 0 835800 -395.25561 -395.25561 -2.659694e-06 -2.9316439e-06 -9.61908e-07 -4.0855301e-06 -395.25561 0 835900 -395.25561 -395.25561 -6.7271497e-09 -6.1486068e-09 -5.8796366e-09 -8.1532055e-09 -395.25561 0 835993 -395.25561 -395.25561 3.5015978e-09 2.452242e-09 5.4731617e-09 2.5793896e-09 -395.25561 0 Loop time of 0.832964 on 1 procs for 631 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253520711 -395.255611111 -395.255611111 Force two-norm initial, final = 0.614609 1.07014e-11 Force max component initial, final = 0.515421 6.57173e-12 Final line search alpha, max atom move = 1 6.57173e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70832 | 0.70832 | 0.70832 | 0.0 | 85.04 Neigh | 0.039829 | 0.039829 | 0.039829 | 0.0 | 4.78 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 2.65 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.06197 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 74 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 : 835993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835993 -395.19843 -395.19843 201.91639 102.46106 178.522 324.7661 -395.19843 0 836000 -395.1992 -395.1992 -4.8124708 -30.979293 -2.5513612 19.093241 -395.1992 0 836100 -395.19955 -395.19955 -0.17715845 1.9395455 -1.8490024 -0.62201848 -395.19955 0 836200 -395.19957 -395.19957 -0.3989826 -0.40560608 -0.6424759 -0.14886582 -395.19957 0 836300 -395.19957 -395.19957 -0.25224942 0.026999231 -0.50699071 -0.27675677 -395.19957 0 836400 -395.19957 -395.19957 -0.0014093152 -0.032505623 -0.033813443 0.06209112 -395.19957 0 836500 -395.19957 -395.19957 0.096493539 0.086788237 0.095072573 0.10761981 -395.19957 0 836600 -395.19957 -395.19957 -0.0031546007 -0.0071271537 -0.0025855294 0.00024888095 -395.19957 0 836700 -395.19957 -395.19957 0.00078172342 0.010529925 -0.0071777928 -0.0010069622 -395.19957 0 836800 -395.19957 -395.19957 -1.1798025e-07 1.3465585e-06 -1.5844481e-06 -1.160511e-07 -395.19957 0 836900 -395.19957 -395.19957 3.1256502e-09 4.0993684e-09 8.0941145e-09 -2.8165323e-09 -395.19957 0 837000 -395.19957 -395.19957 -2.3282968e-09 -3.4244558e-09 -5.1662198e-10 -3.0438126e-09 -395.19957 0 837001 -395.19957 -395.19957 5.1588454e-10 6.2398684e-10 2.0389438e-09 -1.115277e-09 -395.19957 0 Loop time of 2.02107 on 1 procs for 1008 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198428433 -395.19957003 -395.19957003 Force two-norm initial, final = 0.470256 3.12974e-12 Force max component initial, final = 0.389938 2.44871e-12 Final line search alpha, max atom move = 1 2.44871e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7501 | 1.7501 | 1.7501 | 0.0 | 86.59 Neigh | 0.068254 | 0.068254 | 0.068254 | 0.0 | 3.38 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 1.76 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.06 Other | | 0.1657 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 Neighbor list builds = 95 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 : 837001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837001 -395.15037 -395.15037 145.28347 45.909782 146.89897 243.04164 -395.15037 0 837100 -395.15096 -395.15096 -2.3174077 -2.8277211 -3.1959696 -0.92853253 -395.15096 0 837200 -395.15097 -395.15097 -0.099176088 -0.25179107 0.25033823 -0.29607543 -395.15097 0 837300 -395.15097 -395.15097 -0.32914082 -0.49341577 -0.21173441 -0.28227229 -395.15097 0 837400 -395.15097 -395.15097 0.075309923 0.16998569 0.11531213 -0.059368043 -395.15097 0 837500 -395.15097 -395.15097 0.00020010324 0.0002634479 0.00041849857 -8.1636749e-05 -395.15097 0 837600 -395.15097 -395.15097 0.00014660561 0.0011694652 0.00010089161 -0.00083053995 -395.15097 0 837700 -395.15097 -395.15097 3.1625491e-06 4.8697098e-06 8.8729032e-06 -4.2549657e-06 -395.15097 0 837800 -395.15097 -395.15097 1.1556338e-07 1.0125974e-07 1.3157065e-07 1.1385975e-07 -395.15097 0 837900 -395.15097 -395.15097 3.8094555e-09 -3.9557397e-09 5.8034729e-09 9.5806333e-09 -395.15097 0 837974 -395.15097 -395.15097 -2.377625e-09 -2.6740756e-09 -1.2812077e-09 -3.1775917e-09 -395.15097 0 Loop time of 1.47234 on 1 procs for 973 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.150369151 -395.150969402 -395.150969402 Force two-norm initial, final = 0.350733 5.27708e-12 Force max component initial, final = 0.291894 3.81639e-12 Final line search alpha, max atom move = 1 3.81639e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 85.32 Neigh | 0.081558 | 0.081558 | 0.081558 | 0.0 | 5.54 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 2.07 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1029 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24022 ave 24022 max 24022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24022 Ave neighs/atom = 207.086 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837974 -395.11405 -395.11405 91.167651 11.215639 84.193794 178.09352 -395.11405 0 838000 -395.11428 -395.11428 -15.992757 -14.033248 -9.8372199 -24.107801 -395.11428 0 838100 -395.11433 -395.11433 1.020711 -0.057168273 1.6568661 1.4624352 -395.11433 0 838200 -395.11433 -395.11433 0.75918274 0.2288041 1.3341145 0.71462962 -395.11433 0 838300 -395.11433 -395.11433 0.17904847 0.32610543 0.18394906 0.02709092 -395.11433 0 838400 -395.11433 -395.11433 -0.0078057625 0.089700008 -0.054395827 -0.058721469 -395.11433 0 838500 -395.11433 -395.11433 0.0059239705 0.0063462198 0.0027425702 0.0086831215 -395.11433 0 838600 -395.11433 -395.11433 3.9247008e-05 -2.9907913e-06 3.0112547e-05 9.0619267e-05 -395.11433 0 838700 -395.11433 -395.11433 4.3432001e-07 1.1942711e-06 2.0252684e-06 -1.9165795e-06 -395.11433 0 838800 -395.11433 -395.11433 2.8203539e-09 4.7282969e-09 1.8141198e-09 1.9186449e-09 -395.11433 0 838900 -395.11433 -395.11433 -3.6245701e-09 -5.7394221e-09 -3.7523078e-09 -1.3819802e-09 -395.11433 0 838982 -395.11433 -395.11433 1.363437e-10 -3.6359232e-10 1.1501165e-10 6.5761177e-10 -395.11433 0 Loop time of 1.72061 on 1 procs for 1008 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114048348 -395.114328434 -395.114328434 Force two-norm initial, final = 0.239813 1.1694e-12 Force max component initial, final = 0.213936 7.89943e-13 Final line search alpha, max atom move = 1 7.89943e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 87.07 Neigh | 0.025533 | 0.025533 | 0.025533 | 0.0 | 1.48 Comm | 0.052671 | 0.052671 | 0.052671 | 0.0 | 3.06 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Other | | 0.143 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 48 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 : 838982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838982 -395.09311 -395.09311 33.778185 -13.970644 3.0856589 112.21954 -395.09311 0 839000 -395.09318 -395.09318 2.8098129 -8.7527611 10.68999 6.4922096 -395.09318 0 839100 -395.0932 -395.0932 -0.041820602 -0.066808204 -0.044989896 -0.013663705 -395.0932 0 839200 -395.0932 -395.0932 0.46557743 0.2982555 0.4254206 0.67305619 -395.0932 0 839300 -395.0932 -395.0932 0.15127259 0.20722396 0.14300409 0.10358973 -395.0932 0 839400 -395.0932 -395.0932 -0.0032253756 0.006091647 -0.016464397 0.00069662276 -395.0932 0 839500 -395.0932 -395.0932 0.0012403064 0.0011512633 0.0091693502 -0.0065996942 -395.0932 0 839554 -395.0932 -395.0932 -8.0567457e-06 0.00018275667 -0.00022541868 1.8491766e-05 -395.0932 0 Loop time of 0.660717 on 1 procs for 572 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.09311478 -395.093196642 -395.093196642 Force two-norm initial, final = 0.136777 1.60208e-06 Force max component initial, final = 0.134824 4.1198e-07 Final line search alpha, max atom move = 1 4.1198e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57728 | 0.57728 | 0.57728 | 0.0 | 87.37 Neigh | 0.012262 | 0.012262 | 0.012262 | 0.0 | 1.86 Comm | 0.017462 | 0.017462 | 0.017462 | 0.0 | 2.64 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.08 Other | | 0.05304 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23938 ave 23938 max 23938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23938 Ave neighs/atom = 206.362 Neighbor list builds = 24 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 : 839554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839554 -395.08858 -395.08858 -26.740534 -41.512433 -78.130566 39.421398 -395.08858 0 839600 -395.08862 -395.08862 -0.53009711 -1.7101566 0.30367756 -0.18381228 -395.08862 0 839700 -395.08863 -395.08863 0.92632418 0.89075452 1.008009 0.88020907 -395.08863 0 839800 -395.08863 -395.08863 -0.016744008 -0.00063691844 -0.0089655086 -0.040629597 -395.08863 0 839900 -395.08863 -395.08863 6.3965797e-06 3.6438275e-06 -6.4793284e-05 8.0339196e-05 -395.08863 0 840000 -395.08863 -395.08863 1.3873369e-08 1.1687601e-08 1.2846031e-08 1.7086474e-08 -395.08863 0 840100 -395.08863 -395.08863 -1.1426885e-08 -2.1739464e-08 -1.0159415e-08 -2.3817753e-09 -395.08863 0 840179 -395.08863 -395.08863 -1.0468035e-09 6.3086201e-10 3.1762041e-09 -6.9474764e-09 -395.08863 0 Loop time of 0.725399 on 1 procs for 625 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 = -395.088575923 -395.088626286 -395.088626286 Force two-norm initial, final = 0.118471 9.45475e-12 Force max component initial, final = 0.0938735 8.34627e-12 Final line search alpha, max atom move = 1 8.34627e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6411 | 0.6411 | 0.6411 | 0.0 | 88.38 Neigh | 0.0053213 | 0.0053213 | 0.0053213 | 0.0 | 0.73 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.61 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.05934 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 840179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840179 -395.09881 -395.09881 -88.338175 -80.175539 -139.91211 -44.926876 -395.09881 0 840200 -395.09902 -395.09902 -0.3729107 -4.1916222 2.9761026 0.096787539 -395.09902 0 840300 -395.09903 -395.09903 0.45507137 0.41732173 1.1846864 -0.23679406 -395.09903 0 840400 -395.09904 -395.09904 -0.015737718 -0.014317091 -0.027860568 -0.0050354945 -395.09904 0 840500 -395.09904 -395.09904 -0.00069705425 -0.00070296018 -0.00039936477 -0.0009888378 -395.09904 0 840600 -395.09904 -395.09904 6.9105788e-07 7.8861429e-07 7.6499175e-07 5.195676e-07 -395.09904 0 840700 -395.09904 -395.09904 2.1641685e-09 2.4100844e-09 -1.5418271e-09 5.6242481e-09 -395.09904 0 840764 -395.09904 -395.09904 -4.160898e-09 -9.4358761e-10 -2.1216325e-09 -9.4174738e-09 -395.09904 0 Loop time of 0.694083 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098811438 -395.09903548 -395.09903548 Force two-norm initial, final = 0.206336 1.22287e-11 Force max component initial, final = 0.168097 1.13127e-11 Final line search alpha, max atom move = 1 1.13127e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60563 | 0.60563 | 0.60563 | 0.0 | 87.26 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.57 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 2.71 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.05799 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 840764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840764 -395.12075 -395.12075 -148.61584 -130.90646 -170.68772 -144.25333 -395.12075 0 840800 -395.12139 -395.12139 -1.4333244 -2.6849489 -2.7838635 1.1688391 -395.12139 0 840900 -395.12141 -395.12141 0.30727171 0.22858218 0.14600751 0.54722545 -395.12141 0 841000 -395.12141 -395.12141 0.11799034 0.24231477 -0.092552399 0.20420864 -395.12141 0 841100 -395.12141 -395.12141 0.21115119 0.28634264 0.027755073 0.31935586 -395.12141 0 841200 -395.12141 -395.12141 -0.0099480174 -0.11649609 0.066287046 0.020364989 -395.12141 0 841300 -395.12141 -395.12141 -0.00039483353 -2.0569208e-07 -0.00016155519 -0.0010227397 -395.12141 0 841320 -395.12141 -395.12141 -9.9567009e-06 -3.7042793e-05 -1.8570549e-05 2.574324e-05 -395.12141 0 Loop time of 0.673866 on 1 procs for 556 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120751522 -395.121413089 -395.121413089 Force two-norm initial, final = 0.319538 4.49136e-07 Force max component initial, final = 0.205043 1.20465e-07 Final line search alpha, max atom move = 1 1.20465e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58091 | 0.58091 | 0.58091 | 0.0 | 86.21 Neigh | 0.011266 | 0.011266 | 0.011266 | 0.0 | 1.67 Comm | 0.030948 | 0.030948 | 0.030948 | 0.0 | 4.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.07 Other | | 0.0501 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 841320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841320 -395.15198 -395.15198 -224.3688 -204.7933 -190.6101 -277.703 -395.15198 0 841400 -395.15362 -395.15362 -13.008414 -7.0851116 -7.88317 -24.056961 -395.15362 0 841500 -395.15365 -395.15365 0.19103532 -0.55671892 -0.19613455 1.3259594 -395.15365 0 841600 -395.15365 -395.15365 -0.31512597 -0.38613313 0.53775378 -1.0969986 -395.15365 0 841700 -395.15365 -395.15365 0.015127357 0.26036183 -0.095465835 -0.11951392 -395.15365 0 841800 -395.15365 -395.15365 0.016133587 -0.00020198638 -0.011054502 0.059657249 -395.15365 0 841900 -395.15365 -395.15365 0.0052703481 0.0046191311 0.0046923645 0.0064995488 -395.15365 0 842000 -395.15365 -395.15365 0.004435183 0.00087522579 0.0081720232 0.0042583001 -395.15365 0 842100 -395.15365 -395.15365 3.8693729e-07 -3.2687159e-06 3.157207e-06 1.2723207e-06 -395.15365 0 842200 -395.15365 -395.15365 1.9408322e-07 2.0901184e-07 2.2224047e-07 1.5099737e-07 -395.15365 0 842300 -395.15365 -395.15365 9.4770554e-10 5.1887337e-10 1.2542516e-09 1.0699917e-09 -395.15365 0 842387 -395.15365 -395.15365 -6.3880476e-12 -2.334708e-10 5.166391e-10 -3.0233245e-10 -395.15365 0 Loop time of 1.32652 on 1 procs for 1067 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151981509 -395.153647528 -395.153647528 Force two-norm initial, final = 0.486257 1.03691e-12 Force max component initial, final = 0.333515 6.20235e-13 Final line search alpha, max atom move = 1 6.20235e-13 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 86.38 Neigh | 0.038532 | 0.038532 | 0.038532 | 0.0 | 2.90 Comm | 0.036325 | 0.036325 | 0.036325 | 0.0 | 2.74 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.09 Other | | 0.1044 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 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 : 842387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842387 -395.18979 -395.18979 -233.24184 -195.0578 -209.09518 -295.57252 -395.18979 0 842400 -395.19109 -395.19109 -4.1377681 -15.592988 8.6866731 -5.5069894 -395.19109 0 842500 -395.19127 -395.19127 -0.23560054 0.90113944 -1.376118 -0.2318231 -395.19127 0 842600 -395.19128 -395.19128 -0.2367042 0.64331968 0.46401453 -1.8174468 -395.19128 0 842700 -395.19128 -395.19128 0.0096010901 0.0075478386 0.011617814 0.0096376176 -395.19128 0 842800 -395.19128 -395.19128 0.00080951743 0.00082005464 0.00084733671 0.00076116095 -395.19128 0 842900 -395.19128 -395.19128 -7.8070249e-08 -3.9929694e-07 1.2751375e-07 3.7572444e-08 -395.19128 0 843000 -395.19128 -395.19128 -1.5369297e-08 -1.4917456e-08 -2.0226237e-08 -1.0964197e-08 -395.19128 0 843072 -395.19128 -395.19128 -7.9227047e-09 -1.2530898e-08 -6.0028322e-09 -5.2343843e-09 -395.19128 0 Loop time of 0.849123 on 1 procs for 685 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189790651 -395.191276406 -395.191276406 Force two-norm initial, final = 0.505957 1.99086e-11 Force max component initial, final = 0.354845 1.50402e-11 Final line search alpha, max atom move = 1 1.50402e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72413 | 0.72413 | 0.72413 | 0.0 | 85.28 Neigh | 0.038255 | 0.038255 | 0.038255 | 0.0 | 4.51 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.55 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.08 Other | | 0.06428 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 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 : 843072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843072 -395.2224 -395.2224 -185.47077 -128.45022 -212.1089 -215.85318 -395.2224 0 843100 -395.22305 -395.22305 5.8130575 37.688586 -14.649177 -5.6002371 -395.22305 0 843200 -395.22311 -395.22311 1.7842541 2.2200341 0.9034878 2.2292405 -395.22311 0 843300 -395.22311 -395.22311 -0.079753929 -0.32369666 0.34858854 -0.26415366 -395.22311 0 843400 -395.22311 -395.22311 -0.066913242 -0.085961538 -0.029576962 -0.085201227 -395.22311 0 843453 -395.22311 -395.22311 0.010756302 0.0074705008 0.07679189 -0.051993485 -395.22311 0 Loop time of 0.479333 on 1 procs for 381 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222398525 -395.223109425 -395.223109425 Force two-norm initial, final = 0.402189 0.000114914 Force max component initial, final = 0.259052 9.21483e-05 Final line search alpha, max atom move = 1 9.21483e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38751 | 0.38751 | 0.38751 | 0.0 | 80.84 Neigh | 0.039371 | 0.039371 | 0.039371 | 0.0 | 8.21 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 3.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.07 Other | | 0.03746 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843453 -395.24154 -395.24154 -137.90946 -60.985088 -184.9236 -167.8197 -395.24154 0 843500 -395.24196 -395.24196 2.4120435 1.7968021 1.9303714 3.508957 -395.24196 0 843600 -395.24198 -395.24198 -0.33776435 0.24443105 -0.47684483 -0.78087928 -395.24198 0 843700 -395.24198 -395.24198 -0.22381023 -0.10654368 -0.32287239 -0.24201462 -395.24198 0 843800 -395.24198 -395.24198 -0.14053509 -0.23773798 -0.095806809 -0.08806049 -395.24198 0 843900 -395.24198 -395.24198 0.12752255 0.16548276 0.15561281 0.061472079 -395.24198 0 844000 -395.24198 -395.24198 0.0014769145 0.0061527251 0.010087886 -0.011809868 -395.24198 0 844100 -395.24198 -395.24198 0.0013042433 0.0045562466 -0.00055939275 -8.4123911e-05 -395.24198 0 844200 -395.24198 -395.24198 1.5009816e-05 -0.00014379974 0.00018222801 6.601181e-06 -395.24198 0 844300 -395.24198 -395.24198 1.943409e-07 1.6982965e-07 2.5484766e-07 1.5834538e-07 -395.24198 0 844385 -395.24198 -395.24198 -2.3868789e-09 -1.6422637e-09 -2.972197e-09 -2.5461759e-09 -395.24198 0 Loop time of 1.06905 on 1 procs for 932 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 = -395.241543631 -395.241977462 -395.241977462 Force two-norm initial, final = 0.314064 5.62652e-12 Force max component initial, final = 0.221877 3.56593e-12 Final line search alpha, max atom move = 1 3.56593e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92252 | 0.92252 | 0.92252 | 0.0 | 86.29 Neigh | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.45 Comm | 0.02986 | 0.02986 | 0.02986 | 0.0 | 2.79 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.09 Other | | 0.08929 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 50 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 : 844385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844385 -395.24604 -395.24604 -58.541956 59.185046 -137.31353 -97.497381 -395.24604 0 844400 -395.24619 -395.24619 22.475329 37.060785 0.62919319 29.736009 -395.24619 0 844500 -395.24622 -395.24622 -0.31345401 -0.062916406 -0.1557987 -0.72164691 -395.24622 0 844600 -395.24622 -395.24622 -0.8754283 -1.0576728 -0.72182667 -0.84678545 -395.24622 0 844700 -395.24622 -395.24622 -0.0010000719 -0.0015990518 -0.00090001747 -0.00050114645 -395.24622 0 844800 -395.24622 -395.24622 -0.00037545614 -0.0011612243 0.00055566866 -0.00052081279 -395.24622 0 844900 -395.24622 -395.24622 1.7983186e-08 1.0611989e-07 -8.8780419e-08 3.6610088e-08 -395.24622 0 845000 -395.24622 -395.24622 6.0014223e-09 8.4669471e-09 6.6153559e-09 2.9219638e-09 -395.24622 0 845059 -395.24622 -395.24622 1.396578e-09 2.954321e-10 1.5870417e-09 2.3072604e-09 -395.24622 0 Loop time of 0.741603 on 1 procs for 674 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 = -395.246036476 -395.246215808 -395.246215808 Force two-norm initial, final = 0.21709 4.13117e-12 Force max component initial, final = 0.164721 2.76779e-12 Final line search alpha, max atom move = 1 2.76779e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65042 | 0.65042 | 0.65042 | 0.0 | 87.71 Neigh | 0.005594 | 0.005594 | 0.005594 | 0.0 | 0.75 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 2.67 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06491 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845059 -395.23494 -395.23494 54.598378 218.87958 -92.737361 37.65292 -395.23494 0 845100 -395.23504 -395.23504 3.0214282 4.0559991 3.8422376 1.1660479 -395.23504 0 845200 -395.23504 -395.23504 0.34819249 -0.19714389 -0.15662351 1.3983449 -395.23504 0 845300 -395.23504 -395.23504 -0.54895554 -0.59793311 -0.97290016 -0.076033371 -395.23504 0 845400 -395.23505 -395.23505 0.1320716 0.50438395 -0.28581903 0.17764987 -395.23505 0 845500 -395.23505 -395.23505 0.011750664 -0.076137089 0.28238427 -0.17099519 -395.23505 0 845600 -395.23505 -395.23505 -0.0034962482 -0.0034682602 -0.0041862582 -0.0028342261 -395.23505 0 845700 -395.23505 -395.23505 -0.0049838413 -0.0055937152 -0.0041993361 -0.0051584727 -395.23505 0 845800 -395.23505 -395.23505 -0.000118687 -0.00013556444 -0.00011636706 -0.0001041295 -395.23505 0 845900 -395.23505 -395.23505 -1.1215579e-07 -9.4700912e-08 -1.323626e-07 -1.0940386e-07 -395.23505 0 845921 -395.23505 -395.23505 1.5747127e-09 -1.7003405e-08 -1.5032848e-09 2.3230828e-08 -395.23505 0 Loop time of 0.966795 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.234938999 -395.235045247 -395.235045247 Force two-norm initial, final = 0.289448 3.53608e-11 Force max component initial, final = 0.262544 2.78673e-11 Final line search alpha, max atom move = 1 2.78673e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85143 | 0.85143 | 0.85143 | 0.0 | 88.07 Neigh | 0.0044007 | 0.0044007 | 0.0044007 | 0.0 | 0.46 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 2.74 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.09 Other | | 0.08344 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 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 : 845921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845921 -395.20608 -395.20608 185.53237 372.47448 -43.366987 227.48962 -395.20608 0 846000 -395.20697 -395.20697 2.2046765 16.998498 -10.876447 0.49197783 -395.20697 0 846100 -395.20699 -395.20699 -3.9077841 -7.2473625 -0.95444095 -3.5215488 -395.20699 0 846200 -395.20699 -395.20699 -0.17767547 -0.11275867 -0.14658752 -0.27368021 -395.20699 0 846300 -395.20699 -395.20699 -0.031063585 0.13404619 -0.38982924 0.16259229 -395.20699 0 846400 -395.20699 -395.20699 -0.0057043581 -0.018353701 -0.013007136 0.014247763 -395.20699 0 846499 -395.20699 -395.20699 0.0057290513 0.0090626477 0.02230899 -0.014184484 -395.20699 0 Loop time of 0.664136 on 1 procs for 578 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 = -395.206081202 -395.20698946 -395.20698946 Force two-norm initial, final = 0.532468 3.5159e-05 Force max component initial, final = 0.446813 2.67757e-05 Final line search alpha, max atom move = 1 2.67757e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56304 | 0.56304 | 0.56304 | 0.0 | 84.78 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 4.53 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 2.83 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.05161 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 64 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 : 846499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846499 -395.16114 -395.16114 278.99515 429.29929 12.069221 395.61693 -395.16114 0 846500 -395.16126 -395.16126 -124.71121 -28.165838 -291.38185 -54.585949 -395.16126 0 846600 -395.16371 -395.16371 -0.50489864 -0.50546489 -0.068145557 -0.94108548 -395.16371 0 846700 -395.16372 -395.16372 -1.3503451 0.39443952 -2.2750339 -2.170441 -395.16372 0 846800 -395.16372 -395.16372 -0.024215621 -0.28596561 0.14001894 0.073299808 -395.16372 0 846900 -395.16372 -395.16372 -0.23897064 -0.20666193 -0.25634598 -0.253904 -395.16372 0 847000 -395.16372 -395.16372 -0.0087658884 -0.0047861441 -0.0081631903 -0.013348331 -395.16372 0 847100 -395.16372 -395.16372 -0.00044885726 -0.0011599913 0.00069066246 -0.00087724298 -395.16372 0 847200 -395.16372 -395.16372 -0.00038365575 -0.0012017356 0.0011821359 -0.0011313675 -395.16372 0 847300 -395.16372 -395.16372 -6.7612633e-09 -1.0874588e-08 -2.2039089e-08 1.2629887e-08 -395.16372 0 847400 -395.16372 -395.16372 6.451061e-09 8.04094e-09 5.7778816e-09 5.5343613e-09 -395.16372 0 847467 -395.16372 -395.16372 -5.4354722e-11 2.0260095e-10 -1.4429588e-09 1.0772937e-09 -395.16372 0 Loop time of 1.14305 on 1 procs for 968 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 = -395.161136379 -395.1637186 -395.1637186 Force two-norm initial, final = 0.715064 2.70831e-12 Force max component initial, final = 0.515117 1.73255e-12 Final line search alpha, max atom move = 1 1.73255e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97444 | 0.97444 | 0.97444 | 0.0 | 85.25 Neigh | 0.039486 | 0.039486 | 0.039486 | 0.0 | 3.45 Comm | 0.034518 | 0.034518 | 0.034518 | 0.0 | 3.02 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.08 Other | | 0.09345 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847467 -395.10678 -395.10678 306.1512 370.79953 61.357888 486.29618 -395.10678 0 847500 -395.11055 -395.11055 -20.25977 -14.187353 -44.436095 -2.1558626 -395.11055 0 847600 -395.11083 -395.11083 -3.4614222 12.144036 4.4258702 -26.954172 -395.11083 0 847700 -395.11084 -395.11084 -0.69996542 -1.2866811 -0.069674558 -0.74354065 -395.11084 0 847800 -395.11084 -395.11084 -0.49386986 -0.57472614 -0.22841855 -0.67846487 -395.11084 0 847900 -395.11084 -395.11084 -0.032070326 -0.19809365 -0.12827661 0.23015929 -395.11084 0 848000 -395.11084 -395.11084 -0.20804688 -0.28442886 -0.1056586 -0.23405319 -395.11084 0 848100 -395.11085 -395.11085 -0.092832354 -0.23228388 -0.021885337 -0.024327843 -395.11085 0 848200 -395.11085 -395.11085 0.049932913 0.067931275 0.048764177 0.033103287 -395.11085 0 848284 -395.11085 -395.11085 0.0098167972 0.017261588 0.010184303 0.0020045005 -395.11085 0 Loop time of 0.950842 on 1 procs for 817 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 = -395.10677818 -395.110845039 -395.110845039 Force two-norm initial, final = 0.759406 2.45257e-05 Force max component initial, final = 0.583757 2.07267e-05 Final line search alpha, max atom move = 1 2.07267e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79199 | 0.79199 | 0.79199 | 0.0 | 83.29 Neigh | 0.051899 | 0.051899 | 0.051899 | 0.0 | 5.46 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.01 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.08 Other | | 0.07733 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848284 -395.0489 -395.0489 228.77352 176.23905 70.277651 439.80384 -395.0489 0 848300 -395.052 -395.052 -87.841853 -75.010224 -123.38357 -65.131763 -395.052 0 848400 -395.0525 -395.0525 -9.3244107 -11.140689 -15.991565 -0.84097838 -395.0525 0 848500 -395.05251 -395.05251 0.57216895 1.0690776 -0.37040308 1.0178324 -395.05251 0 848600 -395.05251 -395.05251 -0.1433022 -0.046150044 -0.25980405 -0.12395249 -395.05251 0 848700 -395.05251 -395.05251 -0.0094932595 -0.096668204 0.27380748 -0.20561905 -395.05251 0 848800 -395.05251 -395.05251 0.012936196 0.0011997338 0.042444189 -0.0048353363 -395.05251 0 848900 -395.05251 -395.05251 0.01671608 0.010942118 0.010961954 0.028244168 -395.05251 0 849000 -395.05251 -395.05251 0.0012211915 0.0012265155 0.0013082551 0.0011288041 -395.05251 0 849100 -395.05251 -395.05251 4.508103e-07 7.2580957e-07 -2.3548324e-07 8.6210456e-07 -395.05251 0 849146 -395.05251 -395.05251 -1.6055639e-05 -1.6116288e-05 -1.6845733e-05 -1.5204896e-05 -395.05251 0 Loop time of 0.966437 on 1 procs for 862 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 = -395.048897224 -395.052513724 -395.052513724 Force two-norm initial, final = 0.600269 3.34663e-08 Force max component initial, final = 0.528214 2.02409e-08 Final line search alpha, max atom move = 1 2.02409e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80785 | 0.80785 | 0.80785 | 0.0 | 83.59 Neigh | 0.050313 | 0.050313 | 0.050313 | 0.0 | 5.21 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.00 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.09 Other | | 0.07823 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 100 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 : 849146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849146 -394.98752 -394.98752 132.36422 -64.958241 76.905746 385.14516 -394.98752 0 849200 -394.9908 -394.9908 -4.6072846 -2.5583599 -2.7923756 -8.4711182 -394.9908 0 849300 -394.99093 -394.99093 -1.0907695 -3.2239039 0.83977525 -0.88817968 -394.99093 0 849400 -394.99093 -394.99093 -0.86993676 -1.1953354 -1.920233 0.50575816 -394.99093 0 849500 -394.99094 -394.99094 -0.38081063 -0.47870104 -0.41950091 -0.24422993 -394.99094 0 849600 -394.99094 -394.99094 -0.018288927 -0.047695168 0.055677605 -0.062849219 -394.99094 0 849700 -394.99094 -394.99094 0.0018551244 -0.0014719029 0.0053558266 0.0016814496 -394.99094 0 849800 -394.99094 -394.99094 0.0044613792 0.0022211132 0.0055504108 0.0056126135 -394.99094 0 849900 -394.99094 -394.99094 0.00034640269 0.00090461165 -7.4414685e-05 0.0002090111 -394.99094 0 850000 -394.99094 -394.99094 -4.6798858e-07 -6.447165e-07 -2.7870561e-07 -4.8054363e-07 -394.99094 0 850009 -394.99094 -394.99094 -5.9970161e-08 -5.4993362e-08 -6.1504732e-08 -6.3412388e-08 -394.99094 0 Loop time of 1.0191 on 1 procs for 863 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 = -394.987522863 -394.990935209 -394.990935209 Force two-norm initial, final = 0.505056 1.35398e-10 Force max component initial, final = 0.462757 7.61782e-11 Final line search alpha, max atom move = 1 7.61782e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85811 | 0.85811 | 0.85811 | 0.0 | 84.20 Neigh | 0.044059 | 0.044059 | 0.044059 | 0.0 | 4.32 Comm | 0.029134 | 0.029134 | 0.029134 | 0.0 | 2.86 Output | 0.0041521 | 0.0041521 | 0.0041521 | 0.0 | 0.41 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.08 Other | | 0.0828 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 91 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 : 850009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850009 -394.92636 -394.92636 74.618866 -222.09244 88.7063 357.24274 -394.92636 0 850100 -394.92976 -394.92976 1.7424968 1.5687435 2.3375929 1.321154 -394.92976 0 850200 -394.92977 -394.92977 -2.1133207 -3.3229142 -0.66889933 -2.3481485 -394.92977 0 850300 -394.92977 -394.92977 -2.6659863 -0.80272291 -2.768251 -4.426985 -394.92977 0 850400 -394.92978 -394.92978 0.56667667 -0.58810282 0.75135229 1.5367805 -394.92978 0 850500 -394.92978 -394.92978 0.15857267 0.44216498 0.57573513 -0.54218211 -394.92978 0 850600 -394.92978 -394.92978 0.035827231 0.05387801 0.074965653 -0.02136197 -394.92978 0 850700 -394.92978 -394.92978 0.00031230494 0.00024665031 0.00010294914 0.00058731536 -394.92978 0 850800 -394.92978 -394.92978 3.9384338e-09 -6.6522244e-07 1.8554306e-07 4.9149468e-07 -394.92978 0 850802 -394.92978 -394.92978 8.3221235e-08 9.2500895e-08 8.1173971e-08 7.598884e-08 -394.92978 0 Loop time of 1.02224 on 1 procs for 793 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.926362536 -394.92977793 -394.92977793 Force two-norm initial, final = 0.5415 2.07288e-10 Force max component initial, final = 0.429367 1.11255e-10 Final line search alpha, max atom move = 1 1.11255e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82917 | 0.82917 | 0.82917 | 0.0 | 81.11 Neigh | 0.041849 | 0.041849 | 0.041849 | 0.0 | 4.09 Comm | 0.053336 | 0.053336 | 0.053336 | 0.0 | 5.22 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.09697 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850802 -394.86824 -394.86824 63.104724 -194.53087 76.36666 307.47838 -394.86824 0 850900 -394.87097 -394.87097 -24.518526 -24.511571 -6.1811884 -42.86282 -394.87097 0 851000 -394.87098 -394.87098 -0.043456757 1.4317101 0.089071922 -1.6511523 -394.87098 0 851100 -394.87098 -394.87098 0.033875799 0.095141535 -0.01301897 0.019504833 -394.87098 0 851200 -394.87098 -394.87098 0.00095163511 0.073141077 -0.045431956 -0.024854215 -394.87098 0 851300 -394.87098 -394.87098 -0.0018739648 0.01541911 -0.01038782 -0.010653185 -394.87098 0 851400 -394.87098 -394.87098 0.00050539783 0.00063814091 0.00018037653 0.00069767607 -394.87098 0 851488 -394.87098 -394.87098 -0.00052559404 -0.00073887992 -0.00044984257 -0.00038805963 -394.87098 0 Loop time of 0.767303 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868236802 -394.870982757 -394.870982757 Force two-norm initial, final = 0.471618 1.54266e-06 Force max component initial, final = 0.369645 8.88785e-07 Final line search alpha, max atom move = 1 8.88785e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63828 | 0.63828 | 0.63828 | 0.0 | 83.19 Neigh | 0.042132 | 0.042132 | 0.042132 | 0.0 | 5.49 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 3.03 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.06288 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 86 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 : 851488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851488 -394.86421 -394.86421 25.54291 20.743205 -32.19457 88.080095 -394.86421 0 851500 -394.86427 -394.86427 -19.376767 -14.095435 -8.328939 -35.705927 -394.86427 0 851600 -394.86429 -394.86429 -2.1338044 -1.8587913 -2.0549047 -2.4877171 -394.86429 0 851700 -394.86429 -394.86429 0.26086774 0.1538044 0.16882722 0.45997159 -394.86429 0 851800 -394.86429 -394.86429 -0.084348183 -0.17873394 -0.091867663 0.01755705 -394.86429 0 851900 -394.86429 -394.86429 0.020377975 0.10758548 0.0022010627 -0.048652619 -394.86429 0 852000 -394.86429 -394.86429 -7.1811099e-07 6.04945e-05 1.636062e-05 -7.9009453e-05 -394.86429 0 852100 -394.86429 -394.86429 3.8047398e-07 -8.2331381e-06 2.0376687e-05 -1.1002126e-05 -394.86429 0 852200 -394.86429 -394.86429 -1.2055654e-08 -2.1806403e-08 -2.756808e-09 -1.1603752e-08 -394.86429 0 852300 -394.86429 -394.86429 -9.8721934e-09 -9.8474004e-09 -9.7800467e-09 -9.9891331e-09 -394.86429 0 852337 -394.86429 -394.86429 -1.4013451e-09 -1.5686399e-09 -1.8985667e-09 -7.3682868e-10 -394.86429 0 Loop time of 0.913838 on 1 procs for 849 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.864206017 -394.864293607 -394.864293607 Force two-norm initial, final = 0.117383 5.08046e-12 Force max component initial, final = 0.105911 2.28316e-12 Final line search alpha, max atom move = 1 2.28316e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79224 | 0.79224 | 0.79224 | 0.0 | 86.69 Neigh | 0.016158 | 0.016158 | 0.016158 | 0.0 | 1.77 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 2.79 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.12 Other | | 0.07857 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852337 -394.80717 -394.80717 99.521053 -98.085976 75.364064 321.28507 -394.80717 0 852400 -394.80997 -394.80997 -61.978587 -74.275556 -79.544296 -32.11591 -394.80997 0 852500 -394.81002 -394.81002 0.14652885 0.16651226 0.15041024 0.12266405 -394.81002 0 852600 -394.81002 -394.81002 -0.53204604 -0.44668038 -0.24452823 -0.90492953 -394.81002 0 852700 -394.81002 -394.81002 0.00084753712 -0.0033481433 -0.010164444 0.016055198 -394.81002 0 852800 -394.81002 -394.81002 -1.8412949e-05 -2.005736e-05 -1.947308e-05 -1.5708408e-05 -394.81002 0 852900 -394.81002 -394.81002 7.3677941e-09 1.208395e-08 -9.7794922e-09 1.9798924e-08 -394.81002 0 852938 -394.81002 -394.81002 -1.1453114e-08 5.17397e-08 -5.6828825e-08 -2.9270217e-08 -394.81002 0 Loop time of 0.699433 on 1 procs for 601 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 = -394.80716935 -394.810018488 -394.810018488 Force two-norm initial, final = 0.441854 9.93802e-11 Force max component initial, final = 0.386346 6.83442e-11 Final line search alpha, max atom move = 1 6.83442e-11 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58688 | 0.58688 | 0.58688 | 0.0 | 83.91 Neigh | 0.033216 | 0.033216 | 0.033216 | 0.0 | 4.75 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.87 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.09 Other | | 0.05854 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852938 -394.7616 -394.7616 129.72277 -26.987005 66.487508 349.66779 -394.7616 0 853000 -394.76452 -394.76452 14.792676 -9.8087943 37.918895 16.267926 -394.76452 0 853100 -394.76457 -394.76457 3.498192 5.2193499 -0.37876562 5.6539918 -394.76457 0 853200 -394.76458 -394.76458 0.39442694 -0.035634685 0.38563712 0.83327838 -394.76458 0 853300 -394.76458 -394.76458 -0.04865781 -0.066616344 -0.011626307 -0.067730778 -394.76458 0 853400 -394.76458 -394.76458 -0.00076694949 -0.02061742 0.0037554495 0.014561122 -394.76458 0 853500 -394.76458 -394.76458 0.00031400256 0.00041155328 -0.0001694231 0.0006998775 -394.76458 0 853600 -394.76458 -394.76458 1.1390494e-06 -1.6628882e-07 1.0792711e-06 2.5041659e-06 -394.76458 0 853700 -394.76458 -394.76458 6.7244939e-09 1.3736834e-08 3.1052695e-09 3.331378e-09 -394.76458 0 853771 -394.76458 -394.76458 -3.9230151e-09 2.234069e-09 -5.858459e-09 -8.1446553e-09 -394.76458 0 Loop time of 0.942365 on 1 procs for 833 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 = -394.761599066 -394.764575744 -394.764575744 Force two-norm initial, final = 0.456525 1.25057e-11 Force max component initial, final = 0.420585 9.79616e-12 Final line search alpha, max atom move = 1 9.79616e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81092 | 0.81092 | 0.81092 | 0.0 | 86.05 Neigh | 0.023578 | 0.023578 | 0.023578 | 0.0 | 2.50 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 2.80 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08044 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 47 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 : 853771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853771 -394.72636 -394.72636 147.17538 18.22448 51.984887 371.31677 -394.72636 0 853800 -394.72902 -394.72902 -46.827634 -63.945618 -46.1534 -30.383883 -394.72902 0 853900 -394.72919 -394.72919 -1.3160175 -0.68422008 -2.2110252 -1.0528073 -394.72919 0 854000 -394.7292 -394.7292 0.46242703 0.65723753 0.092558809 0.63748476 -394.7292 0 854100 -394.7292 -394.7292 0.86357491 1.2858799 0.29666301 1.0081818 -394.7292 0 854200 -394.7292 -394.7292 0.080344632 0.10731626 0.11483153 0.018886105 -394.7292 0 854300 -394.7292 -394.7292 0.016902403 -0.026236497 -0.016799666 0.093743373 -394.7292 0 854400 -394.7292 -394.7292 0.0013033968 0.0009839747 0.00088758594 0.0020386297 -394.7292 0 854500 -394.7292 -394.7292 8.1633939e-05 -0.00259051 0.0023336196 0.00050179223 -394.7292 0 854600 -394.7292 -394.7292 6.1154584e-07 4.3973517e-07 8.0645457e-07 5.8844776e-07 -394.7292 0 854700 -394.7292 -394.7292 -3.7516186e-09 -2.8125562e-09 -3.3991038e-09 -5.0431959e-09 -394.7292 0 854755 -394.7292 -394.7292 5.82783e-10 1.3258962e-09 8.4560059e-10 -4.2314774e-10 -394.7292 0 Loop time of 1.19833 on 1 procs for 984 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 = -394.726363068 -394.729197462 -394.729197462 Force two-norm initial, final = 0.47502 2.25282e-12 Force max component initial, final = 0.446761 1.59592e-12 Final line search alpha, max atom move = 1 1.59592e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 83.82 Neigh | 0.048376 | 0.048376 | 0.048376 | 0.0 | 4.04 Comm | 0.033421 | 0.033421 | 0.033421 | 0.0 | 2.79 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.08 Other | | 0.1109 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 92 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 : 854755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854755 -394.70145 -394.70145 149.7103 44.006351 30.785016 374.33953 -394.70145 0 854800 -394.70372 -394.70372 -5.9232087 -3.3862011 -2.8425188 -11.540906 -394.70372 0 854900 -394.70382 -394.70382 -0.13755356 -0.14887189 -2.2154081 1.9516193 -394.70382 0 855000 -394.70382 -394.70382 0.14500262 0.02593848 0.19078367 0.2182857 -394.70382 0 855100 -394.70382 -394.70382 0.057087644 0.047252745 0.012830809 0.11117938 -394.70382 0 855200 -394.70382 -394.70382 0.039779673 0.026962732 -0.031455901 0.12383219 -394.70382 0 855300 -394.70382 -394.70382 -0.00045241919 -0.00064671482 -0.0012984438 0.00058790101 -394.70382 0 855400 -394.70382 -394.70382 -2.6383493e-07 1.7093407e-06 -1.2220969e-06 -1.2787486e-06 -394.70382 0 855500 -394.70382 -394.70382 5.0467564e-07 4.68044e-09 6.9999394e-07 8.0935256e-07 -394.70382 0 855560 -394.70382 -394.70382 2.4519487e-09 2.3136851e-09 2.3998679e-09 2.6422931e-09 -394.70382 0 Loop time of 0.940999 on 1 procs for 805 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 = -394.701450724 -394.703821021 -394.703821021 Force two-norm initial, final = 0.473245 1.35729e-11 Force max component initial, final = 0.450543 3.18004e-12 Final line search alpha, max atom move = 1 3.18004e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78093 | 0.78093 | 0.78093 | 0.0 | 82.99 Neigh | 0.0447 | 0.0447 | 0.0447 | 0.0 | 4.75 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 2.85 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.15 Other | | 0.08702 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 80 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 : 855560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855560 -394.68566 -394.68566 130.58138 47.486477 5.0349334 339.22274 -394.68566 0 855600 -394.68722 -394.68722 -4.7442462 6.1750857 -16.004509 -4.4033154 -394.68722 0 855700 -394.68728 -394.68728 -0.15992582 -0.28728256 0.186825 -0.37931989 -394.68728 0 855800 -394.68729 -394.68729 -1.4811726 -1.3316584 -0.38410794 -2.7277515 -394.68729 0 855900 -394.68729 -394.68729 -0.89584025 -1.0395437 -0.74711515 -0.9008619 -394.68729 0 856000 -394.68729 -394.68729 0.092402836 0.092403176 0.13957748 0.045227847 -394.68729 0 856100 -394.68729 -394.68729 -0.01705746 0.035281254 -0.02801805 -0.058435585 -394.68729 0 856200 -394.68729 -394.68729 -0.0018277796 -0.0040054792 -0.00525394 0.0037760805 -394.68729 0 856202 -394.68729 -394.68729 -0.00012272379 -0.0019719719 0.002402751 -0.00079895046 -394.68729 0 Loop time of 0.762407 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685658636 -394.687286839 -394.687286839 Force two-norm initial, final = 0.425228 4.72978e-06 Force max component initial, final = 0.408406 2.8937e-06 Final line search alpha, max atom move = 1 2.8937e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 83.94 Neigh | 0.035136 | 0.035136 | 0.035136 | 0.0 | 4.61 Comm | 0.021915 | 0.021915 | 0.021915 | 0.0 | 2.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.06462 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 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 : 856202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856202 -394.67675 -394.67675 89.620305 31.070622 -19.066459 256.85675 -394.67675 0 856300 -394.67758 -394.67758 -10.543491 -16.005405 0.085660556 -15.71073 -394.67758 0 856400 -394.67758 -394.67758 0.73487957 1.1708682 0.28394892 0.74982155 -394.67758 0 856500 -394.67758 -394.67758 0.89221708 0.30452282 1.515513 0.85661548 -394.67758 0 856600 -394.67758 -394.67758 0.02109029 -0.060610703 -0.010639154 0.13452073 -394.67758 0 856700 -394.67758 -394.67758 0.19723708 0.24138357 0.09825098 0.2520767 -394.67758 0 856800 -394.67758 -394.67758 0.17900132 0.22037673 0.20833282 0.1082944 -394.67758 0 856900 -394.67758 -394.67758 0.00055078901 -0.055231969 -0.082087792 0.13897213 -394.67758 0 857000 -394.67758 -394.67758 -0.011771537 -0.042717194 0.0003538354 0.0070487466 -394.67758 0 857100 -394.67758 -394.67758 0.00028247762 0.00026305101 0.00029192873 0.0002924531 -394.67758 0 857200 -394.67758 -394.67758 -4.9906223e-07 1.6937793e-06 6.6785078e-06 -9.8694738e-06 -394.67758 0 857300 -394.67758 -394.67758 -4.4010768e-06 -4.8754938e-06 -4.1790171e-06 -4.1487195e-06 -394.67758 0 857363 -394.67758 -394.67758 -1.3712835e-08 -6.3622371e-09 -1.5949026e-08 -1.8827242e-08 -394.67758 0 Loop time of 1.34411 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676751536 -394.677584592 -394.677584592 Force two-norm initial, final = 0.320678 3.10964e-11 Force max component initial, final = 0.309322 2.2671e-11 Final line search alpha, max atom move = 1 2.2671e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 85.98 Neigh | 0.03527 | 0.03527 | 0.03527 | 0.0 | 2.62 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 2.79 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.08 Other | | 0.1142 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 64 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 : 857363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857363 -394.67232 -394.67232 46.188608 18.83226 -32.908513 152.64208 -394.67232 0 857400 -394.67259 -394.67259 -3.4346113 -4.5482702 -2.9786358 -2.776928 -394.67259 0 857500 -394.6726 -394.6726 0.644002 0.11123165 1.3732154 0.44755893 -394.6726 0 857600 -394.67261 -394.67261 0.16289213 0.010125999 0.10687637 0.37167401 -394.67261 0 857700 -394.67261 -394.67261 0.1848677 0.25533138 0.16245299 0.13681872 -394.67261 0 857800 -394.67261 -394.67261 -0.058484084 -0.1552327 0.0075187896 -0.027738343 -394.67261 0 857900 -394.67261 -394.67261 0.00089839823 -0.0063555648 -0.0066804793 0.015731239 -394.67261 0 858000 -394.67261 -394.67261 0.00025795183 -1.7737767e-05 0.0003903936 0.00040119967 -394.67261 0 858100 -394.67261 -394.67261 -9.4467849e-07 -6.5014819e-07 -1.2249487e-06 -9.5893859e-07 -394.67261 0 858191 -394.67261 -394.67261 1.6709126e-09 2.1891367e-09 -3.7399428e-09 6.5635439e-09 -394.67261 0 Loop time of 0.951819 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 = -394.672322695 -394.672605202 -394.672605202 Force two-norm initial, final = 0.193908 1.20068e-11 Force max component initial, final = 0.183852 7.90504e-12 Final line search alpha, max atom move = 1 7.90504e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8185 | 0.8185 | 0.8185 | 0.0 | 85.99 Neigh | 0.027033 | 0.027033 | 0.027033 | 0.0 | 2.84 Comm | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.0787 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 50 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 : 858191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858191 -394.67101 -394.67101 13.614086 25.165799 -34.360802 50.037261 -394.67101 0 858200 -394.67103 -394.67103 3.9448264 0.050605143 4.1875209 7.5963532 -394.67103 0 858300 -394.67104 -394.67104 -0.75949946 -1.5021181 -0.73598217 -0.040398069 -394.67104 0 858400 -394.67104 -394.67104 -0.66338808 -0.76817558 0.15778454 -1.3797732 -394.67104 0 858500 -394.67104 -394.67104 -0.62783418 -0.078146601 -0.59377574 -1.2115802 -394.67104 0 858600 -394.67105 -394.67105 -0.21672559 -0.010210394 -0.19266221 -0.44730418 -394.67105 0 858700 -394.67105 -394.67105 -0.26262591 -0.60592863 0.25255594 -0.43450503 -394.67105 0 858800 -394.67105 -394.67105 -0.080048075 -0.083964596 -0.15412446 -0.0020551685 -394.67105 0 858894 -394.67105 -394.67105 -0.0092234757 -0.052682056 0.056838093 -0.031826464 -394.67105 0 Loop time of 0.822636 on 1 procs for 703 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671006622 -394.671045441 -394.671045441 Force two-norm initial, final = 0.0804732 0.000120851 Force max component initial, final = 0.0602735 6.84717e-05 Final line search alpha, max atom move = 1 6.84717e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71727 | 0.71727 | 0.71727 | 0.0 | 87.19 Neigh | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 1.15 Comm | 0.029153 | 0.029153 | 0.029153 | 0.0 | 3.54 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.06591 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 18 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 : 858894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858894 -394.67261 -394.67261 -11.992538 42.899499 -28.869474 -50.007641 -394.67261 0 858900 -394.67264 -394.67264 -24.808815 -10.927134 -46.834996 -16.664315 -394.67264 0 859000 -394.67266 -394.67266 -4.6728777 -7.6867403 -5.7763574 -0.5555355 -394.67266 0 859100 -394.67266 -394.67266 0.25247404 0.29448545 -0.070191269 0.53312793 -394.67266 0 859200 -394.67266 -394.67266 0.20360991 0.013659775 0.2368747 0.36029525 -394.67266 0 859297 -394.67266 -394.67266 -0.045107533 -0.054378568 -0.053823395 -0.027120637 -394.67266 0 Loop time of 0.48223 on 1 procs for 403 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672614303 -394.672660599 -394.672660599 Force two-norm initial, final = 0.0880932 0.000102475 Force max component initial, final = 0.0602394 6.5498e-05 Final line search alpha, max atom move = 1 6.5498e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42437 | 0.42437 | 0.42437 | 0.0 | 88.00 Neigh | 0.008867 | 0.008867 | 0.008867 | 0.0 | 1.84 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 2.54 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.08 Other | | 0.03628 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859297 -394.67791 -394.67791 -47.344018 44.126398 -29.497941 -156.66051 -394.67791 0 859300 -394.67793 -394.67793 12.9273 -17.256647 7.7966883 48.241859 -394.67793 0 859400 -394.67823 -394.67823 -5.2222562 -2.084588 1.3661342 -14.948315 -394.67823 0 859500 -394.67823 -394.67823 -0.23093959 0.074290301 0.21002041 -0.9771295 -394.67823 0 859600 -394.67823 -394.67823 -0.086403893 -0.089631765 -0.12139462 -0.048185298 -394.67823 0 859700 -394.67823 -394.67823 -0.03203731 -0.034938804 0.031918291 -0.093091419 -394.67823 0 859800 -394.67823 -394.67823 -0.087424005 -0.12113127 -0.054403589 -0.086737154 -394.67823 0 859900 -394.67823 -394.67823 0.0008229157 0.0037623124 1.363787e-05 -0.0013072032 -394.67823 0 860000 -394.67823 -394.67823 -7.5519139e-05 0.0017610368 -0.00061477928 -0.001372815 -394.67823 0 860100 -394.67823 -394.67823 2.1834044e-07 7.9033527e-07 -6.1312994e-08 -7.4000968e-08 -394.67823 0 860200 -394.67823 -394.67823 6.7372259e-09 -1.1507228e-09 7.758443e-09 1.3603958e-08 -394.67823 0 860300 -394.67823 -394.67823 7.6348004e-10 3.3632553e-09 -2.5258736e-09 1.4530584e-09 -394.67823 0 860400 -394.67823 -394.67823 1.1990679e-08 1.2477879e-08 1.9310818e-09 2.1563076e-08 -394.67823 0 860500 -394.67823 -394.67823 2.4784663e-09 2.1824861e-09 6.3757237e-09 -1.1228111e-09 -394.67823 0 860511 -394.67823 -394.67823 -1.1265375e-09 -1.6914279e-09 -1.0630838e-09 -6.2510064e-10 -394.67823 0 Loop time of 1.42876 on 1 procs for 1214 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 = -394.677908492 -394.678229409 -394.678229409 Force two-norm initial, final = 0.203607 4.22889e-12 Force max component initial, final = 0.188709 2.03705e-12 Final line search alpha, max atom move = 1 2.03705e-12 Iterations, force evaluations = 1214 2427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2435 | 1.2435 | 1.2435 | 0.0 | 87.04 Neigh | 0.030405 | 0.030405 | 0.030405 | 0.0 | 2.13 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 2.69 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.08 Other | | 0.1149 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 60 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 : 860511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860511 -394.68872 -394.68872 -96.192057 22.430149 -40.371041 -270.63528 -394.68872 0 860600 -394.68966 -394.68966 12.287772 7.104109 2.4436434 27.315565 -394.68966 0 860700 -394.68968 -394.68968 -0.29925937 0.86379196 -1.3405564 -0.42101368 -394.68968 0 860800 -394.68968 -394.68968 -0.63946023 -0.27306644 -1.4786579 -0.16665633 -394.68968 0 860900 -394.68968 -394.68968 0.021697581 -0.0060385003 0.18939332 -0.11826208 -394.68968 0 861000 -394.68968 -394.68968 0.023742898 0.018599871 0.020363126 0.032265696 -394.68968 0 861100 -394.68968 -394.68968 0.0025704217 -0.023662098 -0.004138935 0.035512298 -394.68968 0 861200 -394.68968 -394.68968 -0.0026480683 -0.0027848869 -0.0041623169 -0.0009970011 -394.68968 0 861300 -394.68968 -394.68968 -1.4795538e-05 -1.3362244e-05 -1.5837626e-05 -1.5186744e-05 -394.68968 0 861400 -394.68968 -394.68968 -1.2852115e-08 2.0681208e-08 -2.8352389e-08 -3.0885163e-08 -394.68968 0 861500 -394.68968 -394.68968 -3.2442379e-10 -3.0720892e-09 -8.6681647e-10 2.9656343e-09 -394.68968 0 861522 -394.68968 -394.68968 2.5186942e-09 2.1157586e-09 2.1868406e-09 3.2534833e-09 -394.68968 0 Loop time of 1.23174 on 1 procs for 1011 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 = -394.68871727 -394.689677091 -394.689677091 Force two-norm initial, final = 0.338242 5.9746e-12 Force max component initial, final = 0.325967 3.91902e-12 Final line search alpha, max atom move = 1 3.91902e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0531 | 1.0531 | 1.0531 | 0.0 | 85.50 Neigh | 0.047336 | 0.047336 | 0.047336 | 0.0 | 3.84 Comm | 0.033468 | 0.033468 | 0.033468 | 0.0 | 2.72 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.08 Other | | 0.09665 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 89 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 : 861522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861522 -394.70802 -394.70802 -152.02843 -14.08396 -59.668879 -382.33247 -394.70802 0 861600 -394.71 -394.71 -5.2734009 -3.4881511 -9.7655806 -2.5664711 -394.71 0 861700 -394.71001 -394.71001 2.6769319 3.8488374 2.8101111 1.3718471 -394.71001 0 861800 -394.71002 -394.71002 -0.23901022 -0.27825545 -0.11224574 -0.32652948 -394.71002 0 861900 -394.71002 -394.71002 -0.0097000207 0.02758593 -0.0055833566 -0.051102636 -394.71002 0 862000 -394.71002 -394.71002 0.10967937 0.076141956 -0.21801021 0.47090636 -394.71002 0 862100 -394.71002 -394.71002 -0.012622986 -0.19537964 0.1632602 -0.0057495112 -394.71002 0 862200 -394.71002 -394.71002 -0.015665951 0.028117756 0.0062682262 -0.081383837 -394.71002 0 862300 -394.71002 -394.71002 0.047858551 0.039820791 0.062668698 0.041086166 -394.71002 0 862400 -394.71002 -394.71002 1.2561066e-05 -2.9485686e-05 -0.00015731269 0.00022448158 -394.71002 0 862466 -394.71002 -394.71002 6.2129668e-07 4.5410991e-06 1.5806757e-05 -1.8483966e-05 -394.71002 0 Loop time of 1.16107 on 1 procs for 944 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708017713 -394.710015452 -394.710015452 Force two-norm initial, final = 0.477311 3.02873e-08 Force max component initial, final = 0.46041 2.22605e-08 Final line search alpha, max atom move = 1 2.22605e-08 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 87.23 Neigh | 0.026192 | 0.026192 | 0.026192 | 0.0 | 2.26 Comm | 0.030195 | 0.030195 | 0.030195 | 0.0 | 2.60 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.08 Other | | 0.09072 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862466 -394.73955 -394.73955 -199.15965 -41.632665 -79.894368 -475.95192 -394.73955 0 862500 -394.74244 -394.74244 -12.184788 -16.211041 -14.688145 -5.655177 -394.74244 0 862600 -394.74276 -394.74276 -1.3933362 -6.3637083 7.4675999 -5.2839002 -394.74276 0 862700 -394.74276 -394.74276 0.17511514 -0.27056734 -0.36936933 1.1652821 -394.74276 0 862800 -394.74277 -394.74277 0.37455685 0.1894744 0.50656852 0.42762765 -394.74277 0 862900 -394.74277 -394.74277 0.0012598763 0.011654094 -0.016476993 0.0086025277 -394.74277 0 863000 -394.74277 -394.74277 -0.00085336505 -0.00027844812 -0.0011139188 -0.0011677282 -394.74277 0 863100 -394.74277 -394.74277 -1.3845161e-06 -1.7120342e-05 1.2104212e-05 8.6258127e-07 -394.74277 0 863200 -394.74277 -394.74277 2.6906843e-08 1.2616545e-07 -9.369433e-08 4.8249411e-08 -394.74277 0 863231 -394.74277 -394.74277 8.6216963e-09 2.3866849e-08 3.9437841e-09 -1.9455447e-09 -394.74277 0 Loop time of 0.991875 on 1 procs for 765 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739548539 -394.742765371 -394.742765371 Force two-norm initial, final = 0.597734 3.74461e-11 Force max component initial, final = 0.572966 2.87187e-11 Final line search alpha, max atom move = 1 2.87187e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83135 | 0.83135 | 0.83135 | 0.0 | 83.82 Neigh | 0.054168 | 0.054168 | 0.054168 | 0.0 | 5.46 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 3.45 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.07128 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 114 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 : 863231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863231 -394.78655 -394.78655 -224.27055 -44.49996 -93.846969 -534.46471 -394.78655 0 863300 -394.79061 -394.79061 14.915943 11.9888 6.8621882 25.896839 -394.79061 0 863400 -394.79068 -394.79068 -0.2275167 -0.44831929 -0.10642002 -0.12781078 -394.79068 0 863500 -394.79068 -394.79068 -0.11710384 0.39452449 -0.53802601 -0.20781002 -394.79068 0 863600 -394.79068 -394.79068 0.060123804 0.18605627 0.03222602 -0.037910874 -394.79068 0 863700 -394.79068 -394.79068 -0.00049263191 -0.010786204 0.016701861 -0.0073935521 -394.79068 0 863800 -394.79068 -394.79068 -0.00013083278 0.002081065 0.0002406853 -0.0027142487 -394.79068 0 863900 -394.79068 -394.79068 -0.00070505719 0.00015780787 9.9578523e-05 -0.002372558 -394.79068 0 864000 -394.79068 -394.79068 1.9052488e-05 1.8811185e-05 1.9093155e-05 1.9253124e-05 -394.79068 0 864100 -394.79068 -394.79068 -4.5261838e-09 -6.2558588e-09 -5.2059237e-10 -6.8021003e-09 -394.79068 0 864124 -394.79068 -394.79068 -2.1572984e-09 7.280509e-09 -4.3840938e-09 -9.3683106e-09 -394.79068 0 Loop time of 1.09041 on 1 procs for 893 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786548874 -394.790679387 -394.790679387 Force two-norm initial, final = 0.673142 1.54515e-11 Force max component initial, final = 0.643142 1.12741e-11 Final line search alpha, max atom move = 1 1.12741e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93794 | 0.93794 | 0.93794 | 0.0 | 86.02 Neigh | 0.03364 | 0.03364 | 0.03364 | 0.0 | 3.09 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 2.71 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.08 Other | | 0.08815 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 60 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 : 864124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864124 -394.84984 -394.84984 -219.87071 -13.174297 -98.080093 -548.35775 -394.84984 0 864200 -394.8541 -394.8541 -15.370855 -16.898254 -9.7329525 -19.481357 -394.8541 0 864300 -394.85421 -394.85421 -0.44127696 -4.7739528 -0.59743552 4.0475574 -394.85421 0 864400 -394.85421 -394.85421 0.72038348 0.3096336 1.0635897 0.78792717 -394.85421 0 864500 -394.85421 -394.85421 -0.02050981 0.021305776 -0.034083334 -0.048751872 -394.85421 0 864600 -394.85421 -394.85421 0.0020817439 -0.029755653 0.0097778865 0.026222999 -394.85421 0 864678 -394.85421 -394.85421 0.00013867074 -9.4803697e-05 0.00027940621 0.0002314097 -394.85421 0 Loop time of 0.863376 on 1 procs for 554 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.849840954 -394.854214848 -394.854214848 Force two-norm initial, final = 0.690776 4.98059e-07 Force max component initial, final = 0.659567 3.35931e-07 Final line search alpha, max atom move = 1 3.35931e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73012 | 0.73012 | 0.73012 | 0.0 | 84.57 Neigh | 0.045405 | 0.045405 | 0.045405 | 0.0 | 5.26 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 2.25 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.06782 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24114 ave 24114 max 24114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24114 Ave neighs/atom = 207.879 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864678 -394.92695 -394.92695 -189.20431 58.056747 -97.274167 -528.39551 -394.92695 0 864700 -394.93058 -394.93058 24.925556 6.0430826 9.3642596 59.369326 -394.93058 0 864800 -394.93097 -394.93097 30.413253 74.839913 -2.6034137 19.00326 -394.93097 0 864900 -394.93103 -394.93103 0.056162865 -0.39617219 -0.14362376 0.70828454 -394.93103 0 865000 -394.93103 -394.93103 -0.04236066 -0.46198675 0.099078918 0.23582586 -394.93103 0 865100 -394.93103 -394.93103 -0.098204769 -0.87469048 0.69257058 -0.1124944 -394.93103 0 865200 -394.93103 -394.93103 -0.048721104 -0.044334597 -0.086308671 -0.015520045 -394.93103 0 865300 -394.93103 -394.93103 0.061991881 0.063766823 0.043640427 0.078568393 -394.93103 0 865384 -394.93103 -394.93103 0.084922232 0.083532114 0.077349605 0.093884977 -394.93103 0 Loop time of 1.06542 on 1 procs for 706 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.92694947 -394.931026606 -394.931026606 Force two-norm initial, final = 0.671326 0.000177924 Force max component initial, final = 0.635296 0.000112898 Final line search alpha, max atom move = 1 0.000112898 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90259 | 0.90259 | 0.90259 | 0.0 | 84.72 Neigh | 0.072927 | 0.072927 | 0.072927 | 0.0 | 6.84 Comm | 0.023804 | 0.023804 | 0.023804 | 0.0 | 2.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.06528 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 85 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 : 865384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865384 -395.01255 -395.01255 -141.07059 171.5862 -99.962721 -494.83526 -395.01255 0 865400 -395.01572 -395.01572 25.467815 40.514383 26.346601 9.5424608 -395.01572 0 865500 -395.01622 -395.01622 1.2477287 2.4905564 -1.3940683 2.6466981 -395.01622 0 865600 -395.01622 -395.01622 1.9878543 1.3382821 2.9677884 1.6574922 -395.01622 0 865700 -395.01622 -395.01622 -0.38255585 0.58078106 -0.98394579 -0.74450281 -395.01622 0 865800 -395.01622 -395.01622 -0.22984236 0.18466637 -0.36176466 -0.51242879 -395.01622 0 865900 -395.01623 -395.01623 -0.18379984 -0.49465704 -0.0082155826 -0.048526897 -395.01623 0 866000 -395.01623 -395.01623 -0.077976149 -0.083728494 -0.070169052 -0.080030902 -395.01623 0 866100 -395.01623 -395.01623 -0.079209787 0.21638586 -0.27543159 -0.17858363 -395.01623 0 866200 -395.01623 -395.01623 -0.0018058903 -0.0013960488 -0.0023663581 -0.001655264 -395.01623 0 866300 -395.01623 -395.01623 -2.8112725e-06 -5.4035863e-06 -3.5856722e-06 5.5544106e-07 -395.01623 0 866400 -395.01623 -395.01623 -5.1611791e-08 -3.217982e-07 2.8654752e-07 -1.1958469e-07 -395.01623 0 866463 -395.01623 -395.01623 -6.2265014e-11 -1.0890433e-09 -1.200601e-09 2.1028492e-09 -395.01623 0 Loop time of 1.24241 on 1 procs for 1079 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012547203 -395.016225094 -395.016225094 Force two-norm initial, final = 0.661403 7.7712e-12 Force max component initial, final = 0.594749 2.52814e-12 Final line search alpha, max atom move = 1 2.52814e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 86.61 Neigh | 0.030925 | 0.030925 | 0.030925 | 0.0 | 2.49 Comm | 0.033636 | 0.033636 | 0.033636 | 0.0 | 2.71 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.08 Other | | 0.1005 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866463 -395.10072 -395.10072 -148.84313 190.26146 -115.71649 -521.07436 -395.10072 0 866500 -395.10479 -395.10479 -105.19014 -77.498801 -109.30453 -128.7671 -395.10479 0 866600 -395.10501 -395.10501 -1.2766284 -1.3055564 -1.2469014 -1.2774273 -395.10501 0 866700 -395.10501 -395.10501 -0.040684817 -0.11156553 -0.11691343 0.10642451 -395.10501 0 866800 -395.10501 -395.10501 -0.0047149031 -0.012328463 0.018340805 -0.020157052 -395.10501 0 866900 -395.10501 -395.10501 0.00053639866 0.00067080904 0.00064741077 0.00029097619 -395.10501 0 867000 -395.10501 -395.10501 1.2251491e-08 1.6061327e-07 1.2596449e-07 -2.4982329e-07 -395.10501 0 867100 -395.10501 -395.10501 -4.0638654e-09 -4.9395704e-09 -3.6060379e-09 -3.645988e-09 -395.10501 0 867185 -395.10501 -395.10501 9.1855164e-10 6.0847013e-10 9.2028778e-10 1.226897e-09 -395.10501 0 Loop time of 0.908981 on 1 procs for 722 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100722083 -395.105011365 -395.105011365 Force two-norm initial, final = 0.703191 2.19173e-12 Force max component initial, final = 0.626139 1.47475e-12 Final line search alpha, max atom move = 1 1.47475e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7721 | 0.7721 | 0.7721 | 0.0 | 84.94 Neigh | 0.035347 | 0.035347 | 0.035347 | 0.0 | 3.89 Comm | 0.024196 | 0.024196 | 0.024196 | 0.0 | 2.66 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.08 Other | | 0.07648 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 867185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867185 -395.19056 -395.19056 -224.3018 17.144257 -121.37506 -568.6746 -395.19056 0 867200 -395.19465 -395.19465 -21.511136 -23.677916 -30.519528 -10.335963 -395.19465 0 867300 -395.1953 -395.1953 -8.1988663 -5.961354 -12.432838 -6.2024073 -395.1953 0 867400 -395.19531 -395.19531 -0.78220244 -0.73799245 -0.15145242 -1.4571624 -395.19531 0 867500 -395.19531 -395.19531 -0.074869819 0.0016105568 -0.092927782 -0.13329223 -395.19531 0 867600 -395.19531 -395.19531 -0.12952076 -0.11906549 -0.17657617 -0.092920628 -395.19531 0 867700 -395.19531 -395.19531 -0.0095573913 -0.040184265 -0.015901835 0.027413926 -395.19531 0 867800 -395.19531 -395.19531 -0.0041568867 -0.023254459 -0.029917619 0.040701418 -395.19531 0 867900 -395.19531 -395.19531 -0.0075475604 -0.010179245 -0.0033076748 -0.0091557612 -395.19531 0 867991 -395.19531 -395.19531 0.0058624327 -0.026139882 0.052645396 -0.0089182166 -395.19531 0 Loop time of 1.02206 on 1 procs for 806 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 = -395.190556949 -395.195309508 -395.195309508 Force two-norm initial, final = 0.724761 7.37899e-05 Force max component initial, final = 0.683171 6.32271e-05 Final line search alpha, max atom move = 1 6.32271e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84646 | 0.84646 | 0.84646 | 0.0 | 82.82 Neigh | 0.063617 | 0.063617 | 0.063617 | 0.0 | 6.22 Comm | 0.028381 | 0.028381 | 0.028381 | 0.0 | 2.78 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.08 Other | | 0.08265 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 114 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867991 -395.27809 -395.27809 -308.56639 -211.08406 -120.63617 -593.97894 -395.27809 0 868000 -395.28171 -395.28171 130.59307 113.44724 143.70608 134.62589 -395.28171 0 868100 -395.28292 -395.28292 11.300593 22.726961 -15.963342 27.13816 -395.28292 0 868200 -395.28299 -395.28299 -0.30917404 0.53889178 -1.4212888 -0.045125123 -395.28299 0 868300 -395.28299 -395.28299 0.0024612143 0.0064491419 -0.003466009 0.00440051 -395.28299 0 868400 -395.28299 -395.28299 -0.0054265456 0.0033704394 -0.016915936 -0.0027341401 -395.28299 0 868500 -395.28299 -395.28299 -0.00032811978 0.0006304352 -0.00044358096 -0.0011712136 -395.28299 0 868600 -395.28299 -395.28299 3.949196e-07 9.1755391e-07 2.4459788e-06 -2.1787739e-06 -395.28299 0 868700 -395.28299 -395.28299 -2.3420506e-08 2.8329971e-08 8.2639191e-09 -1.0685541e-07 -395.28299 0 868800 -395.28299 -395.28299 -3.4639273e-08 -6.4726447e-08 -2.0479635e-08 -1.8711738e-08 -395.28299 0 868836 -395.28299 -395.28299 -9.1147668e-10 -4.1115327e-09 -1.4408307e-09 2.8179333e-09 -395.28299 0 Loop time of 1.17235 on 1 procs for 845 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.278092995 -395.282986615 -395.282986615 Force two-norm initial, final = 0.796094 9.72914e-12 Force max component initial, final = 0.713347 4.93584e-12 Final line search alpha, max atom move = 1 4.93584e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96958 | 0.96958 | 0.96958 | 0.0 | 82.70 Neigh | 0.072872 | 0.072872 | 0.072872 | 0.0 | 6.22 Comm | 0.032707 | 0.032707 | 0.032707 | 0.0 | 2.79 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.08 Other | | 0.09607 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 122 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 : 868836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868836 -395.35751 -395.35751 -351.46927 -387.02007 -100.71166 -566.67607 -395.35751 0 868900 -395.36152 -395.36152 9.3818954 19.05831 10.494839 -1.4074628 -395.36152 0 869000 -395.36163 -395.36163 -1.0867141 -0.74957254 -1.8862902 -0.62427947 -395.36163 0 869100 -395.36163 -395.36163 0.25731455 -0.44605857 0.88251639 0.33548583 -395.36163 0 869200 -395.36163 -395.36163 0.0010977514 -0.002076842 0.0025079504 0.0028621458 -395.36163 0 869300 -395.36163 -395.36163 0.00032034144 0.00040605803 0.00028498923 0.00026997706 -395.36163 0 869400 -395.36163 -395.36163 8.3762238e-10 4.820565e-09 4.244391e-09 -6.5520889e-09 -395.36163 0 869500 -395.36163 -395.36163 6.3908885e-10 1.3630296e-09 4.0419017e-10 1.5004675e-10 -395.36163 0 869546 -395.36163 -395.36163 7.7983254e-10 1.7047963e-09 7.0905749e-10 -7.4356142e-11 -395.36163 0 Loop time of 0.987069 on 1 procs for 710 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.357513675 -395.361632731 -395.361632731 Force two-norm initial, final = 0.853283 2.27014e-12 Force max component initial, final = 0.680287 2.04617e-12 Final line search alpha, max atom move = 1 2.04617e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83479 | 0.83479 | 0.83479 | 0.0 | 84.57 Neigh | 0.042716 | 0.042716 | 0.042716 | 0.0 | 4.33 Comm | 0.02753 | 0.02753 | 0.02753 | 0.0 | 2.79 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.09 Other | | 0.08102 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 82 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 : 869546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869546 -395.42015 -395.42015 -324.5664 -445.85964 -61.505936 -466.33362 -395.42015 0 869600 -395.42272 -395.42272 17.506139 47.257506 -20.692214 25.953125 -395.42272 0 869700 -395.42284 -395.42284 0.034093622 -0.22102532 0.19826809 0.12503809 -395.42284 0 869800 -395.42284 -395.42284 -0.6441086 -0.86563797 -0.24317344 -0.8235144 -395.42284 0 869900 -395.42284 -395.42284 0.0018795681 0.0064721817 0.0030024142 -0.0038358916 -395.42284 0 870000 -395.42284 -395.42284 0.002093691 0.0027866074 0.00087179055 0.002622675 -395.42284 0 870100 -395.42284 -395.42284 1.889776e-06 4.8851314e-05 -1.3225182e-05 -2.9956804e-05 -395.42284 0 870200 -395.42284 -395.42284 5.7935574e-07 1.6921361e-07 5.9989516e-07 9.6895846e-07 -395.42284 0 870300 -395.42284 -395.42284 4.3770501e-08 3.7072253e-07 -2.7449438e-07 3.5083347e-08 -395.42284 0 870347 -395.42284 -395.42284 -4.0886857e-09 -2.2275931e-09 -4.9201345e-09 -5.1183294e-09 -395.42284 0 Loop time of 1.08206 on 1 procs for 801 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420150682 -395.422841257 -395.422841257 Force two-norm initial, final = 0.79174 9.15749e-12 Force max component initial, final = 0.55959 6.14137e-12 Final line search alpha, max atom move = 1 6.14137e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91575 | 0.91575 | 0.91575 | 0.0 | 84.63 Neigh | 0.045226 | 0.045226 | 0.045226 | 0.0 | 4.18 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 2.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.13 Other | | 0.08851 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 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 : 870347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870347 -395.46039 -395.46039 -233.76231 -372.62268 -15.732782 -312.93147 -395.46039 0 870400 -395.46153 -395.46153 -1.0322153 -0.68613225 -0.043194841 -2.3673189 -395.46153 0 870500 -395.46158 -395.46158 -0.6146741 -1.0125879 -0.072784675 -0.75864975 -395.46158 0 870600 -395.46158 -395.46158 0.13406106 1.6876265 -0.08411857 -1.2013247 -395.46158 0 870700 -395.46158 -395.46158 0.9213131 1.4172718 0.43443465 0.91223281 -395.46158 0 870800 -395.46158 -395.46158 0.013304108 0.11681682 -0.019862181 -0.057042318 -395.46158 0 870900 -395.46158 -395.46158 -0.10077311 -0.073661678 -0.178798 -0.049859643 -395.46158 0 871000 -395.46158 -395.46158 -0.0059432214 0.0195001 -0.086707854 0.04937809 -395.46158 0 871100 -395.46158 -395.46158 0.00067928163 0.00099849378 0.00064737946 0.00039197166 -395.46158 0 871200 -395.46158 -395.46158 0.0001218432 0.00013715576 0.00011577747 0.00011259638 -395.46158 0 871300 -395.46158 -395.46158 2.1094255e-07 3.2259887e-08 -1.8260704e-07 7.8317482e-07 -395.46158 0 871400 -395.46158 -395.46158 -2.0564159e-08 -2.4390183e-08 -1.9659205e-08 -1.764309e-08 -395.46158 0 871465 -395.46158 -395.46158 -7.7381609e-09 -4.6522807e-09 -6.6072646e-09 -1.1954937e-08 -395.46158 0 Loop time of 1.54239 on 1 procs for 1118 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460390247 -395.461583301 -395.461583301 Force two-norm initial, final = 0.591461 1.96551e-11 Force max component initial, final = 0.446964 1.43388e-11 Final line search alpha, max atom move = 1 1.43388e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 86.73 Neigh | 0.034198 | 0.034198 | 0.034198 | 0.0 | 2.22 Comm | 0.040514 | 0.040514 | 0.040514 | 0.0 | 2.63 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.09 Other | | 0.1284 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 60 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 : 871465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871465 -395.47723 -395.47723 -91.988105 -203.4826 38.748046 -111.22976 -395.47723 0 871500 -395.47741 -395.47741 -1.1161842 -0.88992753 -1.5859208 -0.87270426 -395.47741 0 871600 -395.47742 -395.47742 -0.41383505 -0.55447533 -0.2983272 -0.38870262 -395.47742 0 871700 -395.47742 -395.47742 -0.00029046517 -0.14156658 0.15433686 -0.013641671 -395.47742 0 871800 -395.47742 -395.47742 0.0161406 0.081317766 0.54370692 -0.57660288 -395.47742 0 871900 -395.47742 -395.47742 0.0056053087 0.0093507657 0.0062188638 0.0012462966 -395.47742 0 872000 -395.47742 -395.47742 -0.0054024188 0.0034287025 -0.044793143 0.025157184 -395.47742 0 872100 -395.47742 -395.47742 5.3489765e-06 -0.00033071307 0.00045494876 -0.00010818876 -395.47742 0 872200 -395.47742 -395.47742 -4.8773193e-05 -0.00011251641 -0.00014461024 0.00011080707 -395.47742 0 872300 -395.47742 -395.47742 7.1774549e-09 5.8023825e-08 -6.5556561e-08 2.90651e-08 -395.47742 0 872400 -395.47742 -395.47742 3.9976072e-09 6.9721355e-09 4.8765773e-09 1.4410869e-10 -395.47742 0 872500 -395.47742 -395.47742 -2.1866843e-12 -3.8954956e-10 6.1406187e-10 -2.3107237e-10 -395.47742 0 872539 -395.47742 -395.47742 1.1511671e-09 7.778339e-11 -8.815176e-11 3.4638697e-09 -395.47742 0 Loop time of 1.37653 on 1 procs for 1074 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477229861 -395.477421962 -395.477421962 Force two-norm initial, final = 0.28382 4.23439e-12 Force max component initial, final = 0.244008 4.15352e-12 Final line search alpha, max atom move = 1 4.15352e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 86.78 Neigh | 0.013649 | 0.013649 | 0.013649 | 0.0 | 0.99 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 2.62 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.09 Other | | 0.1306 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 872539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872539 -395.47173 -395.47173 58.44387 -13.468797 100.15121 88.649197 -395.47173 0 872600 -395.47187 -395.47187 1.6273888 2.4326308 0.87968292 1.5698525 -395.47187 0 872700 -395.47187 -395.47187 -0.19256494 -0.6104879 0.075509929 -0.04271684 -395.47187 0 872800 -395.47187 -395.47187 0.11436471 -0.014610797 0.070910773 0.28679415 -395.47187 0 872900 -395.47187 -395.47187 0.16685676 0.17054326 0.16339156 0.16663546 -395.47187 0 873000 -395.47187 -395.47187 1.7598e-05 0.00018700491 0.00052566833 -0.00065987923 -395.47187 0 873006 -395.47187 -395.47187 9.2686432e-06 -8.5733852e-05 2.5333434e-05 8.8206347e-05 -395.47187 0 Loop time of 0.631971 on 1 procs for 467 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.47173101 -395.471874336 -395.471874336 Force two-norm initial, final = 0.164697 2.04921e-07 Force max component initial, final = 0.120083 1.05762e-07 Final line search alpha, max atom move = 1 1.05762e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54941 | 0.54941 | 0.54941 | 0.0 | 86.94 Neigh | 0.011673 | 0.011673 | 0.011673 | 0.0 | 1.85 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 2.56 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.05406 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 22 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 : 873006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873006 -395.445 -395.445 174.28898 125.34661 167.60566 229.91466 -395.445 0 873100 -395.44552 -395.44552 -3.50291 -10.067068 4.7795077 -5.2211701 -395.44552 0 873200 -395.44553 -395.44553 -0.13329867 -0.31220337 0.19220861 -0.27990124 -395.44553 0 873300 -395.44553 -395.44553 -0.13017368 -0.22646723 -0.1395309 -0.024522914 -395.44553 0 873400 -395.44553 -395.44553 -0.0035330153 0.070862252 -0.047771304 -0.033689995 -395.44553 0 873500 -395.44553 -395.44553 -0.12877176 -0.1306619 -0.033698266 -0.22195511 -395.44553 0 873530 -395.44553 -395.44553 -0.0221436 -0.040877801 0.016036738 -0.041589735 -395.44553 0 Loop time of 0.713788 on 1 procs for 524 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.445001464 -395.445525413 -395.445525413 Force two-norm initial, final = 0.378419 8.45377e-05 Force max component initial, final = 0.275692 4.98739e-05 Final line search alpha, max atom move = 1 4.98739e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59794 | 0.59794 | 0.59794 | 0.0 | 83.77 Neigh | 0.030193 | 0.030193 | 0.030193 | 0.0 | 4.23 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 3.65 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.08 Other | | 0.05888 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873530 -395.3984 -395.3984 229.36041 168.44487 214.7124 304.92397 -395.3984 0 873600 -395.39921 -395.39921 -2.4586792 1.9990203 4.0248223 -13.39988 -395.39921 0 873700 -395.39924 -395.39924 -0.46851794 -0.72255968 0.81315697 -1.4961511 -395.39924 0 873800 -395.39924 -395.39924 -0.16613507 -0.07222879 -0.16156876 -0.26460765 -395.39924 0 873811 -395.39924 -395.39924 0.042043368 0.081330213 0.024630126 0.020169766 -395.39924 0 Loop time of 0.571736 on 1 procs for 281 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.398400427 -395.399243574 -395.399243574 Force two-norm initial, final = 0.49733 0.000147537 Force max component initial, final = 0.36571 9.75679e-05 Final line search alpha, max atom move = 1 9.75679e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 82.47 Neigh | 0.050419 | 0.050419 | 0.050419 | 0.0 | 8.82 Comm | 0.013763 | 0.013763 | 0.013763 | 0.0 | 2.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.06 Other | | 0.03561 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 Neighbor list builds = 78 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 : 873811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873811 -395.3371 -395.3371 261.88759 175.87912 229.48698 380.29667 -395.3371 0 873900 -395.33856 -395.33856 6.9667686 4.4713048 11.342211 5.0867897 -395.33856 0 874000 -395.33857 -395.33857 -1.0543683 -1.2287132 -0.93589555 -0.99849607 -395.33857 0 874100 -395.33857 -395.33857 -0.15311881 -0.63148091 0.14085763 0.031266867 -395.33857 0 874200 -395.33857 -395.33857 -0.17428836 -0.75761364 0.22762631 0.0071222487 -395.33857 0 874300 -395.33857 -395.33857 6.9425417e-06 4.5326863e-06 -1.3725394e-06 1.7667478e-05 -395.33857 0 874400 -395.33857 -395.33857 -2.8749918e-08 -2.5509695e-07 -7.0740389e-08 2.3958759e-07 -395.33857 0 874500 -395.33857 -395.33857 7.969772e-10 1.7069413e-09 1.6071483e-09 -9.2315796e-10 -395.33857 0 874561 -395.33857 -395.33857 1.3941994e-09 -7.0123864e-10 1.8982876e-09 2.9855493e-09 -395.33857 0 Loop time of 1.3222 on 1 procs for 750 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.337096464 -395.338573759 -395.338573759 Force two-norm initial, final = 0.582449 4.4951e-12 Force max component initial, final = 0.456232 3.58197e-12 Final line search alpha, max atom move = 1 3.58197e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 88.03 Neigh | 0.045421 | 0.045421 | 0.045421 | 0.0 | 3.44 Comm | 0.028244 | 0.028244 | 0.028244 | 0.0 | 2.14 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.03 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.07 Other | | 0.08325 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 70 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 : 874561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874561 -395.27282 -395.27282 292.0794 198.29876 232.01825 445.92119 -395.27282 0 874600 -395.27494 -395.27494 -5.0836691 -33.114801 -55.197507 73.061302 -395.27494 0 874700 -395.27511 -395.27511 15.308281 7.1047134 17.156034 21.664096 -395.27511 0 874800 -395.27511 -395.27511 -0.037968718 -0.051043108 -0.022834075 -0.040028971 -395.27511 0 874900 -395.27511 -395.27511 0.10764945 0.14382241 0.13037798 0.04874794 -395.27511 0 874998 -395.27511 -395.27511 -0.011771046 -0.013512162 -0.011206624 -0.010594353 -395.27511 0 Loop time of 1.1029 on 1 procs for 437 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272815547 -395.275112559 -395.275112559 Force two-norm initial, final = 0.660986 2.49544e-05 Force max component initial, final = 0.535136 1.62206e-05 Final line search alpha, max atom move = 1 1.62206e-05 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83513 | 0.83513 | 0.83513 | 0.0 | 75.72 Neigh | 0.11284 | 0.11284 | 0.11284 | 0.0 | 10.23 Comm | 0.078363 | 0.078363 | 0.078363 | 0.0 | 7.11 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.04 Other | | 0.07599 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 98 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 : 874998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874998 -395.2148 -395.2148 228.26072 123.54324 214.4162 346.82271 -395.2148 0 875000 -395.21488 -395.21488 -20.612583 10.977867 -11.832399 -60.983217 -395.21488 0 875100 -395.21617 -395.21617 -2.3495275 -0.31883033 -2.8251669 -3.9045852 -395.21617 0 875200 -395.21618 -395.21618 0.75419376 1.1315406 0.53781645 0.59322421 -395.21618 0 875300 -395.21618 -395.21618 0.014642714 0.037983061 -0.012448088 0.018393171 -395.21618 0 875400 -395.21618 -395.21618 0.0010917873 0.00090787218 0.00085301264 0.001514477 -395.21618 0 875500 -395.21618 -395.21618 3.0646464e-09 3.2500163e-06 -4.294525e-07 -2.8113698e-06 -395.21618 0 875600 -395.21618 -395.21618 1.2649264e-08 3.0243211e-08 8.2171237e-09 -5.125422e-10 -395.21618 0 875638 -395.21618 -395.21618 -3.2209385e-09 -5.7225491e-09 -4.1010037e-09 1.6073723e-10 -395.21618 0 Loop time of 1.53841 on 1 procs for 640 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214801435 -395.216181164 -395.216181164 Force two-norm initial, final = 0.520451 8.77374e-12 Force max component initial, final = 0.416376 6.87225e-12 Final line search alpha, max atom move = 1 6.87225e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 86.11 Neigh | 0.039667 | 0.039667 | 0.039667 | 0.0 | 2.58 Comm | 0.033626 | 0.033626 | 0.033626 | 0.0 | 2.19 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.04 Other | | 0.1396 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875638 -395.16446 -395.16446 153.21955 49.099374 163.74289 246.81639 -395.16446 0 875700 -395.16509 -395.16509 -1.0067513 7.5279184 -28.257287 17.709115 -395.16509 0 875800 -395.16513 -395.16513 -0.62322489 -0.4927578 -0.62434822 -0.75256865 -395.16513 0 875900 -395.16513 -395.16513 0.44502034 0.10382689 0.22021489 1.0110193 -395.16513 0 876000 -395.16513 -395.16513 0.054047966 0.051838327 0.052497887 0.057807685 -395.16513 0 876100 -395.16513 -395.16513 -0.0010736839 -0.011284609 0.0071217952 0.00094176242 -395.16513 0 876200 -395.16513 -395.16513 -0.0015474909 -0.0022223147 -0.00097757549 -0.0014425826 -395.16513 0 876300 -395.16513 -395.16513 -6.0952891e-06 -1.9382361e-05 2.8622385e-05 -2.7525891e-05 -395.16513 0 876400 -395.16513 -395.16513 -1.7655346e-09 7.3105979e-09 -1.0397611e-08 -2.2095912e-09 -395.16513 0 876500 -395.16513 -395.16513 1.3258712e-08 1.4547033e-08 9.0334227e-09 1.619568e-08 -395.16513 0 876531 -395.16513 -395.16513 1.4010246e-10 -1.2219608e-10 -5.1531335e-10 1.0578168e-09 -395.16513 0 Loop time of 2.0772 on 1 procs for 893 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164463309 -395.165131527 -395.165131527 Force two-norm initial, final = 0.365835 1.93051e-12 Force max component initial, final = 0.29641 1.27042e-12 Final line search alpha, max atom move = 1 1.27042e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7924 | 1.7924 | 1.7924 | 0.0 | 86.29 Neigh | 0.059615 | 0.059615 | 0.059615 | 0.0 | 2.87 Comm | 0.044115 | 0.044115 | 0.044115 | 0.0 | 2.12 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.04 Other | | 0.18 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 876531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876531 -395.12665 -395.12665 89.65691 7.7142005 87.952944 173.30359 -395.12665 0 876600 -395.12692 -395.12692 -21.983332 -23.891524 -11.350511 -30.707961 -395.12692 0 876700 -395.12694 -395.12694 -0.15139205 -0.11905214 -0.20862462 -0.12649938 -395.12694 0 876800 -395.12694 -395.12694 -0.28411328 -0.31983435 -0.42292158 -0.10958392 -395.12694 0 876900 -395.12694 -395.12694 0.00015999459 0.052023597 -0.0085553969 -0.042988216 -395.12694 0 877000 -395.12694 -395.12694 0.068047747 0.046344236 0.068775285 0.08902372 -395.12694 0 877100 -395.12694 -395.12694 0.021607743 0.024575681 0.022600242 0.017647306 -395.12694 0 877200 -395.12694 -395.12694 0.036426893 0.037497355 0.010891175 0.060892149 -395.12694 0 877300 -395.12694 -395.12694 0.0037464101 0.0060896584 0.009439859 -0.004290287 -395.12694 0 877400 -395.12694 -395.12694 -4.6358683e-06 -3.0072158e-06 -5.4247839e-06 -5.4756052e-06 -395.12694 0 877500 -395.12694 -395.12694 -1.3492771e-08 -4.513518e-08 -2.6121074e-08 3.0777941e-08 -395.12694 0 877600 -395.12694 -395.12694 -9.075616e-09 -4.5282335e-08 3.2800274e-08 -1.4744787e-08 -395.12694 0 877695 -395.12694 -395.12694 2.4125299e-09 1.5846674e-09 3.185918e-09 2.4670044e-09 -395.12694 0 Loop time of 2.40704 on 1 procs for 1164 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126648484 -395.126938595 -395.126938595 Force two-norm initial, final = 0.236402 5.37144e-12 Force max component initial, final = 0.208175 3.82747e-12 Final line search alpha, max atom move = 1 3.82747e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0623 | 2.0623 | 2.0623 | 0.0 | 85.68 Neigh | 0.051933 | 0.051933 | 0.051933 | 0.0 | 2.16 Comm | 0.070181 | 0.070181 | 0.070181 | 0.0 | 2.92 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.74 Other | | 0.2045 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 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 : 877695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877695 -395.10536 -395.10536 28.559274 -18.662744 -0.13689737 104.47746 -395.10536 0 877700 -395.10538 -395.10538 46.192629 20.980263 13.688019 103.9096 -395.10538 0 877800 -395.10544 -395.10544 0.22546482 0.25317013 0.43269466 -0.0094703461 -395.10544 0 877900 -395.10544 -395.10544 -0.1333673 -0.076330679 -0.15460125 -0.16916997 -395.10544 0 878000 -395.10544 -395.10544 -0.089039467 0.057956095 -0.090984757 -0.23408974 -395.10544 0 878100 -395.10544 -395.10544 0.084614892 0.090908478 0.10526029 0.057675913 -395.10544 0 878200 -395.10544 -395.10544 -6.5122078e-06 -2.872076e-05 0.00014348551 -0.00013430137 -395.10544 0 878300 -395.10544 -395.10544 1.4365681e-06 3.7419623e-06 -6.9842007e-08 6.3758403e-07 -395.10544 0 878400 -395.10544 -395.10544 -2.4445289e-09 1.4933089e-08 -3.3816163e-08 1.1549487e-08 -395.10544 0 878407 -395.10544 -395.10544 2.8347715e-08 1.2309691e-07 4.1839484e-09 -4.2237709e-08 -395.10544 0 Loop time of 1.47162 on 1 procs for 712 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105359965 -395.10543622 -395.10543622 Force two-norm initial, final = 0.128328 2.06295e-10 Force max component initial, final = 0.125519 1.47902e-10 Final line search alpha, max atom move = 1 1.47902e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3538 | 1.3538 | 1.3538 | 0.0 | 91.99 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 0.75 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 1.49 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.016407 | 0.016407 | 0.016407 | 0.0 | 1.11 Other | | 0.06821 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 878407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878407 -395.10159 -395.10159 -36.080163 -48.265807 -89.36272 29.388039 -395.10159 0 878500 -395.10165 -395.10165 -0.2409426 -0.74883459 0.42522316 -0.39921637 -395.10165 0 878600 -395.10165 -395.10165 -0.20299528 -0.212366 0.11763048 -0.51425033 -395.10165 0 878700 -395.10165 -395.10165 -0.049029843 -0.11147691 0.032497274 -0.068109893 -395.10165 0 878800 -395.10165 -395.10165 -0.087844697 -0.10368011 -0.048466872 -0.11138711 -395.10165 0 878900 -395.10165 -395.10165 0.0022698117 0.0026202243 0.0019111258 0.002278085 -395.10165 0 879000 -395.10165 -395.10165 0.00023828447 0.00021569724 0.00035747376 0.0001416824 -395.10165 0 879100 -395.10165 -395.10165 1.2504147e-06 6.2666798e-06 1.3583564e-07 -2.6512713e-06 -395.10165 0 879200 -395.10165 -395.10165 7.5663191e-08 4.584155e-08 5.3893998e-08 1.2725402e-07 -395.10165 0 879300 -395.10165 -395.10165 -1.7979289e-09 -1.8248623e-09 -1.5671097e-09 -2.0018146e-09 -395.10165 0 879350 -395.10165 -395.10165 -4.0827349e-09 -7.5067646e-09 4.2667116e-09 -9.0081519e-09 -395.10165 0 Loop time of 1.6899 on 1 procs for 943 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101590475 -395.101646213 -395.101646213 Force two-norm initial, final = 0.129119 1.52404e-11 Force max component initial, final = 0.107366 1.08214e-11 Final line search alpha, max atom move = 1 1.08214e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 87.23 Neigh | 0.012644 | 0.012644 | 0.012644 | 0.0 | 0.75 Comm | 0.04502 | 0.04502 | 0.04502 | 0.0 | 2.66 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.05 Other | | 0.157 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 26 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 : 879350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879350 -395.11335 -395.11335 -107.824 -95.763969 -166.75007 -60.95797 -395.11335 0 879400 -395.11363 -395.11363 0.044340159 -0.33844042 -2.1015028 2.5729637 -395.11363 0 879500 -395.11364 -395.11364 0.028272562 0.081802224 -0.033099188 0.03611465 -395.11364 0 879600 -395.11364 -395.11364 0.37710329 0.48451171 0.28210554 0.36469261 -395.11364 0 879700 -395.11364 -395.11364 0.077385401 0.052340728 0.12701946 0.052796018 -395.11364 0 879800 -395.11364 -395.11364 -0.016294665 -0.012914284 -0.018758729 -0.017210981 -395.11364 0 879900 -395.11364 -395.11364 -1.1133279e-07 -1.7090559e-06 1.14257e-05 -1.0050643e-05 -395.11364 0 880000 -395.11364 -395.11364 -1.7444808e-08 -1.1609066e-07 -4.844961e-08 1.1220584e-07 -395.11364 0 880100 -395.11364 -395.11364 -5.6473068e-10 2.6153957e-09 -3.0208525e-09 -1.2887352e-09 -395.11364 0 880196 -395.11364 -395.11364 -5.3784207e-09 -5.47238e-09 -4.8564277e-09 -5.8064543e-09 -395.11364 0 Loop time of 1.5201 on 1 procs for 846 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11335167 -395.113640951 -395.113640951 Force two-norm initial, final = 0.247386 1.1314e-11 Force max component initial, final = 0.200332 6.97452e-12 Final line search alpha, max atom move = 1 6.97452e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2791 | 1.2791 | 1.2791 | 0.0 | 84.15 Neigh | 0.054329 | 0.054329 | 0.054329 | 0.0 | 3.57 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 2.00 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.07 Other | | 0.155 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 880196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880196 -395.13702 -395.13702 -182.81259 -162.52479 -215.51866 -170.39431 -395.13702 0 880200 -395.13741 -395.13741 -314.60275 -499.73877 -85.985281 -358.08421 -395.13741 0 880300 -395.13788 -395.13788 -0.77483014 1.1625431 -6.8089142 3.3218806 -395.13788 0 880400 -395.13789 -395.13789 1.5332985 3.0313231 0.18231246 1.38626 -395.13789 0 880500 -395.1379 -395.1379 0.31275722 0.69042749 0.32459551 -0.076751348 -395.1379 0 880600 -395.1379 -395.1379 -0.082935261 -0.097863832 -0.085586745 -0.065355207 -395.1379 0 880700 -395.1379 -395.1379 0.15203981 0.32853484 0.082148297 0.045436303 -395.1379 0 880800 -395.1379 -395.1379 -1.7415431e-06 8.0403367e-05 -1.2454167e-05 -7.3173829e-05 -395.1379 0 880900 -395.1379 -395.1379 6.4942675e-09 -1.3337905e-07 -2.9594527e-07 4.4880712e-07 -395.1379 0 881000 -395.1379 -395.1379 2.0685907e-09 1.200085e-09 3.5712039e-09 1.4344834e-09 -395.1379 0 881100 -395.1379 -395.1379 -1.5826553e-09 -2.1382111e-09 -8.360629e-10 -1.773692e-09 -395.1379 0 881127 -395.1379 -395.1379 2.4131087e-09 2.9940384e-09 3.6209287e-09 6.2435909e-10 -395.1379 0 Loop time of 1.61363 on 1 procs for 931 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137022677 -395.137895843 -395.137895843 Force two-norm initial, final = 0.391732 5.82754e-12 Force max component initial, final = 0.258876 4.34841e-12 Final line search alpha, max atom move = 1 4.34841e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 84.26 Neigh | 0.047662 | 0.047662 | 0.047662 | 0.0 | 2.95 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 3.14 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.07 Other | | 0.1544 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 78 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 : 881127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881127 -395.17015 -395.17015 -253.52638 -233.86204 -230.49409 -296.22302 -395.17015 0 881200 -395.17195 -395.17195 23.525876 31.589683 1.9072544 37.08069 -395.17195 0 881300 -395.17202 -395.17202 -0.05560094 0.016735344 -0.106323 -0.077215166 -395.17202 0 881400 -395.17202 -395.17202 -0.36247432 -0.52590148 0.11240981 -0.67393129 -395.17202 0 881500 -395.17202 -395.17202 0.40298957 0.27652042 0.48532252 0.44712576 -395.17202 0 881600 -395.17202 -395.17202 0.001888959 0.0045680444 0.0055229472 -0.0044241145 -395.17202 0 881700 -395.17202 -395.17202 0.0021529992 0.0011397698 0.0018691919 0.0034500357 -395.17202 0 881800 -395.17202 -395.17202 0.0029138785 -0.00041736043 0.0030388452 0.0061201506 -395.17202 0 881900 -395.17202 -395.17202 -6.1556117e-05 -6.1655814e-05 -6.4471216e-05 -5.8541322e-05 -395.17202 0 882000 -395.17202 -395.17202 9.4566695e-08 1.4975677e-07 7.9733694e-08 5.420962e-08 -395.17202 0 882100 -395.17202 -395.17202 9.3348704e-09 1.5843472e-08 1.4462382e-08 -2.3012422e-09 -395.17202 0 882110 -395.17202 -395.17202 -1.1118524e-09 -5.6738074e-09 -3.6521442e-09 5.9903943e-09 -395.17202 0 Loop time of 2.25158 on 1 procs for 983 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170148034 -395.172021345 -395.172021345 Force two-norm initial, final = 0.543497 1.11852e-11 Force max component initial, final = 0.355706 7.19192e-12 Final line search alpha, max atom move = 1 7.19192e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9615 | 1.9615 | 1.9615 | 0.0 | 87.12 Neigh | 0.045301 | 0.045301 | 0.045301 | 0.0 | 2.01 Comm | 0.08526 | 0.08526 | 0.08526 | 0.0 | 3.79 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.05 Other | | 0.1581 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882110 -395.20877 -395.20877 -233.75886 -195.94161 -232.71854 -272.61644 -395.20877 0 882200 -395.21003 -395.21003 8.4491038 9.4531037 -2.779702 18.67391 -395.21003 0 882300 -395.21005 -395.21005 0.97111553 -0.13990566 1.761892 1.2913602 -395.21005 0 882400 -395.21005 -395.21005 0.43715521 0.24903603 0.11746811 0.94496148 -395.21005 0 882500 -395.21005 -395.21005 -0.22064904 -0.12724109 -0.16775978 -0.36694624 -395.21005 0 882600 -395.21005 -395.21005 -0.029664547 0.037361985 -0.024736085 -0.10161954 -395.21005 0 882700 -395.21005 -395.21005 -0.00017950012 -0.0006600383 0.00017294093 -5.1402995e-05 -395.21005 0 882800 -395.21005 -395.21005 -0.00037644446 0.0017635893 -0.0045847139 0.0016917913 -395.21005 0 882900 -395.21005 -395.21005 2.8273153e-06 5.1010791e-06 -4.0427316e-06 7.4235983e-06 -395.21005 0 883000 -395.21005 -395.21005 7.8717743e-09 1.4305299e-08 6.7945526e-09 2.5154708e-09 -395.21005 0 883100 -395.21005 -395.21005 -1.257198e-09 -2.2836128e-09 4.8504247e-11 -1.5364854e-09 -395.21005 0 883119 -395.21005 -395.21005 -2.6099801e-10 -1.0775373e-09 -1.4421051e-13 2.9468748e-10 -395.21005 0 Loop time of 2.7108 on 1 procs for 1009 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.208766889 -395.210045533 -395.210045533 Force two-norm initial, final = 0.500652 1.85443e-12 Force max component initial, final = 0.327224 1.29305e-12 Final line search alpha, max atom move = 1 1.29305e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3584 | 2.3584 | 2.3584 | 0.0 | 87.00 Neigh | 0.082763 | 0.082763 | 0.082763 | 0.0 | 3.05 Comm | 0.050195 | 0.050195 | 0.050195 | 0.0 | 1.85 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.05 Other | | 0.2179 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 64 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 : 883119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883119 -395.24004 -395.24004 -179.14572 -130.10288 -218.59729 -188.737 -395.24004 0 883200 -395.24059 -395.24059 9.0009693 10.908084 6.5632966 9.5315278 -395.24059 0 883300 -395.2406 -395.2406 -0.11215109 -0.33152364 0.72418453 -0.72911417 -395.2406 0 883400 -395.2406 -395.2406 0.67566687 0.85092548 0.81512737 0.36094777 -395.2406 0 883500 -395.2406 -395.2406 -0.004689201 -0.027004653 0.05010684 -0.03716979 -395.2406 0 883600 -395.2406 -395.2406 -0.00064018623 -0.00039245064 -0.00079946844 -0.00072863962 -395.2406 0 883700 -395.2406 -395.2406 -9.6492602e-07 -2.9307347e-06 -2.2443203e-06 2.2802769e-06 -395.2406 0 883800 -395.2406 -395.2406 8.4903818e-07 2.2339338e-07 6.3730526e-07 1.6864159e-06 -395.2406 0 883892 -395.2406 -395.2406 6.7750271e-09 1.1769703e-09 1.1515062e-08 7.6330493e-09 -395.2406 0 Loop time of 2.11857 on 1 procs for 773 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240037274 -395.24059566 -395.24059566 Force two-norm initial, final = 0.385942 2.0758e-11 Force max component initial, final = 0.262296 1.38155e-11 Final line search alpha, max atom move = 1 1.38155e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7938 | 1.7938 | 1.7938 | 0.0 | 84.67 Neigh | 0.026719 | 0.026719 | 0.026719 | 0.0 | 1.26 Comm | 0.085616 | 0.085616 | 0.085616 | 0.0 | 4.04 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.016655 | 0.016655 | 0.016655 | 0.0 | 0.79 Other | | 0.1955 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 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 : 883892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883892 -395.25752 -395.25752 -120.23558 -54.318385 -171.79833 -134.59003 -395.25752 0 883900 -395.25772 -395.25772 2.9752131 -0.89972209 -1.3301805 11.155542 -395.25772 0 884000 -395.25781 -395.25781 0.51832158 0.50959721 0.51607059 0.52929693 -395.25781 0 884100 -395.25781 -395.25781 -0.0224809 0.45350439 -0.35631411 -0.16463298 -395.25781 0 884200 -395.25781 -395.25781 -0.63039452 -0.90496696 -0.1970345 -0.78918211 -395.25781 0 884300 -395.25781 -395.25781 -0.006415943 0.02196579 0.045481138 -0.086694757 -395.25781 0 884400 -395.25781 -395.25781 -0.00162959 -0.0010263709 -0.00248927 -0.001373129 -395.25781 0 884500 -395.25781 -395.25781 -4.6413332e-06 -2.2435834e-05 9.9595882e-06 -1.4477535e-06 -395.25781 0 884600 -395.25781 -395.25781 -4.9929836e-09 -2.372296e-08 -5.5217098e-08 6.3961107e-08 -395.25781 0 884700 -395.25781 -395.25781 -5.6930099e-09 -4.9078958e-09 -4.7349469e-09 -7.4361871e-09 -395.25781 0 884786 -395.25781 -395.25781 -2.5642608e-09 -6.1981509e-09 -1.2511647e-09 -2.4346695e-10 -395.25781 0 Loop time of 1.67977 on 1 procs for 894 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257520213 -395.257810651 -395.257810651 Force two-norm initial, final = 0.273825 7.78357e-12 Force max component initial, final = 0.20609 7.43366e-12 Final line search alpha, max atom move = 1 7.43366e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5025 | 1.5025 | 1.5025 | 0.0 | 89.45 Neigh | 0.017985 | 0.017985 | 0.017985 | 0.0 | 1.07 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 1.86 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1268 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884786 -395.26054 -395.26054 -36.221368 68.704054 -118.1895 -59.17866 -395.26054 0 884800 -395.26061 -395.26061 16.238341 27.439374 7.0459252 14.229725 -395.26061 0 884900 -395.26063 -395.26063 -0.37514725 1.5098676 1.0569114 -3.6922208 -395.26063 0 885000 -395.26063 -395.26063 -0.49958715 -0.62714776 0.7257758 -1.5973895 -395.26063 0 885100 -395.26063 -395.26063 -0.42133745 -0.69730531 -0.22233662 -0.34437043 -395.26063 0 885200 -395.26063 -395.26063 -0.18585209 -0.11923861 -0.23552833 -0.20278932 -395.26063 0 885300 -395.26063 -395.26063 0.063605376 0.049088899 0.068790197 0.072937034 -395.26063 0 885400 -395.26063 -395.26063 0.018989154 0.0021464458 0.043497076 0.011323941 -395.26063 0 885500 -395.26063 -395.26063 0.00011813736 -0.00128579 -0.00092854138 0.0025687434 -395.26063 0 885600 -395.26063 -395.26063 3.6200215e-05 1.6871866e-05 2.6121152e-05 6.5607627e-05 -395.26063 0 885700 -395.26063 -395.26063 -1.4654592e-08 -2.6145635e-09 -2.6717125e-08 -1.4632086e-08 -395.26063 0 885772 -395.26063 -395.26063 -5.917699e-09 -1.1562182e-08 -6.1177266e-10 -5.5791421e-09 -395.26063 0 Loop time of 1.17485 on 1 procs for 986 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.26054058 -395.260627279 -395.260627279 Force two-norm initial, final = 0.180141 1.80975e-11 Force max component initial, final = 0.141756 1.38647e-11 Final line search alpha, max atom move = 1 1.38647e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 87.96 Neigh | 0.0072014 | 0.0072014 | 0.0072014 | 0.0 | 0.61 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 2.71 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.09 Other | | 0.1011 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885772 -395.248 -395.248 78.958969 230.04285 -70.543716 77.377772 -395.248 0 885800 -395.24815 -395.24815 2.5125689 5.5434779 0.18719319 1.8070357 -395.24815 0 885900 -395.24816 -395.24816 1.4519922 2.9817144 0.62806334 0.74619886 -395.24816 0 886000 -395.24816 -395.24816 1.3116834 1.6746183 2.3522535 -0.091821516 -395.24816 0 886100 -395.24816 -395.24816 1.1080429 0.66696211 2.2018284 0.45533826 -395.24816 0 886200 -395.24817 -395.24817 -0.16434647 0.60191846 -1.0447657 -0.050192186 -395.24817 0 886300 -395.24817 -395.24817 0.092760084 -0.44961152 0.51899211 0.20889966 -395.24817 0 886400 -395.24817 -395.24817 0.081854063 0.04725683 -0.052679942 0.2509853 -395.24817 0 886500 -395.24817 -395.24817 0.33443768 0.36412415 0.28584093 0.35334796 -395.24817 0 886600 -395.24817 -395.24817 0.00039087175 0.00090362102 -0.00019826466 0.0004672589 -395.24817 0 886700 -395.24817 -395.24817 0.00011019709 0.00026541395 3.5193807e-06 6.165793e-05 -395.24817 0 886800 -395.24817 -395.24817 3.6013481e-06 3.450072e-06 3.2204397e-06 4.1335327e-06 -395.24817 0 886900 -395.24817 -395.24817 1.0003733e-08 1.0901317e-08 -1.6619434e-09 2.0771825e-08 -395.24817 0 886946 -395.24817 -395.24817 -9.0486763e-10 -2.9934661e-09 1.0789788e-09 -8.0011554e-10 -395.24817 0 Loop time of 2.27024 on 1 procs for 1174 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248000662 -395.248166594 -395.248166594 Force two-norm initial, final = 0.304678 6.19695e-12 Force max component initial, final = 0.275896 3.58952e-12 Final line search alpha, max atom move = 1 3.58952e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0018 | 2.0018 | 2.0018 | 0.0 | 88.18 Neigh | 0.0093975 | 0.0093975 | 0.0093975 | 0.0 | 0.41 Comm | 0.050635 | 0.050635 | 0.050635 | 0.0 | 2.23 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.06 Other | | 0.2067 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886946 -395.21738 -395.21738 211.49092 394.88156 -20.837165 260.42837 -395.21738 0 887000 -395.21841 -395.21841 -7.3788469 0.0078002373 -7.3427123 -14.801629 -395.21841 0 887100 -395.21847 -395.21847 -6.0394562 -4.6155287 -4.4727138 -9.0301261 -395.21847 0 887200 -395.21847 -395.21847 0.14998723 0.36461597 0.065212578 0.020133131 -395.21847 0 887300 -395.21847 -395.21847 -0.15267219 -0.066907488 -0.042018175 -0.34909089 -395.21847 0 887400 -395.21847 -395.21847 -0.0012667742 -0.00076607851 -0.0017552252 -0.001279019 -395.21847 0 887500 -395.21847 -395.21847 3.3589956e-08 -6.0932837e-07 6.0160686e-07 1.0849138e-07 -395.21847 0 887600 -395.21847 -395.21847 -1.604075e-08 -1.3665455e-08 -1.6278953e-08 -1.8177842e-08 -395.21847 0 887619 -395.21847 -395.21847 -1.9562604e-09 -5.7291754e-09 4.3978941e-10 -5.7939527e-10 -395.21847 0 Loop time of 1.74483 on 1 procs for 673 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.21738107 -395.218472046 -395.218472046 Force two-norm initial, final = 0.575373 1.79516e-11 Force max component initial, final = 0.473645 6.87128e-12 Final line search alpha, max atom move = 1 6.87128e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4889 | 1.4889 | 1.4889 | 0.0 | 85.33 Neigh | 0.10403 | 0.10403 | 0.10403 | 0.0 | 5.96 Comm | 0.054491 | 0.054491 | 0.054491 | 0.0 | 3.12 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.04 Other | | 0.09646 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24172 ave 24172 max 24172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24172 Ave neighs/atom = 208.379 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887619 -395.16912 -395.16912 300.63331 462.62523 26.160191 413.1145 -395.16912 0 887700 -395.17168 -395.17168 -11.071552 -39.398719 1.8034273 4.3806364 -395.17168 0 887800 -395.17172 -395.17172 0.40050883 0.32464362 0.59863825 0.27824463 -395.17172 0 887900 -395.17172 -395.17172 0.53066344 0.58852113 0.9101965 0.093272692 -395.17172 0 888000 -395.17172 -395.17172 0.25605546 0.60291732 0.44514384 -0.27989477 -395.17172 0 888100 -395.17172 -395.17172 -0.0028137152 0.085849028 -0.066394236 -0.027895937 -395.17172 0 888200 -395.17172 -395.17172 -0.0001534776 -0.00016794116 -0.00011210621 -0.00018038543 -395.17172 0 888300 -395.17172 -395.17172 -8.911652e-08 -6.8187967e-06 8.4775756e-06 -1.9261284e-06 -395.17172 0 888400 -395.17172 -395.17172 -4.6862422e-08 -6.7228155e-08 -2.4960089e-08 -4.839902e-08 -395.17172 0 888500 -395.17172 -395.17172 -1.3518146e-08 -1.2064011e-08 -1.6117727e-08 -1.2372699e-08 -395.17172 0 888530 -395.17172 -395.17172 1.9022187e-09 8.4100796e-10 2.3349761e-09 2.530672e-09 -395.17172 0 Loop time of 1.4116 on 1 procs for 911 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169115032 -395.171720092 -395.171720092 Force two-norm initial, final = 0.759351 4.33595e-12 Force max component initial, final = 0.555065 3.03681e-12 Final line search alpha, max atom move = 1 3.03681e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 78.79 Neigh | 0.11814 | 0.11814 | 0.11814 | 0.0 | 8.37 Comm | 0.055034 | 0.055034 | 0.055034 | 0.0 | 3.90 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.07 Other | | 0.125 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 Neighbor list builds = 91 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 : 888530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888530 -395.10879 -395.10879 316.071 382.07184 67.494358 498.64679 -395.10879 0 888600 -395.11278 -395.11278 -7.0775203 -5.357738 -8.4279035 -7.4469193 -395.11278 0 888700 -395.11291 -395.11291 -4.1334923 -1.8435908 -0.56301806 -9.9938679 -395.11291 0 888800 -395.11291 -395.11291 0.40779633 0.23958003 0.39291937 0.59088958 -395.11291 0 888900 -395.11291 -395.11291 -2.7125826 -1.2555206 -3.7469117 -3.1353154 -395.11291 0 889000 -395.11291 -395.11291 -0.19454567 -0.14216295 -0.21510824 -0.22636583 -395.11291 0 889100 -395.11291 -395.11291 -0.13305573 -0.041403052 -0.19266491 -0.16509923 -395.11291 0 889200 -395.11291 -395.11291 -0.038881249 -0.041431171 -0.024634891 -0.050577686 -395.11291 0 889300 -395.11291 -395.11291 -0.013525121 -0.012363661 -0.024181839 -0.0040298618 -395.11291 0 889400 -395.11291 -395.11291 -0.013152151 -0.014670912 -0.011014977 -0.013770562 -395.11291 0 889500 -395.11291 -395.11291 -0.00042443766 -0.00046166765 -0.00029763689 -0.00051400845 -395.11291 0 889600 -395.11291 -395.11291 -1.3342859e-08 -1.4100186e-06 -1.7170757e-07 1.5416976e-06 -395.11291 0 889700 -395.11291 -395.11291 -4.0430379e-09 -6.2005984e-09 -4.5246146e-09 -1.4039007e-09 -395.11291 0 889800 -395.11291 -395.11291 8.1269692e-09 1.0738919e-08 2.7798746e-09 1.0862114e-08 -395.11291 0 889831 -395.11291 -395.11291 -2.5643016e-10 3.7444569e-09 -1.3090313e-09 -3.2047161e-09 -395.11291 0 Loop time of 2.59992 on 1 procs for 1301 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108794665 -395.112913469 -395.112913469 Force two-norm initial, final = 0.780239 6.61116e-12 Force max component initial, final = 0.598543 4.4958e-12 Final line search alpha, max atom move = 1 4.4958e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2337 | 2.2337 | 2.2337 | 0.0 | 85.92 Neigh | 0.033658 | 0.033658 | 0.033658 | 0.0 | 1.29 Comm | 0.085531 | 0.085531 | 0.085531 | 0.0 | 3.29 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.69 Other | | 0.2286 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24133 ave 24133 max 24133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24133 Ave neighs/atom = 208.043 Neighbor list builds = 58 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 : 889831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889831 -395.04479 -395.04479 262.42157 188.94816 94.07923 504.23732 -395.04479 0 889900 -395.04938 -395.04938 3.2135414 -9.2594361 12.170589 6.7294717 -395.04938 0 890000 -395.04954 -395.04954 5.1850716 11.008996 0.11176041 4.434458 -395.04954 0 890100 -395.04954 -395.04954 1.3754476 1.474893 2.7328896 -0.081439766 -395.04954 0 890200 -395.04954 -395.04954 -0.010167104 -0.014829902 -0.014346192 -0.0013252175 -395.04954 0 890300 -395.04954 -395.04954 -1.4794751e-05 -0.00023719021 4.553503e-05 0.00014727092 -395.04954 0 890400 -395.04954 -395.04954 1.2939376e-06 2.2946674e-07 2.0325574e-07 3.4490904e-06 -395.04954 0 890500 -395.04954 -395.04954 6.8622909e-09 -1.2529012e-07 1.542555e-07 -8.3785139e-09 -395.04954 0 890583 -395.04954 -395.04954 -1.9242829e-09 -2.2213681e-09 -1.6676099e-09 -1.8838706e-09 -395.04954 0 Loop time of 1.72803 on 1 procs for 752 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044785313 -395.04954417 -395.04954417 Force two-norm initial, final = 0.684206 5.30936e-12 Force max component initial, final = 0.605561 2.66908e-12 Final line search alpha, max atom move = 1 2.66908e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 83.23 Neigh | 0.088189 | 0.088189 | 0.088189 | 0.0 | 5.10 Comm | 0.041689 | 0.041689 | 0.041689 | 0.0 | 2.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.159 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24116 ave 24116 max 24116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24116 Ave neighs/atom = 207.897 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 : 890583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890583 -394.98167 -394.98167 164.80055 -51.541801 102.47827 443.46519 -394.98167 0 890600 -394.98552 -394.98552 96.152207 -16.74947 248.55808 56.648015 -394.98552 0 890700 -394.98611 -394.98611 1.9174779 1.5354871 1.4599428 2.7570039 -394.98611 0 890800 -394.98612 -394.98612 -0.10180508 0.10745838 -0.00023163285 -0.41264199 -394.98612 0 890900 -394.98613 -394.98613 -0.14792193 -0.35027029 0.0867964 -0.18029189 -394.98613 0 891000 -394.98613 -394.98613 0.27985417 0.59908178 -0.01328766 0.25376837 -394.98613 0 891100 -394.98613 -394.98613 0.13348462 0.16595047 0.1063507 0.1281527 -394.98613 0 891200 -394.98613 -394.98613 -0.0016818082 0.033741227 -0.020215373 -0.018571278 -394.98613 0 891300 -394.98613 -394.98613 0.19324522 0.16606481 0.2440987 0.16957214 -394.98613 0 891400 -394.98613 -394.98613 -0.024574956 -0.028612227 -0.017858972 -0.02725367 -394.98613 0 891500 -394.98613 -394.98613 1.1929486e-05 -2.6976475e-05 4.1205072e-05 2.1559861e-05 -394.98613 0 891600 -394.98613 -394.98613 1.9537768e-06 2.9887411e-07 3.9033816e-06 1.6590746e-06 -394.98613 0 891700 -394.98613 -394.98613 1.3839165e-07 1.4036655e-07 1.5529675e-07 1.1951165e-07 -394.98613 0 891800 -394.98613 -394.98613 -1.9508252e-09 -4.1217995e-09 -2.1911612e-09 4.6048502e-10 -394.98613 0 891877 -394.98613 -394.98613 -6.6598305e-10 -5.8964097e-10 -9.4025149e-10 -4.6805668e-10 -394.98613 0 Loop time of 3.08306 on 1 procs for 1294 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981669572 -394.98612566 -394.98612566 Force two-norm initial, final = 0.579657 1.8784e-12 Force max component initial, final = 0.532836 1.13002e-12 Final line search alpha, max atom move = 1 1.13002e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6965 | 2.6965 | 2.6965 | 0.0 | 87.46 Neigh | 0.099082 | 0.099082 | 0.099082 | 0.0 | 3.21 Comm | 0.068857 | 0.068857 | 0.068857 | 0.0 | 2.23 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.05 Other | | 0.217 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 90 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 : 891877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891877 -394.92093 -394.92093 74.065295 -227.63318 100.23886 349.5902 -394.92093 0 891900 -394.92383 -394.92383 -24.367181 -53.964505 -12.134059 -7.0029776 -394.92383 0 892000 -394.92419 -394.92419 -3.4204492 8.4424379 -13.136921 -5.5668639 -394.92419 0 892100 -394.9242 -394.9242 -0.29392969 0.20649635 -0.25583202 -0.83245341 -394.9242 0 892200 -394.9242 -394.9242 -0.33400167 -1.0510619 0.57517117 -0.52611425 -394.9242 0 892300 -394.9242 -394.9242 -0.087441856 -0.021782371 -0.12129386 -0.11924934 -394.9242 0 892400 -394.9242 -394.9242 -0.034873644 0.037253785 -0.038148903 -0.10372582 -394.9242 0 892500 -394.9242 -394.9242 -0.02024615 -0.023187486 -0.0097434047 -0.02780756 -394.9242 0 892600 -394.9242 -394.9242 -0.00066196526 -0.013312072 0.022611558 -0.011285382 -394.9242 0 892700 -394.9242 -394.9242 -1.4805967e-06 1.2811337e-05 -1.8175943e-05 9.2281589e-07 -394.9242 0 892800 -394.9242 -394.9242 -3.2394473e-07 -2.1591185e-07 -3.8012912e-07 -3.7579321e-07 -394.9242 0 892816 -394.9242 -394.9242 3.0594803e-07 2.7803409e-07 3.2067767e-07 3.1913232e-07 -394.9242 0 Loop time of 2.15759 on 1 procs for 939 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.920933991 -394.924201713 -394.924201713 Force two-norm initial, final = 0.540131 6.50616e-10 Force max component initial, final = 0.420204 3.8545e-10 Final line search alpha, max atom move = 1 3.8545e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8234 | 1.8234 | 1.8234 | 0.0 | 84.51 Neigh | 0.071764 | 0.071764 | 0.071764 | 0.0 | 3.33 Comm | 0.10289 | 0.10289 | 0.10289 | 0.0 | 4.77 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.05 Other | | 0.1583 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 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 : 892816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892816 -394.86145 -394.86145 60.215844 -201.84949 84.037514 298.45951 -394.86145 0 892900 -394.86407 -394.86407 17.769199 21.166799 25.455213 6.6855863 -394.86407 0 893000 -394.86409 -394.86409 -0.55178881 -0.54776198 -0.36491459 -0.74268987 -394.86409 0 893100 -394.86409 -394.86409 -0.22381701 -0.5577674 -0.023111502 -0.090572138 -394.86409 0 893200 -394.86409 -394.86409 -0.0022963537 0.12279439 0.10277483 -0.23245828 -394.86409 0 893300 -394.86409 -394.86409 -0.0093964551 0.010832779 -0.024831469 -0.014190676 -394.86409 0 893328 -394.86409 -394.86409 0.00034531 -0.0030285375 0.0026164751 0.0014479924 -394.86409 0 Loop time of 1.18589 on 1 procs for 512 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861451173 -394.864089119 -394.864089119 Force two-norm initial, final = 0.468975 2.00372e-05 Force max component initial, final = 0.358827 4.95427e-06 Final line search alpha, max atom move = 1 4.95427e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97572 | 0.97572 | 0.97572 | 0.0 | 82.28 Neigh | 0.052621 | 0.052621 | 0.052621 | 0.0 | 4.44 Comm | 0.033312 | 0.033312 | 0.033312 | 0.0 | 2.81 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.1236 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 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 : 893328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893328 -394.85992 -394.85992 14.143127 13.547605 -27.886013 56.76779 -394.85992 0 893400 -394.85995 -394.85995 0.89185873 0.79656131 0.86480263 1.0142122 -394.85995 0 893500 -394.85995 -394.85995 -0.013907837 0.16900224 -0.38961968 0.17889394 -394.85995 0 893600 -394.85995 -394.85995 -0.088830284 -0.0431581 0.078834524 -0.30216728 -394.85995 0 893700 -394.85995 -394.85995 -0.0036325542 0.0016323431 -0.011735943 -0.0007940631 -394.85995 0 893800 -394.85995 -394.85995 -0.00016176887 -0.00023108827 -0.0002821745 2.7956145e-05 -394.85995 0 893900 -394.85995 -394.85995 -8.458101e-05 -0.00014281989 1.5040607e-05 -0.00012596375 -394.85995 0 894000 -394.85995 -394.85995 9.1557509e-07 -9.8099403e-07 3.7808621e-06 -5.3142753e-08 -394.85995 0 894100 -394.85995 -394.85995 6.5998351e-09 -7.018523e-07 5.3600855e-07 1.8564325e-07 -394.85995 0 894144 -394.85995 -394.85995 -4.7484217e-09 -4.5739637e-09 -1.2881769e-08 3.2104672e-09 -394.85995 0 Loop time of 1.16984 on 1 procs for 816 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859915941 -394.859951694 -394.859951694 Force two-norm initial, final = 0.0788962 1.84964e-11 Force max component initial, final = 0.0682634 1.54916e-11 Final line search alpha, max atom move = 1 1.54916e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 86.58 Neigh | 0.012082 | 0.012082 | 0.012082 | 0.0 | 1.03 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 3.22 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.1063 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 22 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 : 894144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894144 -394.80205 -394.80205 102.52358 -99.846581 82.291941 325.12539 -394.80205 0 894200 -394.80491 -394.80491 -9.8400757 -7.9885741 -11.015281 -10.516372 -394.80491 0 894300 -394.80496 -394.80496 -0.11368626 -0.37252016 -0.028983512 0.060444896 -394.80496 0 894400 -394.80496 -394.80496 0.13809394 0.22827892 0.12881336 0.057189544 -394.80496 0 894500 -394.80496 -394.80496 0.10031961 -0.035157771 0.17263288 0.16348372 -394.80496 0 894600 -394.80496 -394.80496 0.01834422 0.019992194 0.01849729 0.016543176 -394.80496 0 894700 -394.80496 -394.80496 6.8260842e-05 -0.00050832335 7.8979923e-05 0.00063412595 -394.80496 0 894800 -394.80496 -394.80496 7.5946649e-06 9.0795927e-06 8.4096307e-06 5.2947713e-06 -394.80496 0 894900 -394.80496 -394.80496 -6.6655179e-09 -8.6144409e-08 -7.9447122e-09 7.4092567e-08 -394.80496 0 894950 -394.80496 -394.80496 -1.0496051e-08 -7.5247376e-09 -2.0932095e-08 -3.0313209e-09 -394.80496 0 Loop time of 1.26839 on 1 procs for 806 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.802050398 -394.804961827 -394.804961827 Force two-norm initial, final = 0.448874 2.7578e-11 Force max component initial, final = 0.390977 2.51745e-11 Final line search alpha, max atom move = 1 2.51745e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 87.20 Neigh | 0.026558 | 0.026558 | 0.026558 | 0.0 | 2.09 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 2.07 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1085 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24031 ave 24031 max 24031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24031 Ave neighs/atom = 207.164 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894950 -394.75625 -394.75625 134.35911 -26.722048 73.561858 356.23753 -394.75625 0 895000 -394.7592 -394.7592 -4.8902527 -31.026646 -19.303752 35.65964 -394.7592 0 895100 -394.75932 -394.75932 -0.41730502 1.3831579 1.4833659 -4.1184389 -394.75932 0 895200 -394.75932 -394.75932 -1.2442922 0.12295844 -2.2331971 -1.6226378 -394.75932 0 895300 -394.75932 -394.75932 -0.31195909 -0.36138367 -0.048949744 -0.52554385 -394.75932 0 895400 -394.75932 -394.75932 -0.01040915 -0.14300106 -0.13667939 0.24845299 -394.75932 0 895500 -394.75932 -394.75932 0.00067584366 0.00051450002 0.00047564121 0.0010373897 -394.75932 0 895600 -394.75932 -394.75932 -6.5755183e-05 -1.8208323e-05 -6.796156e-05 -0.00011109566 -394.75932 0 895700 -394.75932 -394.75932 1.8320466e-07 8.3170894e-08 -2.3800968e-07 7.0445277e-07 -394.75932 0 895800 -394.75932 -394.75932 8.0423127e-09 -2.7691825e-09 7.77739e-09 1.9118731e-08 -394.75932 0 895900 -394.75932 -394.75932 5.9013304e-09 1.0918595e-08 1.0010753e-08 -3.2253573e-09 -394.75932 0 895960 -394.75932 -394.75932 -1.529107e-09 -5.1522966e-10 1.6853651e-09 -5.7574563e-09 -394.75932 0 Loop time of 1.577 on 1 procs for 1010 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.75624669 -394.759324586 -394.759324586 Force two-norm initial, final = 0.466208 7.56659e-12 Force max component initial, final = 0.428503 6.92517e-12 Final line search alpha, max atom move = 1 6.92517e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.379 | 1.379 | 1.379 | 0.0 | 87.44 Neigh | 0.041062 | 0.041062 | 0.041062 | 0.0 | 2.60 Comm | 0.052925 | 0.052925 | 0.052925 | 0.0 | 3.36 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1029 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 81 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 : 895960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895960 -394.72137 -394.72137 151.76206 19.343572 58.368635 377.57396 -394.72137 0 896000 -394.72412 -394.72412 -45.601996 13.874833 -139.80127 -10.879555 -394.72412 0 896100 -394.72428 -394.72428 0.32796826 -0.47557487 0.24114879 1.2183309 -394.72428 0 896200 -394.72428 -394.72428 0.30134765 0.64012789 0.19663469 0.067280371 -394.72428 0 896300 -394.72428 -394.72428 0.58094519 0.48449234 1.6271269 -0.36878364 -394.72428 0 896400 -394.72429 -394.72429 -0.072848668 -0.08913636 -0.076875724 -0.052533919 -394.72429 0 896500 -394.72429 -394.72429 0.00029075273 0.018575648 -0.0053386233 -0.012364767 -394.72429 0 896600 -394.72429 -394.72429 0.0052987722 0.0058205491 0.0041225492 0.0059532184 -394.72429 0 896700 -394.72429 -394.72429 6.1897959e-06 -0.00045320648 0.00046049604 1.1279831e-05 -394.72429 0 896800 -394.72429 -394.72429 2.0939071e-08 4.214832e-08 4.8792646e-10 2.0180967e-08 -394.72429 0 896872 -394.72429 -394.72429 3.1006529e-09 3.026106e-09 3.0809219e-09 3.1949307e-09 -394.72429 0 Loop time of 1.74679 on 1 procs for 912 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.721366273 -394.724285533 -394.724285533 Force two-norm initial, final = 0.483896 7.58117e-12 Force max component initial, final = 0.454309 3.84415e-12 Final line search alpha, max atom move = 1 3.84415e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 86.41 Neigh | 0.072746 | 0.072746 | 0.072746 | 0.0 | 4.16 Comm | 0.063251 | 0.063251 | 0.063251 | 0.0 | 3.62 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.1002 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 85 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 : 896872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896872 -394.6972 -394.6972 153.22146 44.99545 35.728887 378.94004 -394.6972 0 896900 -394.69943 -394.69943 34.616973 42.020717 53.702575 8.127628 -394.69943 0 897000 -394.69961 -394.69961 0.58635371 -0.068674943 0.16868949 1.6590466 -394.69961 0 897100 -394.69961 -394.69961 0.66843739 0.48561013 0.306987 1.212715 -394.69961 0 897200 -394.69961 -394.69961 0.32997529 0.66456622 0.16105085 0.16430879 -394.69961 0 897300 -394.69961 -394.69961 0.13685427 0.19726803 -0.13653205 0.34982683 -394.69961 0 897400 -394.69961 -394.69961 0.039806391 0.013375099 0.063622731 0.042421342 -394.69961 0 897500 -394.69961 -394.69961 0.046777512 0.080337223 0.024530767 0.035464545 -394.69961 0 897600 -394.69961 -394.69961 0.00013128799 -0.0058949522 0.0100866 -0.003797784 -394.69961 0 897700 -394.69961 -394.69961 -4.2925237e-05 -4.6381783e-05 -5.0756083e-05 -3.1637847e-05 -394.69961 0 897800 -394.69961 -394.69961 -2.5407356e-07 -2.8908753e-06 -1.4640006e-07 2.2750547e-06 -394.69961 0 897822 -394.69961 -394.69961 -1.0937312e-08 -5.0215403e-08 -8.5065283e-08 1.0246875e-07 -394.69961 0 Loop time of 1.75867 on 1 procs for 950 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697199954 -394.699613481 -394.699613481 Force two-norm initial, final = 0.47949 1.70758e-09 Force max component initial, final = 0.456104 4.86703e-10 Final line search alpha, max atom move = 1 4.86703e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 83.98 Neigh | 0.039854 | 0.039854 | 0.039854 | 0.0 | 2.27 Comm | 0.076722 | 0.076722 | 0.076722 | 0.0 | 4.36 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.06 Other | | 0.1639 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 Neighbor list builds = 79 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 : 897822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897822 -394.68227 -394.68227 132.16835 47.229067 8.0882376 341.18776 -394.68227 0 897900 -394.68385 -394.68385 -1.4832014 -2.1207632 -1.7333495 -0.59549151 -394.68385 0 898000 -394.6839 -394.6839 2.2548152 2.5783513 2.999857 1.1862373 -394.6839 0 898100 -394.6839 -394.6839 -0.010299729 -0.21286366 0.12649315 0.055471317 -394.6839 0 898200 -394.6839 -394.6839 -0.011938577 -0.014681371 -0.0093031663 -0.011831193 -394.6839 0 898300 -394.6839 -394.6839 -5.7598712e-05 -1.323943e-05 -9.313179e-05 -6.6424915e-05 -394.6839 0 898400 -394.6839 -394.6839 -4.0546214e-07 -3.6001981e-07 -4.3088475e-07 -4.2548186e-07 -394.6839 0 898453 -394.6839 -394.6839 1.2217118e-08 1.6070192e-08 -3.2795643e-10 2.0909119e-08 -394.6839 0 Loop time of 1.5495 on 1 procs for 631 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682273179 -394.683903662 -394.683903662 Force two-norm initial, final = 0.427597 3.73871e-11 Force max component initial, final = 0.410794 2.51732e-11 Final line search alpha, max atom move = 1 2.51732e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 79.65 Neigh | 0.14554 | 0.14554 | 0.14554 | 0.0 | 9.39 Comm | 0.052475 | 0.052475 | 0.052475 | 0.0 | 3.39 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.1165 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 120 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898453 -394.67409 -394.67409 86.186224 24.490745 -19.104589 253.17252 -394.67409 0 898500 -394.67487 -394.67487 -1.5987828 1.7596961 3.2490461 -9.8050906 -394.67487 0 898600 -394.6749 -394.6749 -1.4583827 -2.0256506 -1.4206935 -0.92880391 -394.6749 0 898700 -394.6749 -394.6749 -0.26874181 -0.10538933 -0.46752421 -0.23331188 -394.6749 0 898800 -394.6749 -394.6749 -0.19124594 -0.049453741 -0.32921121 -0.19507286 -394.6749 0 898900 -394.6749 -394.6749 0.0010524337 0.026048242 -0.011652968 -0.011237972 -394.6749 0 898940 -394.6749 -394.6749 0.0013805607 0.0006207528 0.0013155007 0.0022054287 -394.6749 0 Loop time of 1.1899 on 1 procs for 487 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674094387 -394.674900017 -394.674900017 Force two-norm initial, final = 0.31538 3.48982e-06 Force max component initial, final = 0.304902 2.65583e-06 Final line search alpha, max atom move = 1 2.65583e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91305 | 0.91305 | 0.91305 | 0.0 | 76.73 Neigh | 0.071393 | 0.071393 | 0.071393 | 0.0 | 6.00 Comm | 0.061352 | 0.061352 | 0.061352 | 0.0 | 5.16 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.04 Other | | 0.1435 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898940 -394.67017 -394.67017 38.928412 7.2870667 -35.599381 145.09755 -394.67017 0 899000 -394.67041 -394.67041 1.4828781 1.2838798 1.2758958 1.8888588 -394.67041 0 899100 -394.67042 -394.67042 -0.3614119 -1.1714402 0.17730755 -0.090103019 -394.67042 0 899200 -394.67042 -394.67042 0.019693576 0.02366436 0.018776297 0.016640071 -394.67042 0 899300 -394.67042 -394.67042 -7.4713066e-07 -0.00013837462 -0.00017168506 0.00030781828 -394.67042 0 899357 -394.67042 -394.67042 -4.6044268e-06 -1.6497521e-05 9.6690147e-06 -6.9847737e-06 -394.67042 0 Loop time of 1.09146 on 1 procs for 417 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670165253 -394.67042216 -394.67042216 Force two-norm initial, final = 0.184522 2.46943e-08 Force max component initial, final = 0.174773 1.98732e-08 Final line search alpha, max atom move = 1 1.98732e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87412 | 0.87412 | 0.87412 | 0.0 | 80.09 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 10.33 Comm | 0.043478 | 0.043478 | 0.043478 | 0.0 | 3.98 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.04 Other | | 0.06055 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899357 -394.6691 -394.6691 9.7992949 20.974687 -36.087393 44.510591 -394.6691 0 899400 -394.66914 -394.66914 -1.4487885 -0.3046446 -2.3690596 -1.6726612 -394.66914 0 899500 -394.66914 -394.66914 0.19967251 0.26578497 0.16831366 0.16491891 -394.66914 0 899600 -394.66914 -394.66914 -0.084119716 -0.062637239 -0.0033240193 -0.18639789 -394.66914 0 899700 -394.66914 -394.66914 0.024857729 -0.23000202 0.18355763 0.12101758 -394.66914 0 899800 -394.66914 -394.66914 0.0021081185 0.0019372714 0.0020457273 0.0023413569 -394.66914 0 899900 -394.66914 -394.66914 1.3052948e-05 -5.6345869e-05 5.2215547e-05 4.3289165e-05 -394.66914 0 900000 -394.66914 -394.66914 2.0658178e-08 6.4145186e-08 -9.9220134e-08 9.7049481e-08 -394.66914 0 900100 -394.66914 -394.66914 1.6341822e-09 5.4640059e-10 3.9304624e-09 4.2568347e-10 -394.66914 0 900152 -394.66914 -394.66914 -2.7961725e-09 -2.5814941e-10 -3.1743257e-09 -4.9560424e-09 -394.66914 0 Loop time of 1.67477 on 1 procs for 795 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669104529 -394.669137872 -394.669137872 Force two-norm initial, final = 0.074764 8.24658e-12 Force max component initial, final = 0.0536181 5.96995e-12 Final line search alpha, max atom move = 1 5.96995e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.487 | 1.487 | 1.487 | 0.0 | 88.79 Neigh | 0.0058064 | 0.0058064 | 0.0058064 | 0.0 | 0.35 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 1.59 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.1542 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 900152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900152 -394.67072 -394.67072 -11.158852 48.431991 -29.011696 -52.896852 -394.67072 0 900200 -394.67076 -394.67076 0.28228797 -2.9892566 1.4624368 2.3736836 -394.67076 0 900300 -394.67076 -394.67076 -0.62349813 -0.83127085 -0.92970548 -0.10951804 -394.67076 0 900400 -394.67076 -394.67076 -0.73728025 -0.05540728 -0.63373293 -1.5227005 -394.67076 0 900500 -394.67076 -394.67076 -0.43040108 -0.7475417 -0.60865033 0.064988801 -394.67076 0 900600 -394.67076 -394.67076 0.045610114 0.017071493 -0.014000871 0.13375972 -394.67076 0 900700 -394.67076 -394.67076 -0.19350712 -0.11959875 -0.19257901 -0.26834359 -394.67076 0 900800 -394.67076 -394.67076 0.0019222922 0.0015587719 0.0094626477 -0.0052545428 -394.67076 0 900869 -394.67076 -394.67076 0.00024068896 0.0005167759 0.00019243202 1.2858969e-05 -394.67076 0 Loop time of 1.01335 on 1 procs for 717 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670715296 -394.670761972 -394.670761972 Force two-norm initial, final = 0.0945125 5.80876e-06 Force max component initial, final = 0.0637216 1.32069e-06 Final line search alpha, max atom move = 1 1.32069e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87182 | 0.87182 | 0.87182 | 0.0 | 86.03 Neigh | 0.0095747 | 0.0095747 | 0.0095747 | 0.0 | 0.94 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 2.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.07 Other | | 0.1073 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 18 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 : 900869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900869 -394.67582 -394.67582 -43.877149 55.677636 -29.028157 -158.28093 -394.67582 0 900900 -394.67608 -394.67608 -13.874547 -16.674956 -23.361755 -1.5869302 -394.67608 0 901000 -394.67614 -394.67614 -0.85304405 2.0885971 0.89544294 -5.5431722 -394.67614 0 901100 -394.67614 -394.67614 0.10943181 0.18632136 0.16089758 -0.018923526 -394.67614 0 901200 -394.67614 -394.67614 0.10007482 -0.10585416 0.26140217 0.14467646 -394.67614 0 901300 -394.67614 -394.67614 -0.00026788061 -0.0020835917 -0.0041031215 0.0053830714 -394.67614 0 901400 -394.67614 -394.67614 -0.00039867258 -0.0054678974 -0.011046517 0.015318397 -394.67614 0 901500 -394.67614 -394.67614 -3.2627029e-05 -5.1512963e-05 -2.044659e-05 -2.5921536e-05 -394.67614 0 901600 -394.67614 -394.67614 -4.4467195e-07 -7.3720098e-07 -8.3999411e-07 2.4317923e-07 -394.67614 0 901700 -394.67614 -394.67614 4.6621619e-09 8.2356426e-09 8.9577444e-09 -3.2069013e-09 -394.67614 0 901704 -394.67614 -394.67614 5.294308e-10 6.3027121e-10 4.0076303e-10 5.5725816e-10 -394.67614 0 Loop time of 1.76208 on 1 procs for 835 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675823963 -394.676139835 -394.676139835 Force two-norm initial, final = 0.209262 2.30269e-12 Force max component initial, final = 0.190667 7.59079e-13 Final line search alpha, max atom move = 1 7.59079e-13 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4811 | 1.4811 | 1.4811 | 0.0 | 84.06 Neigh | 0.075259 | 0.075259 | 0.075259 | 0.0 | 4.27 Comm | 0.054619 | 0.054619 | 0.054619 | 0.0 | 3.10 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.1499 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901704 -394.68626 -394.68626 -97.249393 28.010486 -43.499562 -276.2591 -394.68626 0 901800 -394.68723 -394.68723 -0.52390377 4.0305711 2.7340556 -8.3363379 -394.68723 0 901900 -394.68723 -394.68723 -0.28736638 -0.48533396 -0.20841378 -0.1683514 -394.68723 0 902000 -394.68723 -394.68723 0.094378805 0.12634361 0.0061223096 0.1506705 -394.68723 0 902100 -394.68723 -394.68723 0.0089628707 0.077293046 0.026710361 -0.077114795 -394.68723 0 902200 -394.68723 -394.68723 -1.9316702e-05 -9.5681061e-07 -0.00084885572 0.00079186242 -394.68723 0 902300 -394.68723 -394.68723 -4.4612834e-05 -5.9197379e-05 -3.3645802e-05 -4.0995321e-05 -394.68723 0 902400 -394.68723 -394.68723 7.1591072e-08 -7.4212635e-07 6.2608131e-07 3.3081826e-07 -394.68723 0 902500 -394.68723 -394.68723 6.2177689e-10 -6.3481273e-10 1.2621497e-09 1.2379937e-09 -394.68723 0 902568 -394.68723 -394.68723 1.4857066e-10 1.1808266e-09 8.1404584e-10 -1.5491604e-09 -394.68723 0 Loop time of 1.63099 on 1 procs for 864 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686260696 -394.687233086 -394.687233086 Force two-norm initial, final = 0.345992 2.75608e-12 Force max component initial, final = 0.332754 1.86614e-12 Final line search alpha, max atom move = 1 1.86614e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4085 | 1.4085 | 1.4085 | 0.0 | 86.36 Neigh | 0.040036 | 0.040036 | 0.040036 | 0.0 | 2.45 Comm | 0.031251 | 0.031251 | 0.031251 | 0.0 | 1.92 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.06 Other | | 0.1501 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 64 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 : 902568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902568 -394.70513 -394.70513 -158.90779 -14.185171 -66.843962 -395.69423 -394.70513 0 902600 -394.70696 -394.70696 -22.754308 -56.767463 14.553032 -26.048494 -394.70696 0 902700 -394.7072 -394.7072 -3.0786734 -9.4074877 0.96231422 -0.79084659 -394.7072 0 902800 -394.7072 -394.7072 0.44990788 0.61588157 -0.77305532 1.5068974 -394.7072 0 902900 -394.7072 -394.7072 -0.036379255 -0.4368407 0.12508807 0.20261486 -394.7072 0 903000 -394.7072 -394.7072 0.0096065873 0.17567305 0.21344299 -0.36029628 -394.7072 0 903100 -394.70721 -394.70721 -0.03729399 0.025081896 -0.063656068 -0.073307798 -394.70721 0 903200 -394.70721 -394.70721 0.077573015 0.14347624 -0.095781421 0.18502422 -394.70721 0 903300 -394.70721 -394.70721 -0.011387101 0.23770903 -0.42448818 0.15261785 -394.70721 0 903400 -394.70721 -394.70721 -0.0015424718 -0.0012187717 -0.0018170079 -0.0015916357 -394.70721 0 903500 -394.70721 -394.70721 0.00019511004 0.00027988726 -0.00011578183 0.00042122469 -394.70721 0 903600 -394.70721 -394.70721 6.9381318e-09 -7.7914613e-07 -3.7356639e-07 1.1735269e-06 -394.70721 0 903700 -394.70721 -394.70721 2.4614737e-08 -1.1053798e-08 4.4413513e-08 4.0484498e-08 -394.70721 0 903800 -394.70721 -394.70721 2.3609107e-09 2.7133056e-09 3.014037e-09 1.3553894e-09 -394.70721 0 903802 -394.70721 -394.70721 -6.5686622e-09 -6.7446252e-09 -7.1171662e-09 -5.8441951e-09 -394.70721 0 Loop time of 2.38876 on 1 procs for 1234 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.705125181 -394.707205074 -394.707205074 Force two-norm initial, final = 0.494524 1.37682e-11 Force max component initial, final = 0.476519 8.56798e-12 Final line search alpha, max atom move = 1 8.56798e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0682 | 2.0682 | 2.0682 | 0.0 | 86.58 Neigh | 0.087387 | 0.087387 | 0.087387 | 0.0 | 3.66 Comm | 0.065179 | 0.065179 | 0.065179 | 0.0 | 2.73 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.06 Other | | 0.1663 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 61 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 : 903802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903802 -394.73656 -394.73656 -209.01233 -44.01452 -88.907138 -494.11532 -394.73656 0 903900 -394.7399 -394.7399 -2.1480643 12.016987 -25.579852 7.1186719 -394.7399 0 904000 -394.73993 -394.73993 2.3349807 2.1996262 1.9962772 2.8090387 -394.73993 0 904100 -394.73993 -394.73993 -0.39310587 0.13901386 -0.52272103 -0.79561046 -394.73993 0 904200 -394.73993 -394.73993 -0.014491284 -0.011046421 -0.017324882 -0.01510255 -394.73993 0 904300 -394.73993 -394.73993 -3.225247e-06 -2.2024278e-05 -1.6456344e-05 2.8804881e-05 -394.73993 0 904400 -394.73993 -394.73993 -3.5591318e-09 -1.1556431e-08 -1.1612202e-07 1.1700106e-07 -394.73993 0 904500 -394.73993 -394.73993 3.5146055e-08 1.8700826e-08 4.26479e-08 4.408944e-08 -394.73993 0 904600 -394.73993 -394.73993 -2.3523945e-09 3.8327506e-09 -4.9184567e-09 -5.9714773e-09 -394.73993 0 904633 -394.73993 -394.73993 -2.3785613e-11 -1.6618735e-09 1.0485772e-09 5.4193949e-10 -394.73993 0 Loop time of 1.16845 on 1 procs for 831 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.736556021 -394.739928028 -394.739928028 Force two-norm initial, final = 0.621333 3.58064e-12 Force max component initial, final = 0.594851 1.99975e-12 Final line search alpha, max atom move = 1 1.99975e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97137 | 0.97137 | 0.97137 | 0.0 | 83.13 Neigh | 0.039097 | 0.039097 | 0.039097 | 0.0 | 3.35 Comm | 0.042126 | 0.042126 | 0.042126 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.07 Other | | 0.1148 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 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 : 904633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904633 -394.78405 -394.78405 -233.27354 -46.655352 -102.13787 -551.02741 -394.78405 0 904700 -394.78821 -394.78821 20.899225 12.767065 13.65274 36.27787 -394.78821 0 904800 -394.78835 -394.78835 -0.48333629 2.8994773 -4.4510533 0.10156713 -394.78835 0 904900 -394.78835 -394.78835 -0.83321201 -0.20946822 -1.9841694 -0.30599841 -394.78835 0 905000 -394.78835 -394.78835 -0.12932438 -0.12813779 -0.022590345 -0.23724499 -394.78835 0 905100 -394.78835 -394.78835 -0.13883597 0.030060122 -0.2069912 -0.23957684 -394.78835 0 905200 -394.78835 -394.78835 -0.053324232 -0.024355447 -0.066269113 -0.069348137 -394.78835 0 905300 -394.78835 -394.78835 -0.040574901 -0.07203316 -0.035821834 -0.013869709 -394.78835 0 905400 -394.78835 -394.78835 0.011615497 0.019461628 0.012194339 0.0031905234 -394.78835 0 905500 -394.78835 -394.78835 1.6560069e-06 2.5381186e-06 -8.7027209e-06 1.1132623e-05 -394.78835 0 905600 -394.78835 -394.78835 5.441884e-07 4.9361588e-07 5.7408108e-07 5.6486824e-07 -394.78835 0 905700 -394.78835 -394.78835 9.5069745e-09 7.6353023e-09 4.2683501e-09 1.6617271e-08 -394.78835 0 905775 -394.78835 -394.78835 8.8900755e-09 1.0941838e-08 7.1387343e-09 8.5896545e-09 -394.78835 0 Loop time of 2.55982 on 1 procs for 1142 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.784050134 -394.788353148 -394.788353148 Force two-norm initial, final = 0.694885 1.91719e-11 Force max component initial, final = 0.663086 1.31604e-11 Final line search alpha, max atom move = 1 1.31604e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0624 | 2.0624 | 2.0624 | 0.0 | 80.57 Neigh | 0.1407 | 0.1407 | 0.1407 | 0.0 | 5.50 Comm | 0.082652 | 0.082652 | 0.082652 | 0.0 | 3.23 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.05 Other | | 0.2726 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 129 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905775 -394.84841 -394.84841 -227.10575 -14.046084 -105.36416 -561.90701 -394.84841 0 905800 -394.85244 -394.85244 -36.409456 -72.054564 -15.250934 -21.922869 -394.85244 0 905900 -394.85291 -394.85291 23.374258 7.4072114 48.836546 13.879016 -394.85291 0 906000 -394.85294 -394.85294 -0.95878741 -1.1822424 -0.7941165 -0.90000336 -394.85294 0 906100 -394.85294 -394.85294 -0.23026815 -0.35861599 0.075163457 -0.40735193 -394.85294 0 906200 -394.85294 -394.85294 -0.008402358 0.24754829 -0.010068015 -0.26268735 -394.85294 0 906300 -394.85294 -394.85294 1.0872535e-05 -0.00039298077 -0.00038146268 0.00080706106 -394.85294 0 906400 -394.85294 -394.85294 3.7037847e-06 8.1631353e-06 -3.5932919e-06 6.5415107e-06 -394.85294 0 906500 -394.85294 -394.85294 -2.7317129e-06 -2.6882109e-06 -2.6911188e-06 -2.8158091e-06 -394.85294 0 906600 -394.85294 -394.85294 -1.4114097e-08 -9.7108392e-09 -2.1025949e-08 -1.1605503e-08 -394.85294 0 906653 -394.85294 -394.85294 6.561031e-09 7.323502e-09 8.9415225e-09 3.4180685e-09 -394.85294 0 Loop time of 1.94088 on 1 procs for 878 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848414226 -394.852938388 -394.852938388 Force two-norm initial, final = 0.708736 1.45904e-11 Force max component initial, final = 0.675871 1.07505e-11 Final line search alpha, max atom move = 1 1.07505e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7017 | 1.7017 | 1.7017 | 0.0 | 87.67 Neigh | 0.066013 | 0.066013 | 0.066013 | 0.0 | 3.40 Comm | 0.031884 | 0.031884 | 0.031884 | 0.0 | 1.64 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.017226 | 0.017226 | 0.017226 | 0.0 | 0.89 Other | | 0.1239 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 76 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 : 906653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906653 -394.92699 -394.92699 -193.56797 59.710323 -103.45291 -536.96133 -394.92699 0 906700 -394.93094 -394.93094 11.318279 12.517347 18.081043 3.3564459 -394.93094 0 906800 -394.93112 -394.93112 -2.4151912 7.5618483 -11.813839 -2.9935827 -394.93112 0 906900 -394.93113 -394.93113 -0.14490751 0.10358703 -1.3026652 0.7643556 -394.93113 0 907000 -394.93113 -394.93113 0.047042086 0.2426284 -0.21746077 0.11595863 -394.93113 0 907100 -394.93113 -394.93113 8.0192719e-05 0.0017213815 -0.00021782421 -0.0012629792 -394.93113 0 907200 -394.93113 -394.93113 7.1835502e-06 5.0810328e-05 1.144027e-05 -4.0699948e-05 -394.93113 0 907300 -394.93113 -394.93113 9.6995492e-07 6.045993e-07 6.1752429e-07 1.6877412e-06 -394.93113 0 907334 -394.93113 -394.93113 9.4134758e-09 -4.6727518e-08 -4.7844988e-08 1.2281293e-07 -394.93113 0 Loop time of 1.49297 on 1 procs for 681 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.926990034 -394.931133585 -394.931133585 Force two-norm initial, final = 0.683227 1.72701e-10 Force max component initial, final = 0.645598 1.47685e-10 Final line search alpha, max atom move = 1 1.47685e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 86.25 Neigh | 0.059429 | 0.059429 | 0.059429 | 0.0 | 3.98 Comm | 0.054373 | 0.054373 | 0.054373 | 0.0 | 3.64 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.09047 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 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 : 907334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907334 -395.01397 -395.01397 -141.11892 176.44503 -105.08712 -494.71467 -395.01397 0 907400 -395.01749 -395.01749 -9.7180595 32.534356 -11.380098 -50.308437 -395.01749 0 907500 -395.01757 -395.01757 -0.56072337 0.49685866 -0.38260099 -1.7964278 -395.01757 0 907600 -395.01757 -395.01757 -1.2559355 -2.0571628 -1.1027935 -0.60785027 -395.01757 0 907700 -395.01757 -395.01757 0.40983524 -0.44459555 0.10579336 1.5683079 -395.01757 0 907800 -395.01757 -395.01757 0.45796004 0.1225702 0.8098209 0.44148903 -395.01757 0 907900 -395.01757 -395.01757 0.065587803 0.11544154 0.1647506 -0.083428726 -395.01757 0 908000 -395.01757 -395.01757 0.078193987 0.11437444 0.032909368 0.08729815 -395.01757 0 908100 -395.01757 -395.01757 0.00068965158 -0.0038542916 -0.016439843 0.02236309 -395.01757 0 908200 -395.01757 -395.01757 9.9319519e-07 -4.3256302e-06 7.2176338e-07 6.5834524e-06 -395.01757 0 908300 -395.01757 -395.01757 1.1643461e-09 -3.8074028e-09 -1.0416043e-07 1.1146087e-07 -395.01757 0 908387 -395.01757 -395.01757 -1.5436973e-08 -8.3344844e-10 -3.8179896e-08 -7.2975733e-09 -395.01757 0 Loop time of 1.8449 on 1 procs for 1053 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013973901 -395.017567729 -395.017567729 Force two-norm initial, final = 0.664228 4.84722e-11 Force max component initial, final = 0.594608 4.58837e-11 Final line search alpha, max atom move = 1 4.58837e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 86.24 Neigh | 0.051327 | 0.051327 | 0.051327 | 0.0 | 2.78 Comm | 0.054912 | 0.054912 | 0.054912 | 0.0 | 2.98 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.07 Other | | 0.1461 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 908387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908387 -395.10272 -395.10272 -146.85569 194.3449 -121.4795 -513.43247 -395.10272 0 908400 -395.10628 -395.10628 -87.67185 -158.45919 -104.96186 0.40549641 -395.10628 0 908500 -395.10687 -395.10687 -9.4754124 -34.878017 12.838598 -6.3868187 -395.10687 0 908600 -395.10688 -395.10688 0.73623755 0.91541114 0.98466994 0.30863156 -395.10688 0 908700 -395.10688 -395.10688 -0.40722386 -0.07827097 -0.25596372 -0.88743689 -395.10688 0 908800 -395.10688 -395.10688 0.10334544 0.096012836 0.09553674 0.11848675 -395.10688 0 908900 -395.10688 -395.10688 -0.0041699144 -0.00064247539 -0.0092866332 -0.0025806347 -395.10688 0 909000 -395.10688 -395.10688 -0.0002665374 -0.00026027144 -0.00035458464 -0.00018475611 -395.10688 0 909100 -395.10688 -395.10688 5.2285322e-06 4.9906478e-06 3.935368e-06 6.7595807e-06 -395.10688 0 909200 -395.10688 -395.10688 -1.2652437e-08 -6.8195873e-09 -1.5600553e-08 -1.5537171e-08 -395.10688 0 909288 -395.10688 -395.10688 1.7203272e-09 -9.0186455e-10 2.0769006e-09 3.9859456e-09 -395.10688 0 Loop time of 2.25478 on 1 procs for 901 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102717944 -395.106881821 -395.106881821 Force two-norm initial, final = 0.697434 5.70979e-12 Force max component initial, final = 0.616966 4.79123e-12 Final line search alpha, max atom move = 1 4.79123e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8932 | 1.8932 | 1.8932 | 0.0 | 83.96 Neigh | 0.067277 | 0.067277 | 0.067277 | 0.0 | 2.98 Comm | 0.046416 | 0.046416 | 0.046416 | 0.0 | 2.06 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.05 Other | | 0.2466 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909288 -395.19334 -395.19334 -254.18095 -0.02872913 -144.92283 -617.59129 -395.19334 0 909300 -395.19792 -395.19792 -429.06271 -653.66346 -336.7308 -296.79387 -395.19792 0 909400 -395.19922 -395.19922 1.5897461 -3.8172554 5.7043187 2.882175 -395.19922 0 909500 -395.19923 -395.19923 0.66388767 0.96115124 0.51145701 0.51905477 -395.19923 0 909600 -395.19923 -395.19923 0.14964789 -0.087173998 0.45195296 0.084164718 -395.19923 0 909700 -395.19923 -395.19923 -0.0095359445 0.0094655806 -0.0097200838 -0.02835333 -395.19923 0 909800 -395.19923 -395.19923 0.024695551 -0.0058421025 -0.0045832751 0.084512032 -395.19923 0 909900 -395.19923 -395.19923 0.23598271 0.36209871 -0.11650923 0.46235864 -395.19923 0 910000 -395.19923 -395.19923 0.097173357 0.13639144 0.071657772 0.083470859 -395.19923 0 910100 -395.19923 -395.19923 9.4000396e-06 -6.5412784e-05 -0.00017037559 0.00026398849 -395.19923 0 910200 -395.19923 -395.19923 -5.4326039e-06 1.8484967e-05 -1.8903968e-05 -1.587881e-05 -395.19923 0 910300 -395.19923 -395.19923 -4.7055739e-09 4.0955583e-08 -6.8284984e-08 1.3212679e-08 -395.19923 0 910400 -395.19923 -395.19923 -2.3192472e-09 -2.2541575e-09 -3.1369165e-09 -1.5666677e-09 -395.19923 0 910410 -395.19923 -395.19923 -2.2411136e-08 7.1301252e-09 -3.5761024e-08 -3.860251e-08 -395.19923 0 Loop time of 2.71179 on 1 procs for 1122 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193343209 -395.199231725 -395.199231725 Force two-norm initial, final = 0.790168 6.39309e-11 Force max component initial, final = 0.741952 4.6386e-11 Final line search alpha, max atom move = 1 4.6386e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3339 | 2.3339 | 2.3339 | 0.0 | 86.07 Neigh | 0.12048 | 0.12048 | 0.12048 | 0.0 | 4.44 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 1.64 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.05 Other | | 0.2114 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 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 : 910410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910410 -395.28603 -395.28603 -332.8115 -223.16956 -137.34062 -637.92432 -395.28603 0 910500 -395.29145 -395.29145 -7.2142217 -7.2367893 -10.518881 -3.8869951 -395.29145 0 910600 -395.29152 -395.29152 0.53916561 1.1655689 0.43374193 0.018185965 -395.29152 0 910700 -395.29152 -395.29152 0.27276147 0.53886662 0.594367 -0.31494922 -395.29152 0 910800 -395.29152 -395.29152 0.087291545 0.09184788 0.059615258 0.1104115 -395.29152 0 910900 -395.29152 -395.29152 -0.14756155 -0.058752043 -0.21498589 -0.16894673 -395.29152 0 911000 -395.29152 -395.29152 -0.068458769 -0.098379123 -0.023759458 -0.083237726 -395.29152 0 911100 -395.29152 -395.29152 -0.063420549 -0.15580901 -0.019361009 -0.015091631 -395.29152 0 911200 -395.29152 -395.29152 -0.020875824 -0.023640016 -0.036508071 -0.0024793841 -395.29152 0 911300 -395.29152 -395.29152 -0.0080811589 -0.0071713919 -0.0082950135 -0.0087770714 -395.29152 0 911400 -395.29152 -395.29152 -3.2484784e-05 -2.2730876e-05 -1.1310032e-05 -6.3413444e-05 -395.29152 0 911500 -395.29152 -395.29152 2.8349289e-05 2.8827141e-05 2.8849945e-05 2.7370782e-05 -395.29152 0 911600 -395.29152 -395.29152 1.4878275e-08 1.7364838e-08 8.9713327e-09 1.8298653e-08 -395.29152 0 911640 -395.29152 -395.29152 3.5372234e-11 -1.6596435e-10 7.6897468e-10 -4.9689363e-10 -395.29152 0 Loop time of 1.90269 on 1 procs for 1230 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.286025039 -395.291518012 -395.291518012 Force two-norm initial, final = 0.855343 3.99367e-12 Force max component initial, final = 0.766094 9.23012e-13 Final line search alpha, max atom move = 1 9.23012e-13 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6121 | 1.6121 | 1.6121 | 0.0 | 84.73 Neigh | 0.062274 | 0.062274 | 0.062274 | 0.0 | 3.27 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 2.87 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.08 Other | | 0.1719 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 95 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 : 911640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911640 -395.36959 -395.36959 -355.29379 -396.00998 -103.59991 -566.27149 -395.36959 0 911700 -395.37339 -395.37339 -17.201877 -37.424255 -20.523882 6.3425074 -395.37339 0 911800 -395.37348 -395.37348 -0.32396803 0.380697 -0.94634841 -0.40625268 -395.37348 0 911900 -395.37348 -395.37348 -0.23754967 -0.16371969 -0.33076849 -0.21816084 -395.37348 0 912000 -395.37348 -395.37348 0.099598768 0.28931096 -0.56821574 0.57770109 -395.37348 0 912100 -395.37348 -395.37348 -0.0046384796 0.0033891099 -0.01896517 0.0016606216 -395.37348 0 912200 -395.37348 -395.37348 -0.00027745909 -0.00039064881 -0.00029869874 -0.00014302973 -395.37348 0 912300 -395.37348 -395.37348 -0.00026392554 -0.00029855109 -0.00017533822 -0.00031788732 -395.37348 0 912352 -395.37348 -395.37348 -1.3248041e-07 7.6935528e-08 -2.3839994e-07 -2.3597682e-07 -395.37348 0 Loop time of 1.51012 on 1 procs for 712 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.369593345 -395.37348233 -395.37348233 Force two-norm initial, final = 0.85902 1.93453e-08 Force max component initial, final = 0.679764 4.84446e-09 Final line search alpha, max atom move = 1 4.84446e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2542 | 1.2542 | 1.2542 | 0.0 | 83.05 Neigh | 0.050456 | 0.050456 | 0.050456 | 0.0 | 3.34 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 1.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.1764 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912352 -395.43319 -395.43319 -343.31603 -474.33045 -76.463872 -479.15378 -395.43319 0 912400 -395.43584 -395.43584 40.21496 69.633429 16.061034 34.950418 -395.43584 0 912500 -395.43596 -395.43596 -0.57163401 0.34653198 1.4054344 -3.4668684 -395.43596 0 912600 -395.43596 -395.43596 -0.25990074 -1.5167553 -0.11321056 0.85026361 -395.43596 0 912700 -395.43596 -395.43596 0.11913875 0.12122713 0.16517142 0.071017715 -395.43596 0 912800 -395.43596 -395.43596 -0.0332274 -0.045519215 -0.03157618 -0.022586806 -395.43596 0 912900 -395.43596 -395.43596 0.00063298493 0.00065725575 0.00062888865 0.00061281038 -395.43596 0 912944 -395.43596 -395.43596 -1.0396784e-06 -1.0455848e-05 -8.4212582e-06 1.5758071e-05 -395.43596 0 Loop time of 0.825467 on 1 procs for 592 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.433189837 -395.435958873 -395.435958873 Force two-norm initial, final = 0.828242 2.93477e-08 Force max component initial, final = 0.574949 1.89065e-08 Final line search alpha, max atom move = 1 1.89065e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69638 | 0.69638 | 0.69638 | 0.0 | 84.36 Neigh | 0.041241 | 0.041241 | 0.041241 | 0.0 | 5.00 Comm | 0.022818 | 0.022818 | 0.022818 | 0.0 | 2.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.08 Other | | 0.06425 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912944 -395.47358 -395.47358 -257.04757 -390.36279 -39.057796 -341.72213 -395.47358 0 913000 -395.47493 -395.47493 -4.0076227 -3.5288566 4.12361 -12.617622 -395.47493 0 913100 -395.475 -395.475 1.1070855 1.1380567 0.90995351 1.2732464 -395.475 0 913200 -395.475 -395.475 -0.22554917 -0.86514521 0.039242407 0.14925528 -395.475 0 913300 -395.475 -395.475 -0.079937623 0.59207078 0.32113711 -1.1530208 -395.475 0 913400 -395.475 -395.475 0.035766751 0.047805027 0.033480218 0.026015009 -395.475 0 913500 -395.475 -395.475 -0.00023881128 -6.5397932e-05 0.00040239717 -0.0010534331 -395.475 0 913600 -395.475 -395.475 1.1198309e-05 5.1572194e-05 0.00015621731 -0.00017419458 -395.475 0 913700 -395.475 -395.475 6.1417312e-06 -4.3411692e-06 1.3017725e-05 9.7486377e-06 -395.475 0 913800 -395.475 -395.475 7.112491e-09 5.8362753e-09 6.9195497e-09 8.581648e-09 -395.475 0 913850 -395.475 -395.475 5.7577277e-09 1.66278e-09 1.0092741e-08 5.5176618e-09 -395.475 0 Loop time of 1.5459 on 1 procs for 906 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.473576087 -395.47500484 -395.47500484 Force two-norm initial, final = 0.632449 1.4001e-11 Force max component initial, final = 0.468215 1.20988e-11 Final line search alpha, max atom move = 1 1.20988e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 83.33 Neigh | 0.061229 | 0.061229 | 0.061229 | 0.0 | 3.96 Comm | 0.046473 | 0.046473 | 0.046473 | 0.0 | 3.01 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.07 Other | | 0.1487 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913850 -395.49093 -395.49093 -115.61934 -214.45036 15.836914 -148.24457 -395.49093 0 913900 -395.49123 -395.49123 12.348157 1.9403175 24.126228 10.977927 -395.49123 0 914000 -395.49124 -395.49124 0.086540041 2.8777615 0.25141321 -2.8695545 -395.49124 0 914100 -395.49124 -395.49124 -0.13578245 -1.1358262 -0.24513463 0.97361353 -395.49124 0 914200 -395.49124 -395.49124 0.0013723896 0.0086651219 0.025476783 -0.030024736 -395.49124 0 914300 -395.49124 -395.49124 0.00019347594 1.1756413e-05 1.6342609e-05 0.0005523288 -395.49124 0 914400 -395.49124 -395.49124 -8.5040081e-06 -1.0935711e-05 -8.6106381e-06 -5.9656748e-06 -395.49124 0 914500 -395.49124 -395.49124 8.6246518e-08 3.3207588e-08 1.5072016e-07 7.4811804e-08 -395.49124 0 914600 -395.49124 -395.49124 -3.0178103e-09 2.7659575e-09 -2.6585467e-09 -9.1608418e-09 -395.49124 0 914655 -395.49124 -395.49124 3.3653214e-09 7.806247e-10 2.3846795e-09 6.93066e-09 -395.49124 0 Loop time of 1.17446 on 1 procs for 805 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.490934329 -395.491242545 -395.491242545 Force two-norm initial, final = 0.31621 1.02797e-11 Force max component initial, final = 0.257137 8.30978e-12 Final line search alpha, max atom move = 1 8.30978e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 86.38 Neigh | 0.014709 | 0.014709 | 0.014709 | 0.0 | 1.25 Comm | 0.055785 | 0.055785 | 0.055785 | 0.0 | 4.75 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.08 Other | | 0.08839 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 914655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914655 -395.48617 -395.48617 43.730271 -16.288229 86.099135 61.379907 -395.48617 0 914700 -395.48626 -395.48626 -0.54152522 0.82603877 -2.4022405 -0.048373968 -395.48626 0 914800 -395.48626 -395.48626 4.2848017 9.204623 0.099726271 3.5500557 -395.48626 0 914900 -395.48626 -395.48626 0.0039177698 -0.011761935 0.021020598 0.0024946473 -395.48626 0 915000 -395.48626 -395.48626 0.00031617292 -0.012559199 0.0066928253 0.0068148928 -395.48626 0 915100 -395.48626 -395.48626 7.5784906e-07 -1.2242503e-05 -9.9388989e-06 2.4454949e-05 -395.48626 0 915200 -395.48626 -395.48626 -9.0311152e-08 -1.0916239e-07 -7.7111698e-08 -8.4659369e-08 -395.48626 0 915300 -395.48626 -395.48626 -7.0916845e-10 -5.6495863e-10 -1.1312839e-09 -4.3126288e-10 -395.48626 0 915309 -395.48626 -395.48626 -1.2663179e-09 -1.8101081e-09 -8.8476236e-10 -1.1040832e-09 -395.48626 0 Loop time of 1.40919 on 1 procs for 654 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.486172053 -395.486264776 -395.486264776 Force two-norm initial, final = 0.130554 2.8902e-12 Force max component initial, final = 0.103222 2.17038e-12 Final line search alpha, max atom move = 1 2.17038e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 84.12 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 1.19 Comm | 0.04338 | 0.04338 | 0.04338 | 0.0 | 3.08 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.1628 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 915309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915309 -395.46031 -395.46031 169.54157 128.70349 162.33371 217.58752 -395.46031 0 915400 -395.46073 -395.46073 -1.5526731 -1.0005483 -2.1093528 -1.5481182 -395.46073 0 915500 -395.46075 -395.46075 -0.10440952 -0.25476626 0.15226118 -0.21072347 -395.46075 0 915600 -395.46075 -395.46075 -0.65155962 -0.65081294 -0.62190027 -0.68196565 -395.46075 0 915700 -395.46075 -395.46075 -0.13793246 -0.16431971 -0.032075665 -0.21740202 -395.46075 0 915800 -395.46075 -395.46075 0.026129437 -0.041743186 -0.18610445 0.30623594 -395.46075 0 915900 -395.46075 -395.46075 -0.0052476064 -0.038761484 -0.055510523 0.078529188 -395.46075 0 916000 -395.46075 -395.46075 0.010970991 0.070416353 0.0046343184 -0.042137699 -395.46075 0 916100 -395.46075 -395.46075 -0.00068110958 -0.00067424647 -0.001071456 -0.00029762626 -395.46075 0 916200 -395.46075 -395.46075 -9.6017054e-05 -3.9273785e-05 -0.00018659892 -6.2178461e-05 -395.46075 0 916300 -395.46075 -395.46075 -1.9330888e-07 -2.8777786e-07 1.1281407e-08 -3.0343019e-07 -395.46075 0 916400 -395.46075 -395.46075 8.3965734e-09 2.5874522e-09 1.8490213e-08 4.1120547e-09 -395.46075 0 916458 -395.46075 -395.46075 -3.3812909e-09 -3.7602193e-09 -1.6958333e-09 -4.68782e-09 -395.46075 0 Loop time of 2.7529 on 1 procs for 1149 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.46030506 -395.46074794 -395.46074794 Force two-norm initial, final = 0.364601 8.04583e-12 Force max component initial, final = 0.260874 5.62082e-12 Final line search alpha, max atom move = 1 5.62082e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3519 | 2.3519 | 2.3519 | 0.0 | 85.43 Neigh | 0.051638 | 0.051638 | 0.051638 | 0.0 | 1.88 Comm | 0.068816 | 0.068816 | 0.068816 | 0.0 | 2.50 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.04 Other | | 0.279 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916458 -395.41436 -395.41436 237.99476 182.55457 227.37879 304.05093 -395.41436 0 916500 -395.41512 -395.41512 -4.1852643 -0.096023886 -0.4953446 -11.964424 -395.41512 0 916600 -395.41516 -395.41516 -0.39062816 -0.75309277 -0.76993166 0.35113996 -395.41516 0 916700 -395.41516 -395.41516 -0.035056788 -0.040641461 -0.094751438 0.030222535 -395.41516 0 916800 -395.41516 -395.41516 0.00011724655 -0.0018192342 0.00034301285 0.001827961 -395.41516 0 916900 -395.41516 -395.41516 -6.2087042e-06 -7.7820504e-06 -5.3365317e-06 -5.5075306e-06 -395.41516 0 916943 -395.41516 -395.41516 3.9637839e-07 1.0595893e-05 1.3468314e-08 -9.4202259e-06 -395.41516 0 Loop time of 1.18554 on 1 procs for 485 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.414357984 -395.41516413 -395.41516413 Force two-norm initial, final = 0.51089 1.70519e-08 Force max component initial, final = 0.364612 1.27097e-08 Final line search alpha, max atom move = 1 1.27097e-08 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98086 | 0.98086 | 0.98086 | 0.0 | 82.73 Neigh | 0.035626 | 0.035626 | 0.035626 | 0.0 | 3.01 Comm | 0.067952 | 0.067952 | 0.067952 | 0.0 | 5.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.05 Other | | 0.1004 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916943 -395.35236 -395.35236 278.85916 193.34453 260.18356 383.04938 -395.35236 0 917000 -395.35377 -395.35377 7.0979402 4.9810521 9.5571717 6.7555967 -395.35377 0 917100 -395.35382 -395.35382 0.62196837 0.16706174 0.29452316 1.4043202 -395.35382 0 917200 -395.35382 -395.35382 0.71860106 1.3808761 -0.14122882 0.91615584 -395.35382 0 917300 -395.35382 -395.35382 0.12879311 0.16939188 -0.11558423 0.33257166 -395.35382 0 917400 -395.35382 -395.35382 0.010877788 0.0018726702 -0.0089994589 0.039760153 -395.35382 0 917500 -395.35382 -395.35382 0.011132547 0.0014860262 0.076527981 -0.044616366 -395.35382 0 917600 -395.35382 -395.35382 -0.0046376907 -0.014012947 0.037790988 -0.037691113 -395.35382 0 917700 -395.35382 -395.35382 0.0034624573 0.0028639679 0.0040506654 0.0034727387 -395.35382 0 917800 -395.35382 -395.35382 2.2425975e-05 8.5928307e-05 -5.9660108e-05 4.1009726e-05 -395.35382 0 917900 -395.35382 -395.35382 -7.8253436e-08 -7.913881e-08 -7.935261e-08 -7.6268887e-08 -395.35382 0 918000 -395.35382 -395.35382 -7.9061544e-10 -2.9327446e-10 -1.5793102e-09 -4.9926167e-10 -395.35382 0 918022 -395.35382 -395.35382 -2.9966801e-09 -1.9177308e-09 -1.0666677e-08 3.5943673e-09 -395.35382 0 Loop time of 2.16717 on 1 procs for 1079 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.352357474 -395.353822122 -395.353822122 Force two-norm initial, final = 0.610464 2.88907e-11 Force max component initial, final = 0.459477 1.27984e-11 Final line search alpha, max atom move = 1 1.27984e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9006 | 1.9006 | 1.9006 | 0.0 | 87.70 Neigh | 0.033202 | 0.033202 | 0.033202 | 0.0 | 1.53 Comm | 0.037712 | 0.037712 | 0.037712 | 0.0 | 1.74 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.05 Other | | 0.1942 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918022 -395.28565 -395.28565 311.0381 214.06992 262.03726 457.00712 -395.28565 0 918100 -395.28804 -395.28804 -18.347763 -4.8021507 -23.698069 -26.543068 -395.28804 0 918200 -395.2881 -395.2881 0.20427889 -0.085502818 0.41659368 0.2817458 -395.2881 0 918300 -395.2881 -395.2881 0.37898164 0.39622207 0.45921344 0.28150941 -395.2881 0 918400 -395.2881 -395.2881 -0.055799224 -0.29109399 -0.086335058 0.21003138 -395.2881 0 918500 -395.2881 -395.2881 0.09776482 0.061774381 0.11144386 0.12007622 -395.2881 0 918600 -395.2881 -395.2881 -8.3513224e-05 0.00010272893 -0.00048221335 0.00012894476 -395.2881 0 918700 -395.2881 -395.2881 -1.9352148e-05 0.00064518839 3.4483996e-05 -0.00073772883 -395.2881 0 918768 -395.2881 -395.2881 -7.4588657e-08 -8.0803886e-06 7.3868687e-06 4.6975393e-07 -395.2881 0 Loop time of 1.78819 on 1 procs for 746 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285652888 -395.288100916 -395.288100916 Force two-norm initial, final = 0.694546 3.54315e-08 Force max component initial, final = 0.548384 9.69945e-09 Final line search alpha, max atom move = 1 9.69945e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4275 | 1.4275 | 1.4275 | 0.0 | 79.83 Neigh | 0.1447 | 0.1447 | 0.1447 | 0.0 | 8.09 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 2.25 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.016389 | 0.016389 | 0.016389 | 0.0 | 0.92 Other | | 0.1593 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918768 -395.22531 -395.22531 239.05808 132.21744 227.67667 357.28013 -395.22531 0 918800 -395.2267 -395.2267 -6.0205827 -5.27387 -6.7555354 -6.0323426 -395.2267 0 918900 -395.22684 -395.22684 1.8350713 1.7317476 2.5052711 1.2681952 -395.22684 0 919000 -395.22684 -395.22684 0.30451216 0.39047553 0.63894794 -0.115887 -395.22684 0 919100 -395.22684 -395.22684 0.28423179 0.40069658 0.15731585 0.29468295 -395.22684 0 919200 -395.22684 -395.22684 -0.010937286 -0.021928422 -0.0019263964 -0.0089570403 -395.22684 0 919300 -395.22684 -395.22684 0.0041938178 0.0033463832 0.010971772 -0.0017367021 -395.22684 0 919400 -395.22684 -395.22684 1.8450409e-05 -0.00037074011 0.00067856404 -0.0002524727 -395.22684 0 919500 -395.22684 -395.22684 0.00062752277 0.00070481747 0.00073504073 0.00044271011 -395.22684 0 919600 -395.22684 -395.22684 1.3497678e-09 2.6881725e-08 -2.085938e-08 -1.973042e-09 -395.22684 0 919682 -395.22684 -395.22684 -1.1052772e-08 4.4801931e-09 -9.6531117e-09 -2.7985397e-08 -395.22684 0 Loop time of 2.14617 on 1 procs for 914 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225313087 -395.226840832 -395.226840832 Force two-norm initial, final = 0.541914 3.77448e-11 Force max component initial, final = 0.428901 3.35985e-11 Final line search alpha, max atom move = 1 3.35985e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8483 | 1.8483 | 1.8483 | 0.0 | 86.12 Neigh | 0.07379 | 0.07379 | 0.07379 | 0.0 | 3.44 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 1.93 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1815 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 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 : 919682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919682 -395.17321 -395.17321 152.43115 46.651727 166.17992 244.46181 -395.17321 0 919700 -395.17377 -395.17377 -40.668632 26.759115 -100.66547 -48.099543 -395.17377 0 919800 -395.1739 -395.1739 -0.91477601 -0.74830247 -0.97235531 -1.0236702 -395.1739 0 919900 -395.1739 -395.1739 -0.25382251 -0.52357827 0.029353689 -0.26724294 -395.1739 0 920000 -395.1739 -395.1739 -0.086120309 -0.16192583 0.035003691 -0.13143879 -395.1739 0 920100 -395.1739 -395.1739 -0.001217058 -0.0059393051 0.0030977727 -0.00080964161 -395.1739 0 920137 -395.1739 -395.1739 0.0088116818 0.063991811 -0.048173146 0.01061638 -395.1739 0 Loop time of 1.13526 on 1 procs for 455 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1732096 -395.173902673 -395.173902673 Force two-norm initial, final = 0.364587 9.89791e-05 Force max component initial, final = 0.29357 7.6868e-05 Final line search alpha, max atom move = 1 7.6868e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98959 | 0.98959 | 0.98959 | 0.0 | 87.17 Neigh | 0.019632 | 0.019632 | 0.019632 | 0.0 | 1.73 Comm | 0.0331 | 0.0331 | 0.0331 | 0.0 | 2.92 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.04 Other | | 0.0923 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920137 -395.13425 -395.13425 85.780888 2.9450375 86.953437 167.44419 -395.13425 0 920200 -395.13452 -395.13452 -8.5107059 -0.79493928 -16.622452 -8.1147267 -395.13452 0 920300 -395.13454 -395.13454 -0.22213552 -0.27824809 -0.30640768 -0.081750777 -395.13454 0 920400 -395.13454 -395.13454 -0.057374002 -0.001432185 -0.066066397 -0.10462342 -395.13454 0 920500 -395.13454 -395.13454 -0.021935492 -0.084196825 0.10872994 -0.090339587 -395.13454 0 920600 -395.13454 -395.13454 -6.5873543e-06 -0.00048006481 -0.00266544 0.0031257428 -395.13454 0 920700 -395.13454 -395.13454 -8.3109536e-06 -4.424549e-06 -1.4318602e-05 -6.1897097e-06 -395.13454 0 920800 -395.13454 -395.13454 -8.7735065e-07 -5.5965038e-07 -1.0840135e-06 -9.8838807e-07 -395.13454 0 920900 -395.13454 -395.13454 6.9263872e-08 1.0505459e-07 6.8020753e-08 3.4716268e-08 -395.13454 0 920997 -395.13454 -395.13454 -2.7632504e-09 -3.3140409e-10 -2.3572846e-09 -5.6010625e-09 -395.13454 0 Loop time of 2.22529 on 1 procs for 860 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134251759 -395.134541381 -395.134541381 Force two-norm initial, final = 0.229356 7.61867e-12 Force max component initial, final = 0.20113 6.72779e-12 Final line search alpha, max atom move = 1 6.72779e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9391 | 1.9391 | 1.9391 | 0.0 | 87.14 Neigh | 0.06731 | 0.06731 | 0.06731 | 0.0 | 3.02 Comm | 0.060426 | 0.060426 | 0.060426 | 0.0 | 2.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.05 Other | | 0.1572 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 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 : 920997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920997 -395.11272 -395.11272 24.751927 -22.209099 -2.2800205 98.7449 -395.11272 0 921000 -395.11273 -395.11273 5.6428305 6.3574911 6.5739566 3.9970437 -395.11273 0 921100 -395.11279 -395.11279 -0.24949277 -0.12371982 -0.48480039 -0.1399581 -395.11279 0 921200 -395.11279 -395.11279 -0.73601904 -0.53066697 -0.62950213 -1.047888 -395.11279 0 921300 -395.11279 -395.11279 0.098117032 0.11764787 -0.0083027621 0.18500599 -395.11279 0 921400 -395.11279 -395.11279 0.27258399 0.22582297 0.33795668 0.25397234 -395.11279 0 921500 -395.11279 -395.11279 0.010699555 0.015381941 0.0099543 0.006762424 -395.11279 0 921600 -395.11279 -395.11279 0.00013656758 0.0001285633 0.00060598061 -0.00032484118 -395.11279 0 921700 -395.11279 -395.11279 9.4077516e-07 2.3555346e-06 4.542077e-06 -4.0752861e-06 -395.11279 0 921800 -395.11279 -395.11279 -2.5994797e-09 -3.8628387e-09 -1.1894666e-09 -2.7461339e-09 -395.11279 0 921900 -395.11279 -395.11279 4.8231469e-12 -6.0855274e-10 1.0856042e-09 -4.6258201e-10 -395.11279 0 921937 -395.11279 -395.11279 3.0021052e-09 3.2169622e-09 2.9990415e-09 2.7903119e-09 -395.11279 0 Loop time of 1.39945 on 1 procs for 940 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112719852 -395.112791987 -395.112791987 Force two-norm initial, final = 0.122406 6.43031e-12 Force max component initial, final = 0.118629 3.8651e-12 Final line search alpha, max atom move = 1 3.8651e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 85.76 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.03 Comm | 0.033134 | 0.033134 | 0.033134 | 0.0 | 2.37 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.08 Other | | 0.1505 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 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 : 921937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921937 -395.10961 -395.10961 -40.260155 -51.043531 -93.831388 24.094454 -395.10961 0 922000 -395.10966 -395.10966 -1.7799583 -1.8977328 -0.88780069 -2.5543412 -395.10966 0 922100 -395.10966 -395.10966 -0.052551229 0.4648293 -0.27323836 -0.34924463 -395.10966 0 922200 -395.10966 -395.10966 -0.02428664 -0.02061037 -0.028276088 -0.023973462 -395.10966 0 922300 -395.10966 -395.10966 1.4243363e-05 -5.8470273e-05 0.00011379402 -1.2593662e-05 -395.10966 0 922400 -395.10966 -395.10966 -1.0691084e-07 -1.3707036e-07 -1.6523109e-07 -1.8431077e-08 -395.10966 0 922480 -395.10966 -395.10966 -3.9425746e-09 2.640854e-08 -1.3086119e-08 -2.5150145e-08 -395.10966 0 Loop time of 0.864277 on 1 procs for 543 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109605031 -395.109663053 -395.109663053 Force two-norm initial, final = 0.133574 4.73134e-11 Force max component initial, final = 0.112732 3.17273e-11 Final line search alpha, max atom move = 1 3.17273e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74112 | 0.74112 | 0.74112 | 0.0 | 85.75 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.15 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 2.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.0848 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922480 -395.12268 -395.12268 -115.72475 -102.08562 -177.18659 -67.902044 -395.12268 0 922500 -395.12297 -395.12297 -8.8574916 -24.312996 -28.099155 25.839676 -395.12297 0 922600 -395.123 -395.123 -0.60902444 -0.72033666 1.5166604 -2.6233971 -395.123 0 922700 -395.123 -395.123 -0.088902129 -0.21847834 0.50762257 -0.55585061 -395.123 0 922800 -395.123 -395.123 0.062215076 -0.16195406 0.29103539 0.057563897 -395.123 0 922900 -395.123 -395.123 0.03705779 0.0016616876 -0.15614142 0.2656531 -395.123 0 923000 -395.123 -395.123 -0.27154701 -0.18190448 -0.41435768 -0.21837887 -395.123 0 923100 -395.123 -395.123 -0.12993838 -0.15790596 -0.22111352 -0.010795664 -395.123 0 923200 -395.123 -395.123 -0.001991897 -0.015922685 0.0098366183 0.00011037576 -395.123 0 923300 -395.123 -395.123 0.025027886 0.023315942 0.021298388 0.030469326 -395.123 0 923400 -395.123 -395.123 -9.9184452e-07 -2.6399937e-05 2.1465445e-05 1.9589589e-06 -395.123 0 923500 -395.123 -395.123 -2.9759467e-08 -1.6020651e-06 3.6824634e-06 -2.1696767e-06 -395.123 0 923600 -395.123 -395.123 -1.1705888e-09 -1.2642464e-10 -7.9953988e-10 -2.5858019e-09 -395.123 0 923700 -395.123 -395.123 -1.1648909e-09 -5.7049775e-09 -3.1063909e-10 2.520944e-09 -395.123 0 923718 -395.123 -395.123 -4.9859877e-10 -8.6286251e-10 -7.7353343e-10 1.4059963e-10 -395.123 0 Loop time of 2.01352 on 1 procs for 1238 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122679083 -395.123002941 -395.123002941 Force two-norm initial, final = 0.263758 1.63509e-12 Force max component initial, final = 0.212862 1.03647e-12 Final line search alpha, max atom move = 1 1.03647e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.756 | 1.756 | 1.756 | 0.0 | 87.21 Neigh | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.89 Comm | 0.055325 | 0.055325 | 0.055325 | 0.0 | 2.75 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.07 Other | | 0.1826 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923718 -395.14793 -395.14793 -202.13837 -181.80715 -239.34807 -185.25989 -395.14793 0 923800 -395.14893 -395.14893 -6.1359436 -9.0084297 -5.0330034 -4.3663975 -395.14893 0 923900 -395.14895 -395.14895 -1.035718 -0.95971798 -0.87203827 -1.2753977 -395.14895 0 924000 -395.14896 -395.14896 -0.0087865015 -0.04399774 -0.00035535021 0.017993586 -395.14896 0 924100 -395.14896 -395.14896 8.1308155e-06 -0.00021146734 -9.8320901e-05 0.00033418069 -395.14896 0 924200 -395.14896 -395.14896 1.1589414e-06 1.6664755e-06 1.3742317e-06 4.36117e-07 -395.14896 0 924300 -395.14896 -395.14896 -3.2522147e-09 -5.9836119e-09 -7.2014706e-10 -3.0528851e-09 -395.14896 0 924338 -395.14896 -395.14896 -4.760692e-10 -2.9619626e-10 7.3941756e-10 -1.8714289e-09 -395.14896 0 Loop time of 1.40273 on 1 procs for 620 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147932119 -395.14895582 -395.14895582 Force two-norm initial, final = 0.432386 4.17408e-12 Force max component initial, final = 0.287483 2.24727e-12 Final line search alpha, max atom move = 1 2.24727e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 86.50 Neigh | 0.045398 | 0.045398 | 0.045398 | 0.0 | 3.24 Comm | 0.023712 | 0.023712 | 0.023712 | 0.0 | 1.69 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1194 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 924338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924338 -395.1826 -395.1826 -279.09689 -260.84727 -265.65165 -310.79174 -395.1826 0 924400 -395.18459 -395.18459 0.27267026 -1.8914462 -4.6465982 7.3560552 -395.18459 0 924500 -395.18466 -395.18466 -0.36051241 0.060087749 -0.37054066 -0.77108434 -395.18466 0 924600 -395.18466 -395.18466 -0.084494567 -0.12906528 0.013171292 -0.13758971 -395.18466 0 924700 -395.18466 -395.18466 0.00013562103 -0.0060790102 0.0039266482 0.0025592251 -395.18466 0 924800 -395.18466 -395.18466 -2.1238101e-06 2.1504876e-06 -2.2029931e-06 -6.3189247e-06 -395.18466 0 924900 -395.18466 -395.18466 -2.2174527e-06 -3.2656971e-06 -2.0402384e-06 -1.3464226e-06 -395.18466 0 925000 -395.18466 -395.18466 5.3547967e-08 -1.3388585e-07 -6.0660627e-07 9.0113601e-07 -395.18466 0 925100 -395.18466 -395.18466 5.1174087e-08 5.4669622e-08 5.4833853e-08 4.4018787e-08 -395.18466 0 925186 -395.18466 -395.18466 6.4928e-10 3.4062235e-10 -2.6387189e-10 1.8710895e-09 -395.18466 0 Loop time of 2.1577 on 1 procs for 848 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182600057 -395.184655893 -395.184655893 Force two-norm initial, final = 0.594472 5.31389e-12 Force max component initial, final = 0.373166 2.24609e-12 Final line search alpha, max atom move = 1 2.24609e-12 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 84.05 Neigh | 0.10389 | 0.10389 | 0.10389 | 0.0 | 4.81 Comm | 0.068581 | 0.068581 | 0.068581 | 0.0 | 3.18 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.04 Other | | 0.1703 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925186 -395.22155 -395.22155 -239.33695 -202.6281 -256.40877 -258.97398 -395.22155 0 925200 -395.22246 -395.22246 78.848261 91.835919 26.060723 118.64814 -395.22246 0 925300 -395.22272 -395.22272 2.4689592 -0.14558939 1.5430909 6.0093761 -395.22272 0 925400 -395.22272 -395.22272 -0.062150606 -0.094561535 0.019992603 -0.11188288 -395.22272 0 925500 -395.22272 -395.22272 0.023615093 0.012153092 0.033310539 0.02538165 -395.22272 0 925600 -395.22272 -395.22272 -1.0751409e-05 0.00011938305 -0.00011257038 -3.9066902e-05 -395.22272 0 925700 -395.22272 -395.22272 1.6375137e-07 1.3074321e-06 1.0288198e-06 -1.8449977e-06 -395.22272 0 925800 -395.22272 -395.22272 -3.3409661e-08 -2.8050825e-08 -4.6897845e-08 -2.5280314e-08 -395.22272 0 925900 -395.22272 -395.22272 -1.7670501e-09 -5.0777095e-09 -3.0877679e-09 2.8643272e-09 -395.22272 0 925932 -395.22272 -395.22272 -1.2710985e-09 -1.755949e-09 -8.5689813e-10 -1.2004485e-09 -395.22272 0 Loop time of 1.89531 on 1 procs for 746 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.221549395 -395.222719797 -395.222719797 Force two-norm initial, final = 0.50941 3.00559e-12 Force max component initial, final = 0.310808 2.10683e-12 Final line search alpha, max atom move = 1 2.10683e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6945 | 1.6945 | 1.6945 | 0.0 | 89.40 Neigh | 0.08397 | 0.08397 | 0.08397 | 0.0 | 4.43 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 1.43 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.04 Other | | 0.08873 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925932 -395.25162 -395.25162 -171.73405 -127.43453 -221.33822 -166.4294 -395.25162 0 926000 -395.25205 -395.25205 -0.11138437 0.33340818 -0.13888666 -0.52867464 -395.25205 0 926100 -395.25206 -395.25206 -0.12978071 0.35852356 -0.3724729 -0.37539281 -395.25206 0 926200 -395.25206 -395.25206 -0.080841129 -0.086811709 -0.078920396 -0.076791283 -395.25206 0 926300 -395.25206 -395.25206 0.01770503 0.014282949 0.028149744 0.010682397 -395.25206 0 926400 -395.25206 -395.25206 0.018298517 0.015337237 0.01890581 0.020652504 -395.25206 0 926417 -395.25206 -395.25206 -0.00082326014 -0.0010789217 -0.0045242781 0.0031334193 -395.25206 0 Loop time of 1.12609 on 1 procs for 485 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251616902 -395.252063882 -395.252063882 Force two-norm initial, final = 0.370312 6.9773e-06 Force max component initial, final = 0.265547 5.42744e-06 Final line search alpha, max atom move = 1 5.42744e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95935 | 0.95935 | 0.95935 | 0.0 | 85.19 Neigh | 0.034321 | 0.034321 | 0.034321 | 0.0 | 3.05 Comm | 0.03158 | 0.03158 | 0.03158 | 0.0 | 2.80 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.04 Other | | 0.1002 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926417 -395.26788 -395.26788 -106.2255 -48.258665 -163.22409 -107.19375 -395.26788 0 926500 -395.26807 -395.26807 -0.54313926 -1.4536062 1.2901056 -1.4659171 -395.26807 0 926600 -395.26807 -395.26807 -0.034475704 -0.2209528 0.13853088 -0.021005197 -395.26807 0 926700 -395.26807 -395.26807 -0.012354179 -0.0071157639 -0.05922546 0.029278685 -395.26807 0 926800 -395.26807 -395.26807 -0.046881155 0.020970271 -0.19936002 0.037746278 -395.26807 0 926900 -395.26807 -395.26807 0.00036873701 0.00060806362 0.00045342835 4.4719047e-05 -395.26807 0 927000 -395.26807 -395.26807 -0.00034989809 -0.00060519215 -0.00019680389 -0.00024769824 -395.26807 0 927032 -395.26807 -395.26807 -2.8369898e-06 -1.0837163e-06 -7.4443639e-06 1.7110803e-08 -395.26807 0 Loop time of 1.1045 on 1 procs for 615 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267879156 -395.268071049 -395.268071049 Force two-norm initial, final = 0.244025 2.67572e-08 Force max component initial, final = 0.195777 8.92892e-09 Final line search alpha, max atom move = 1 8.92892e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92738 | 0.92738 | 0.92738 | 0.0 | 83.96 Neigh | 0.034976 | 0.034976 | 0.034976 | 0.0 | 3.17 Comm | 0.035576 | 0.035576 | 0.035576 | 0.0 | 3.22 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.1058 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927032 -395.26996 -395.26996 -19.906996 74.705998 -106.5994 -27.827588 -395.26996 0 927100 -395.27001 -395.27001 -0.23492774 -0.20160413 -0.28675986 -0.21641925 -395.27001 0 927200 -395.27001 -395.27001 0.29886151 0.21635194 0.20901498 0.47121763 -395.27001 0 927300 -395.27001 -395.27001 0.19568576 0.39050361 0.068181834 0.12837185 -395.27001 0 927400 -395.27001 -395.27001 -0.13479631 -0.28762036 -0.029146428 -0.087622156 -395.27001 0 927500 -395.27001 -395.27001 0.00029368257 -0.0024237906 0.001297368 0.0020074703 -395.27001 0 927600 -395.27001 -395.27001 -0.00059210032 -0.00059540167 -0.00080458976 -0.00037630953 -395.27001 0 927700 -395.27001 -395.27001 3.132862e-06 3.8363899e-05 -1.5126646e-05 -1.3838667e-05 -395.27001 0 927800 -395.27001 -395.27001 -2.5303144e-08 6.1391548e-08 -2.3292368e-08 -1.1400861e-07 -395.27001 0 927832 -395.27001 -395.27001 -1.8175568e-09 -2.2332632e-09 -2.6050676e-09 -6.1433947e-10 -395.27001 0 Loop time of 1.33678 on 1 procs for 800 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269962128 -395.270006116 -395.270006116 Force two-norm initial, final = 0.160242 5.46662e-12 Force max component initial, final = 0.127839 3.12451e-12 Final line search alpha, max atom move = 1 3.12451e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 87.48 Neigh | 0.0059931 | 0.0059931 | 0.0059931 | 0.0 | 0.45 Comm | 0.024602 | 0.024602 | 0.024602 | 0.0 | 1.84 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.1358 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 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 : 927832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927832 -395.25664 -395.25664 99.106199 239.61402 -52.574923 110.2795 -395.25664 0 927900 -395.25689 -395.25689 4.0686505 4.0381656 4.7626464 3.4051394 -395.25689 0 928000 -395.25689 -395.25689 0.30645898 0.29530272 0.29226708 0.33180713 -395.25689 0 928100 -395.25689 -395.25689 -0.34640536 -0.51495027 -0.10956245 -0.41470336 -395.25689 0 928200 -395.25689 -395.25689 0.0020677243 0.023922446 0.011967102 -0.029686375 -395.25689 0 928300 -395.25689 -395.25689 -0.00022470509 0.00051228941 -0.00088858191 -0.00029782277 -395.25689 0 928400 -395.25689 -395.25689 7.2893511e-07 -1.8209183e-06 3.3659667e-06 6.4175697e-07 -395.25689 0 928500 -395.25689 -395.25689 4.8507986e-07 3.8899416e-07 5.3225199e-07 5.3399342e-07 -395.25689 0 928600 -395.25689 -395.25689 -2.6499587e-08 -4.5706397e-08 -1.7634749e-08 -1.6157615e-08 -395.25689 0 928692 -395.25689 -395.25689 -8.7954812e-09 -1.306762e-08 4.2660675e-09 -1.7584891e-08 -395.25689 0 Loop time of 1.6722 on 1 procs for 860 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.256642362 -395.25689464 -395.25689464 Force two-norm initial, final = 0.325074 2.90055e-11 Force max component initial, final = 0.287348 2.10896e-11 Final line search alpha, max atom move = 1 2.10896e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 86.03 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 1.09 Comm | 0.046742 | 0.046742 | 0.046742 | 0.0 | 2.80 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1675 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 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 : 928692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928692 -395.22523 -395.22523 232.33402 412.5135 -1.5432013 286.03175 -395.22523 0 928700 -395.22614 -395.22614 34.40254 34.200991 78.65237 -9.6457396 -395.22614 0 928800 -395.22647 -395.22647 16.638232 -14.710904 40.946527 23.679072 -395.22647 0 928900 -395.22648 -395.22648 1.2071969 1.5511299 -0.027844046 2.0983048 -395.22648 0 929000 -395.22648 -395.22648 -0.2360592 -0.52030423 -0.2340063 0.04613292 -395.22648 0 929100 -395.22648 -395.22648 -0.075466451 -0.049910139 -0.091877872 -0.084611341 -395.22648 0 929200 -395.22648 -395.22648 -0.0052288472 -0.012641038 0.010430173 -0.013475677 -395.22648 0 929300 -395.22648 -395.22648 -0.00070057843 0.0019165363 -0.0012415261 -0.0027767454 -395.22648 0 929400 -395.22648 -395.22648 -1.7772655e-06 -0.00027686486 0.00029702644 -2.5493376e-05 -395.22648 0 929500 -395.22648 -395.22648 1.6032376e-08 8.3125768e-09 8.4252708e-09 3.135928e-08 -395.22648 0 929590 -395.22648 -395.22648 3.4762344e-09 3.5120215e-09 5.164302e-09 1.7523798e-09 -395.22648 0 Loop time of 1.50828 on 1 procs for 898 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225230393 -395.226481305 -395.226481305 Force two-norm initial, final = 0.610402 8.33412e-12 Force max component initial, final = 0.494762 6.19747e-12 Final line search alpha, max atom move = 1 6.19747e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 83.66 Neigh | 0.066071 | 0.066071 | 0.066071 | 0.0 | 4.38 Comm | 0.045338 | 0.045338 | 0.045338 | 0.0 | 3.01 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.06 Other | | 0.134 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 208.241 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929590 -395.17513 -395.17513 316.1456 487.00888 38.13327 423.29465 -395.17513 0 929600 -395.17703 -395.17703 46.45473 26.667588 39.763407 72.933194 -395.17703 0 929700 -395.1777 -395.1777 -0.68253081 4.867403 -5.5716546 -1.3433409 -395.1777 0 929800 -395.17772 -395.17772 -5.1569372 -5.4842431 -3.3210155 -6.665553 -395.17772 0 929900 -395.17772 -395.17772 -0.0079723411 -0.19301343 0.0031242907 0.16597212 -395.17772 0 930000 -395.17772 -395.17772 0.00037060034 -0.0091673313 0.0016315918 0.0086475405 -395.17772 0 930100 -395.17772 -395.17772 1.555117e-06 1.2146402e-05 2.0463592e-06 -9.5274104e-06 -395.17772 0 930200 -395.17772 -395.17772 1.8249605e-07 -7.4345122e-07 2.6961524e-07 1.0213241e-06 -395.17772 0 930300 -395.17772 -395.17772 8.7404989e-10 2.5211372e-09 -5.1038346e-09 5.204847e-09 -395.17772 0 930322 -395.17772 -395.17772 -8.6785297e-10 -2.7634103e-09 -3.2333274e-10 4.831841e-10 -395.17772 0 Loop time of 1.4125 on 1 procs for 732 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175126614 -395.177721658 -395.177721658 Force two-norm initial, final = 0.789991 7.27108e-12 Force max component initial, final = 0.584297 3.31552e-12 Final line search alpha, max atom move = 1 3.31552e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 79.87 Neigh | 0.10158 | 0.10158 | 0.10158 | 0.0 | 7.19 Comm | 0.056109 | 0.056109 | 0.056109 | 0.0 | 3.97 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1258 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24148 ave 24148 max 24148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24148 Ave neighs/atom = 208.172 Neighbor list builds = 82 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 : 930322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930322 -395.11089 -395.11089 316.44032 385.69085 68.647214 494.98289 -395.11089 0 930400 -395.11471 -395.11471 0.15620424 81.374093 1.0375747 -81.943055 -395.11471 0 930500 -395.11478 -395.11478 0.1987869 0.22098731 0.65463439 -0.279261 -395.11478 0 930600 -395.11478 -395.11478 0.28384972 0.39778459 -0.36363431 0.81739887 -395.11478 0 930700 -395.11478 -395.11478 -0.46706033 0.087947414 0.046025277 -1.5351537 -395.11478 0 930800 -395.11478 -395.11478 -0.014237621 0.021256614 -0.078948887 0.014979408 -395.11478 0 930900 -395.11478 -395.11478 0.015639962 0.011412799 0.020941822 0.014565265 -395.11478 0 930916 -395.11478 -395.11478 -0.0016794277 -0.0011047303 -0.0015978696 -0.0023356831 -395.11478 0 Loop time of 0.885877 on 1 procs for 594 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110890288 -395.11477964 -395.11477964 Force two-norm initial, final = 0.779109 4.03298e-06 Force max component initial, final = 0.594123 2.80379e-06 Final line search alpha, max atom move = 1 2.80379e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7062 | 0.7062 | 0.7062 | 0.0 | 79.72 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 3.48 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.25 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.1282 | | | 14.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24141 ave 24141 max 24141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24141 Ave neighs/atom = 208.112 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 : 930916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930916 -395.04173 -395.04173 283.28648 195.17639 108.06529 546.61775 -395.04173 0 931000 -395.04739 -395.04739 -61.493129 -25.151693 -82.410291 -76.917402 -395.04739 0 931100 -395.04746 -395.04746 -3.4163784 -1.0705385 -3.2218991 -5.9566975 -395.04746 0 931200 -395.04746 -395.04746 0.61958668 0.77682497 0.47911816 0.6028169 -395.04746 0 931300 -395.04746 -395.04746 -0.014414261 -0.16085705 0.12354122 -0.0059269515 -395.04746 0 931400 -395.04746 -395.04746 -0.017639876 0.10222409 -0.12060921 -0.034534507 -395.04746 0 931500 -395.04746 -395.04746 0.085406568 0.1133463 0.11225775 0.030615655 -395.04746 0 931600 -395.04746 -395.04746 -0.10173157 -0.088792666 -0.11947739 -0.096924651 -395.04746 0 931700 -395.04746 -395.04746 0.00079978562 0.004307296 0.0028685075 -0.0047764466 -395.04746 0 931800 -395.04746 -395.04746 1.3421212e-05 -3.5669222e-06 2.004156e-05 2.3788997e-05 -395.04746 0 931900 -395.04746 -395.04746 4.6557482e-07 -1.7030126e-06 3.8993115e-07 2.7098059e-06 -395.04746 0 932000 -395.04746 -395.04746 1.7108899e-08 1.7968819e-08 1.5176994e-08 1.8180885e-08 -395.04746 0 932035 -395.04746 -395.04746 -1.8490807e-08 -4.3209074e-08 1.1544729e-08 -2.3808076e-08 -395.04746 0 Loop time of 2.77503 on 1 procs for 1119 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041726353 -395.047457992 -395.047457992 Force two-norm initial, final = 0.738552 6.28258e-11 Force max component initial, final = 0.656421 5.19191e-11 Final line search alpha, max atom move = 1 5.19191e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.442 | 2.442 | 2.442 | 0.0 | 88.00 Neigh | 0.077116 | 0.077116 | 0.077116 | 0.0 | 2.78 Comm | 0.055719 | 0.055719 | 0.055719 | 0.0 | 2.01 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.05 Other | | 0.1986 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24104 ave 24104 max 24104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24104 Ave neighs/atom = 207.793 Neighbor list builds = 90 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 : 932035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932035 -394.97798 -394.97798 192.46586 -39.423205 125.12331 491.69748 -394.97798 0 932100 -394.98323 -394.98323 41.196659 22.00014 59.337703 42.252134 -394.98323 0 932200 -394.98337 -394.98337 1.4422198 1.9065018 0.65561362 1.764544 -394.98337 0 932300 -394.98337 -394.98337 -0.9940407 -1.1501186 -0.76273851 -1.0692649 -394.98337 0 932400 -394.98337 -394.98337 0.00058276168 -0.0025128441 -0.0022059983 0.0064671274 -394.98337 0 932500 -394.98337 -394.98337 0.00036838307 0.0042576323 -0.00039668594 -0.0027557972 -394.98337 0 932600 -394.98337 -394.98337 2.4627655e-05 2.6693331e-05 2.5321619e-05 2.1868016e-05 -394.98337 0 932700 -394.98337 -394.98337 2.6655879e-07 2.951025e-07 2.7202917e-07 2.3254469e-07 -394.98337 0 932800 -394.98337 -394.98337 1.9649436e-08 2.1279338e-08 -1.2189975e-08 4.9858946e-08 -394.98337 0 932825 -394.98337 -394.98337 1.8673364e-09 2.6408682e-09 1.7907795e-09 1.1703616e-09 -394.98337 0 Loop time of 1.32567 on 1 procs for 790 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.97797892 -394.983368576 -394.983368576 Force two-norm initial, final = 0.642864 5.11133e-12 Force max component initial, final = 0.590793 3.1755e-12 Final line search alpha, max atom move = 1 3.1755e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 86.39 Neigh | 0.050372 | 0.050372 | 0.050372 | 0.0 | 3.80 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 1.94 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.1033 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 70 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 : 932825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932825 -394.91789 -394.91789 68.039796 -234.87139 106.29252 332.69826 -394.91789 0 932900 -394.92084 -394.92084 1.7381613 3.0945983 7.0263731 -4.9064875 -394.92084 0 933000 -394.92088 -394.92088 -1.851661 -1.4851425 -2.3758489 -1.6939917 -394.92088 0 933100 -394.92088 -394.92088 -1.8530469 -0.63441671 -3.3857971 -1.5389269 -394.92088 0 933200 -394.92089 -394.92089 0.71233028 0.76560328 0.8192025 0.55218506 -394.92089 0 933300 -394.92089 -394.92089 0.18399687 0.20130099 0.18076685 0.16992277 -394.92089 0 933400 -394.92089 -394.92089 0.064314115 0.058591636 0.071907682 0.062443027 -394.92089 0 933500 -394.92089 -394.92089 0.00080616287 0.00054292455 0.0010221073 0.00085345672 -394.92089 0 933600 -394.92089 -394.92089 -1.0997422e-07 -7.5840543e-07 4.9229468e-08 3.7925329e-07 -394.92089 0 933700 -394.92089 -394.92089 -9.4636447e-09 -3.0917447e-08 2.1480099e-08 -1.8953586e-08 -394.92089 0 933712 -394.92089 -394.92089 -3.3800878e-08 -5.5620033e-08 -3.1369368e-08 -1.4413235e-08 -394.92089 0 Loop time of 1.89362 on 1 procs for 887 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.917890976 -394.920893272 -394.920893272 Force two-norm initial, final = 0.529334 7.89225e-11 Force max component initial, final = 0.399924 6.69038e-11 Final line search alpha, max atom move = 1 6.69038e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5925 | 1.5925 | 1.5925 | 0.0 | 84.10 Neigh | 0.070218 | 0.070218 | 0.070218 | 0.0 | 3.71 Comm | 0.057986 | 0.057986 | 0.057986 | 0.0 | 3.06 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1717 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933712 -394.85723 -394.85723 59.517102 -206.31258 90.269885 294.594 -394.85723 0 933800 -394.8598 -394.8598 -7.9256417 -13.090523 -14.512614 3.8262116 -394.8598 0 933900 -394.85982 -394.85982 -0.042579109 1.3816757 1.1682781 -2.6776911 -394.85982 0 934000 -394.85982 -394.85982 -0.0032051164 -0.0032556395 -0.010162878 0.0038031685 -394.85982 0 934100 -394.85982 -394.85982 6.7051893e-05 5.963174e-05 -2.0865903e-05 0.00016238984 -394.85982 0 934200 -394.85982 -394.85982 -7.4947304e-07 -7.232297e-07 -7.9723125e-07 -7.2795819e-07 -394.85982 0 934300 -394.85982 -394.85982 1.7718655e-09 -6.1665888e-10 3.8129527e-09 2.1193027e-09 -394.85982 0 934400 -394.85982 -394.85982 4.0088906e-09 1.2472887e-08 -5.2216508e-09 4.7754357e-09 -394.85982 0 934414 -394.85982 -394.85982 -7.8116892e-11 -1.598123e-10 -2.5102856e-11 -4.9435526e-11 -394.85982 0 Loop time of 1.56913 on 1 procs for 702 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857225932 -394.859818049 -394.859818049 Force two-norm initial, final = 0.469744 8.58041e-13 Force max component initial, final = 0.354193 2.65767e-13 Final line search alpha, max atom move = 1 2.65767e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 81.10 Neigh | 0.12029 | 0.12029 | 0.12029 | 0.0 | 7.67 Comm | 0.034102 | 0.034102 | 0.034102 | 0.0 | 2.17 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1412 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 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 : 934414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934414 -394.85785 -394.85785 6.2122523 6.6775836 -15.748491 27.707664 -394.85785 0 934500 -394.85786 -394.85786 0.0067618227 0.0014434384 -0.043907367 0.062749397 -394.85786 0 934600 -394.85786 -394.85786 0.013710113 0.044744165 0.0069558252 -0.010569652 -394.85786 0 934700 -394.85786 -394.85786 0.0072696143 -0.0104977 0.012466308 0.019840235 -394.85786 0 934800 -394.85786 -394.85786 9.3054432e-05 0.00075820151 0.00068776514 -0.0011668034 -394.85786 0 934900 -394.85786 -394.85786 -9.7373829e-07 -9.8731577e-07 -1.1052525e-06 -8.2864655e-07 -394.85786 0 935000 -394.85786 -394.85786 2.531781e-09 3.1486427e-10 8.4139492e-09 -1.1334704e-09 -394.85786 0 935061 -394.85786 -394.85786 -2.7800803e-09 -6.3524368e-10 1.5481824e-09 -9.2531797e-09 -394.85786 0 Loop time of 1.3045 on 1 procs for 647 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857849341 -394.85785781 -394.85785781 Force two-norm initial, final = 0.0396705 1.15074e-11 Force max component initial, final = 0.0333196 1.11271e-11 Final line search alpha, max atom move = 1 1.11271e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1478 | 1.1478 | 1.1478 | 0.0 | 87.99 Neigh | 0.0076466 | 0.0076466 | 0.0076466 | 0.0 | 0.59 Comm | 0.072077 | 0.072077 | 0.072077 | 0.0 | 5.53 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.07618 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935061 -394.79956 -394.79956 104.30464 -100.59348 86.061286 327.44612 -394.79956 0 935100 -394.80237 -394.80237 -10.411869 12.765505 -29.49047 -14.51064 -394.80237 0 935200 -394.8025 -394.8025 -0.62935067 -0.16368963 -2.1700726 0.44571027 -394.8025 0 935300 -394.8025 -394.8025 0.12096035 0.096342791 0.1472951 0.11924317 -394.8025 0 935400 -394.8025 -394.8025 0.0024131785 0.0025645264 0.003567309 0.0011077001 -394.8025 0 935500 -394.8025 -394.8025 0.00046479898 0.00043547674 0.00036689098 0.0005920292 -394.8025 0 935600 -394.8025 -394.8025 -2.0232878e-09 -1.2103265e-09 2.5405529e-09 -7.4000897e-09 -394.8025 0 935700 -394.8025 -394.8025 -5.6697592e-09 8.6401328e-09 -1.9465242e-08 -6.1841687e-09 -394.8025 0 935764 -394.8025 -394.8025 -2.8668531e-11 -8.569765e-11 5.4676074e-10 -5.4706869e-10 -394.8025 0 Loop time of 1.1411 on 1 procs for 703 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799557278 -394.802504189 -394.802504189 Force two-norm initial, final = 0.452927 1.36097e-12 Force max component initial, final = 0.393773 6.57831e-13 Final line search alpha, max atom move = 1 6.57831e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96012 | 0.96012 | 0.96012 | 0.0 | 84.14 Neigh | 0.02455 | 0.02455 | 0.02455 | 0.0 | 2.15 Comm | 0.044241 | 0.044241 | 0.044241 | 0.0 | 3.88 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.015395 | 0.015395 | 0.015395 | 0.0 | 1.35 Other | | 0.09666 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 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 : 935764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935764 -394.75364 -394.75364 136.88569 -26.512367 77.386789 359.78264 -394.75364 0 935800 -394.75658 -394.75658 -18.93343 -73.556775 21.704123 -4.947639 -394.75658 0 935900 -394.75677 -394.75677 0.8569024 0.73291903 0.86070606 0.97708211 -394.75677 0 936000 -394.75677 -394.75677 0.02662822 0.032722674 -0.044856169 0.092018155 -394.75677 0 936100 -394.75677 -394.75677 -0.36450163 -0.25882173 -0.5036924 -0.33099076 -394.75677 0 936200 -394.75677 -394.75677 0.015215278 0.017469324 0.012129322 0.016047187 -394.75677 0 936252 -394.75677 -394.75677 -7.1664819e-05 -0.0007788176 -0.0010009884 0.0015648116 -394.75677 0 Loop time of 0.794359 on 1 procs for 488 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.753640739 -394.756772003 -394.756772003 Force two-norm initial, final = 0.471462 2.42961e-06 Force max component initial, final = 0.432775 1.88222e-06 Final line search alpha, max atom move = 1 1.88222e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66581 | 0.66581 | 0.66581 | 0.0 | 83.82 Neigh | 0.049302 | 0.049302 | 0.049302 | 0.0 | 6.21 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 2.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.07 Other | | 0.06083 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 65 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 : 936252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936252 -394.71895 -394.71895 154.19544 19.919804 61.816918 380.8496 -394.71895 0 936300 -394.72182 -394.72182 4.1801574 14.281979 -6.5857378 4.8442308 -394.72182 0 936400 -394.72191 -394.72191 -0.57008547 -8.7298969 2.0056489 5.0139916 -394.72191 0 936500 -394.72191 -394.72191 -0.035409073 -0.052438479 0.88364664 -0.93743538 -394.72191 0 936600 -394.72191 -394.72191 0.016096012 0.01512466 0.03212598 0.001037396 -394.72191 0 936691 -394.72191 -394.72191 0.00060767843 0.004533877 0.002397607 -0.0051084487 -394.72191 0 Loop time of 0.890531 on 1 procs for 439 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718945644 -394.721908194 -394.721908194 Force two-norm initial, final = 0.488593 9.10863e-06 Force max component initial, final = 0.45826 6.14664e-06 Final line search alpha, max atom move = 1 6.14664e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74221 | 0.74221 | 0.74221 | 0.0 | 83.34 Neigh | 0.066925 | 0.066925 | 0.066925 | 0.0 | 7.52 Comm | 0.030915 | 0.030915 | 0.030915 | 0.0 | 3.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.04985 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 69 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 : 936691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936691 -394.69516 -394.69516 155.05813 45.46192 38.418178 381.29428 -394.69516 0 936700 -394.69686 -394.69686 -12.526019 -28.931723 -31.429917 22.783582 -394.69686 0 936800 -394.69758 -394.69758 -8.1305103 -5.1606406 -7.8206305 -11.41026 -394.69758 0 936900 -394.69759 -394.69759 -0.22400931 -0.15464929 -0.15347235 -0.36390629 -394.69759 0 937000 -394.69759 -394.69759 -0.01595506 -0.21487734 0.19229512 -0.025282959 -394.69759 0 937100 -394.69759 -394.69759 0.0026457632 0.025981197 -0.01094527 -0.0070986368 -394.69759 0 937200 -394.69759 -394.69759 -0.00027685879 -0.00027522734 -0.00020396895 -0.00035138009 -394.69759 0 937300 -394.69759 -394.69759 -3.8751371e-06 -1.5882359e-05 9.8356265e-07 3.2733856e-06 -394.69759 0 937400 -394.69759 -394.69759 -2.5438346e-06 -2.8377024e-06 -2.0787308e-06 -2.7150707e-06 -394.69759 0 937500 -394.69759 -394.69759 4.6023786e-10 -2.3502782e-10 -2.1411477e-10 1.8298562e-09 -394.69759 0 937557 -394.69759 -394.69759 7.5112644e-10 -3.9453709e-10 1.8041807e-09 8.4373573e-10 -394.69759 0 Loop time of 1.71868 on 1 procs for 866 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695158273 -394.697592875 -394.697592875 Force two-norm initial, final = 0.482722 2.71073e-12 Force max component initial, final = 0.458949 2.17234e-12 Final line search alpha, max atom move = 1 2.17234e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3413 | 1.3413 | 1.3413 | 0.0 | 78.04 Neigh | 0.11223 | 0.11223 | 0.11223 | 0.0 | 6.53 Comm | 0.089296 | 0.089296 | 0.089296 | 0.0 | 5.20 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1748 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 86 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 : 937557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937557 -394.68067 -394.68067 132.99769 47.062225 9.7941534 342.1367 -394.68067 0 937600 -394.68219 -394.68219 -15.507684 -0.54813784 -36.567212 -9.4077026 -394.68219 0 937700 -394.6823 -394.6823 0.046563794 0.51014679 0.3987238 -0.7691792 -394.6823 0 937800 -394.6823 -394.6823 0.43004151 0.56272251 0.27045045 0.45695158 -394.6823 0 937900 -394.6823 -394.6823 0.14709369 0.21946618 -0.17702219 0.39883706 -394.6823 0 938000 -394.6823 -394.6823 -0.067899996 0.094821482 -0.15057233 -0.14794914 -394.6823 0 938100 -394.6823 -394.6823 -0.00089305507 -0.0010635024 -0.0011854386 -0.00043022417 -394.6823 0 938200 -394.6823 -394.6823 -7.9022663e-06 -6.4131669e-06 -8.958823e-06 -8.3348092e-06 -394.6823 0 938300 -394.6823 -394.6823 9.114656e-09 -1.1827953e-08 1.2810686e-08 2.6361236e-08 -394.6823 0 938400 -394.6823 -394.6823 -4.0144446e-08 -4.182517e-08 -3.7106484e-08 -4.1501684e-08 -394.6823 0 938500 -394.6823 -394.6823 -1.0623398e-08 -1.6177354e-09 -2.4118643e-08 -6.1338156e-09 -394.6823 0 938548 -394.6823 -394.6823 -1.5946777e-09 -5.0967934e-09 9.3199662e-10 -6.1923623e-10 -394.6823 0 Loop time of 1.96056 on 1 procs for 991 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680666245 -394.682296665 -394.682296665 Force two-norm initial, final = 0.428754 6.7101e-12 Force max component initial, final = 0.411948 6.13841e-12 Final line search alpha, max atom move = 1 6.13841e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6199 | 1.6199 | 1.6199 | 0.0 | 82.62 Neigh | 0.098362 | 0.098362 | 0.098362 | 0.0 | 5.02 Comm | 0.065893 | 0.065893 | 0.065893 | 0.0 | 3.36 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.06 Other | | 0.1751 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 106 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938548 -394.67284 -394.67284 84.551237 21.339126 -18.976284 251.29087 -394.67284 0 938600 -394.67361 -394.67361 -20.291326 -22.609873 -19.807516 -18.456589 -394.67361 0 938700 -394.67363 -394.67363 -0.69569657 -1.5262317 1.9970144 -2.5578724 -394.67363 0 938800 -394.67363 -394.67363 -0.56898176 -0.99131763 0.16185543 -0.8774831 -394.67363 0 938900 -394.67363 -394.67363 -0.18699528 -0.65726055 -0.83203193 0.92830664 -394.67363 0 939000 -394.67363 -394.67363 -0.016987007 -0.081547662 0.0045102064 0.026076436 -394.67363 0 939100 -394.67363 -394.67363 -0.01169334 -0.0076465623 -0.013500477 -0.013932981 -394.67363 0 939113 -394.67363 -394.67363 0.011048513 0.013003527 0.010691703 0.0094503078 -394.67363 0 Loop time of 1.10258 on 1 procs for 565 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672842783 -394.673634624 -394.673634624 Force two-norm initial, final = 0.312754 2.32665e-05 Force max component initial, final = 0.302644 1.56636e-05 Final line search alpha, max atom move = 1 1.56636e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8939 | 0.8939 | 0.8939 | 0.0 | 81.07 Neigh | 0.039993 | 0.039993 | 0.039993 | 0.0 | 3.63 Comm | 0.025368 | 0.025368 | 0.025368 | 0.0 | 2.30 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.1426 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 74 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 : 939113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939113 -394.66916 -394.66916 35.03024 0.99641215 -37.023368 141.11768 -394.66916 0 939200 -394.6694 -394.6694 -0.16924084 0.35354182 -0.85677351 -0.0044908256 -394.6694 0 939300 -394.6694 -394.6694 0.7981462 0.79547821 0.57172897 1.0272314 -394.6694 0 939400 -394.6694 -394.6694 0.067868668 0.18650352 0.098347839 -0.081245354 -394.6694 0 939500 -394.6694 -394.6694 -0.0035906051 0.023105904 -0.044153985 0.010276265 -394.6694 0 939600 -394.6694 -394.6694 -0.00031992604 -0.00035024045 -0.00041248938 -0.00019704829 -394.6694 0 939700 -394.6694 -394.6694 1.2369073e-07 2.2101604e-06 -6.9342462e-07 -1.1456636e-06 -394.6694 0 939800 -394.6694 -394.6694 2.9209833e-09 -5.480908e-08 1.18343e-07 -5.4770969e-08 -394.6694 0 939900 -394.6694 -394.6694 -1.5052154e-08 -6.6573015e-09 -1.5408534e-08 -2.3090626e-08 -394.6694 0 939932 -394.6694 -394.6694 -1.082577e-09 -8.4093067e-10 -1.1053854e-09 -1.301415e-09 -394.6694 0 Loop time of 1.76351 on 1 procs for 819 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.66915895 -394.669402881 -394.669402881 Force two-norm initial, final = 0.180017 3.20322e-12 Force max component initial, final = 0.169983 1.5675e-12 Final line search alpha, max atom move = 1 1.5675e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 86.18 Neigh | 0.049624 | 0.049624 | 0.049624 | 0.0 | 2.81 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 2.26 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.05 Other | | 0.1533 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 42 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 : 939932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939932 -394.66823 -394.66823 7.8957368 18.912644 -36.904693 41.67926 -394.66823 0 940000 -394.66826 -394.66826 -1.1410675 -1.5707552 -0.60152585 -1.2509213 -394.66826 0 940100 -394.66826 -394.66826 0.088855008 0.025313565 0.14180671 0.099444753 -394.66826 0 940200 -394.66826 -394.66826 0.0061821816 0.016581263 -0.0019718228 0.0039371042 -394.66826 0 Loop time of 0.302056 on 1 procs for 268 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668225335 -394.668256099 -394.668256099 Force two-norm initial, final = 0.0720503 5.36775e-05 Force max component initial, final = 0.0502083 1.99741e-05 Final line search alpha, max atom move = 1 1.99741e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26439 | 0.26439 | 0.26439 | 0.0 | 87.53 Neigh | 0.0039859 | 0.0039859 | 0.0039859 | 0.0 | 1.32 Comm | 0.0081723 | 0.0081723 | 0.0081723 | 0.0 | 2.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.09 Other | | 0.02518 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 940200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940200 -394.66984 -394.66984 -10.78836 51.210213 -29.108778 -54.466514 -394.66984 0 940300 -394.66988 -394.66988 0.52061176 0.56557796 -1.3877577 2.3840151 -394.66988 0 940400 -394.66988 -394.66988 0.48193037 0.59328138 0.69915207 0.15335767 -394.66988 0 940500 -394.66988 -394.66988 0.48002235 -0.30155794 0.55064749 1.1909775 -394.66988 0 940600 -394.66988 -394.66988 0.0088934539 0.1924661 -0.68964619 0.52386045 -394.66988 0 940700 -394.66988 -394.66988 -0.00029720079 -0.00023358434 -0.0014083567 0.00075033867 -394.66988 0 940800 -394.66988 -394.66988 0.00010487159 5.3133901e-05 0.00022681422 3.4666646e-05 -394.66988 0 940900 -394.66988 -394.66988 -9.9014208e-08 -1.9242833e-07 3.2011504e-07 -4.2472934e-07 -394.66988 0 940982 -394.66988 -394.66988 4.0687206e-08 1.6432974e-08 4.2112923e-08 6.351572e-08 -394.66988 0 Loop time of 1.54541 on 1 procs for 782 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669837398 -394.669884403 -394.669884403 Force two-norm initial, final = 0.0979059 9.40125e-11 Force max component initial, final = 0.0656133 7.65174e-11 Final line search alpha, max atom move = 1 7.65174e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 85.97 Neigh | 0.0083585 | 0.0083585 | 0.0083585 | 0.0 | 0.54 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 1.56 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.1833 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 940982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940982 -394.67486 -394.67486 -41.968367 61.954823 -28.746334 -159.11359 -394.67486 0 941000 -394.67511 -394.67511 -4.8595873 -6.4245864 -4.7823882 -3.3717874 -394.67511 0 941100 -394.67517 -394.67517 0.36001756 0.46808092 0.39349666 0.2184751 -394.67517 0 941200 -394.67517 -394.67517 0.071311126 0.094972885 0.07108927 0.047871222 -394.67517 0 941300 -394.67517 -394.67517 -0.0047512156 0.14050481 -0.18505838 0.030299918 -394.67517 0 941400 -394.67517 -394.67517 -0.0019015048 -0.0065122314 0.0048221703 -0.0040144533 -394.67517 0 941500 -394.67517 -394.67517 -5.4471777e-05 -6.1980871e-05 -7.1710247e-05 -2.9724213e-05 -394.67517 0 941600 -394.67517 -394.67517 2.0260661e-06 1.3322677e-06 7.7747067e-07 3.9684601e-06 -394.67517 0 941700 -394.67517 -394.67517 2.3456059e-09 -5.7014076e-09 -6.7833104e-09 1.9521536e-08 -394.67517 0 941748 -394.67517 -394.67517 -3.5746942e-08 -3.5309391e-08 -3.8803451e-08 -3.3127983e-08 -394.67517 0 Loop time of 1.44785 on 1 procs for 766 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674860366 -394.6751736 -394.6751736 Force two-norm initial, final = 0.212607 7.57627e-11 Force max component initial, final = 0.191672 4.67409e-11 Final line search alpha, max atom move = 1 4.67409e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 84.39 Neigh | 0.047001 | 0.047001 | 0.047001 | 0.0 | 3.25 Comm | 0.057652 | 0.057652 | 0.057652 | 0.0 | 3.98 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1203 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 44 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 : 941748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941748 -394.68512 -394.68512 -97.759467 30.653873 -45.145124 -278.78715 -394.68512 0 941800 -394.68605 -394.68605 17.012561 12.521474 7.2152145 31.300993 -394.68605 0 941900 -394.68609 -394.68609 -0.41635415 -0.41246069 -0.34463204 -0.49196971 -394.68609 0 942000 -394.68609 -394.68609 -0.033026434 -0.048814308 -0.013503605 -0.036761389 -394.68609 0 942100 -394.68609 -394.68609 5.6395795e-05 0.00030961368 5.2515054e-05 -0.00019294135 -394.68609 0 942200 -394.68609 -394.68609 -3.5029301e-06 -5.9285756e-06 -1.6486769e-06 -2.9315379e-06 -394.68609 0 942300 -394.68609 -394.68609 5.0172558e-07 5.1007716e-07 6.3385775e-07 3.6124185e-07 -394.68609 0 942400 -394.68609 -394.68609 8.7528264e-09 1.2546821e-08 5.3158982e-09 8.39576e-09 -394.68609 0 942405 -394.68609 -394.68609 -1.2881458e-08 -1.4521744e-08 -1.3916561e-08 -1.0206069e-08 -394.68609 0 Loop time of 1.33687 on 1 procs for 657 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685117617 -394.686094998 -394.686094998 Force two-norm initial, final = 0.349587 2.79003e-11 Force max component initial, final = 0.335805 1.74865e-11 Final line search alpha, max atom move = 1 1.74865e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 86.59 Neigh | 0.030821 | 0.030821 | 0.030821 | 0.0 | 2.31 Comm | 0.022864 | 0.022864 | 0.022864 | 0.0 | 1.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.05 Other | | 0.1247 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 60 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 : 942405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942405 -394.70376 -394.70376 -162.52183 -14.241967 -70.707561 -402.61596 -394.70376 0 942500 -394.70588 -394.70588 -0.6214943 6.5404207 6.4834711 -14.888375 -394.70588 0 942600 -394.70588 -394.70588 -1.0070523 -2.5189054 -0.040797966 -0.46145345 -394.70588 0 942700 -394.70588 -394.70588 -1.2459801 -0.4070423 -1.1766735 -2.1542246 -394.70588 0 942800 -394.70589 -394.70589 -0.0065971706 0.0016304404 0.94896377 -0.97038572 -394.70589 0 942900 -394.70589 -394.70589 0.061427964 -0.089281076 0.21372003 0.059844938 -394.70589 0 943000 -394.70589 -394.70589 -0.1303186 -0.12809019 -0.10332573 -0.15953987 -394.70589 0 943100 -394.70589 -394.70589 -0.0055050717 0.050922806 -0.021836855 -0.045601166 -394.70589 0 943200 -394.70589 -394.70589 7.7783323e-05 1.7934838e-05 -0.00055410454 0.00076951967 -394.70589 0 943211 -394.70589 -394.70589 1.085931e-05 2.494983e-05 -3.2913061e-05 4.0541161e-05 -394.70589 0 Loop time of 1.30891 on 1 procs for 806 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703762456 -394.705885951 -394.705885951 Force two-norm initial, final = 0.503509 1.3173e-07 Force max component initial, final = 0.484864 4.88273e-08 Final line search alpha, max atom move = 1 4.88273e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 86.41 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 3.00 Comm | 0.04988 | 0.04988 | 0.04988 | 0.0 | 3.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.08777 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943211 -394.73516 -394.73516 -214.40831 -45.394223 -93.854627 -503.9761 -394.73516 0 943300 -394.73854 -394.73854 16.940857 -0.63388347 22.489273 28.967181 -394.73854 0 943400 -394.73861 -394.73861 1.5837037 1.1267798 1.8122663 1.8120649 -394.73861 0 943500 -394.73861 -394.73861 -0.019514717 0.051245277 0.005919577 -0.11570901 -394.73861 0 943600 -394.73861 -394.73861 0.018901956 0.013913614 0.018640307 0.024151948 -394.73861 0 943700 -394.73861 -394.73861 -5.3279405e-05 -0.00021502691 0.001406258 -0.0013510693 -394.73861 0 943800 -394.73861 -394.73861 -7.4732851e-05 -0.00023517551 -0.00012355041 0.00013452737 -394.73861 0 943900 -394.73861 -394.73861 6.0451475e-06 5.2897957e-06 8.0832036e-06 4.7624432e-06 -394.73861 0 944000 -394.73861 -394.73861 -7.0327821e-09 -7.7263442e-09 1.1909565e-08 -2.5281567e-08 -394.73861 0 944073 -394.73861 -394.73861 -5.8544008e-10 -2.9813266e-09 -1.6512418e-08 1.7737425e-08 -394.73861 0 Loop time of 1.84886 on 1 procs for 862 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.735155112 -394.738610951 -394.738610951 Force two-norm initial, final = 0.634199 2.94985e-11 Force max component initial, final = 0.606731 2.13554e-11 Final line search alpha, max atom move = 1 2.13554e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 82.49 Neigh | 0.074348 | 0.074348 | 0.074348 | 0.0 | 4.02 Comm | 0.086467 | 0.086467 | 0.086467 | 0.0 | 4.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.05 Other | | 0.1618 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 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 : 944073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944073 -394.78292 -394.78292 -237.89681 -47.727463 -106.49879 -559.46418 -394.78292 0 944100 -394.78677 -394.78677 21.770517 38.706106 20.26992 6.3355251 -394.78677 0 944200 -394.78727 -394.78727 4.2021057 3.8094416 14.17773 -5.3808544 -394.78727 0 944300 -394.78731 -394.78731 0.082998087 0.091313037 0.10668213 0.05099909 -394.78731 0 944400 -394.78731 -394.78731 -0.15548798 -0.14974295 -0.27314061 -0.043580396 -394.78731 0 944500 -394.78731 -394.78731 0.0081086434 -0.011667465 0.029740327 0.0062530686 -394.78731 0 944600 -394.78731 -394.78731 0.064853999 0.04985671 0.085662896 0.05904239 -394.78731 0 944700 -394.78731 -394.78731 0.0030584882 0.0040810105 0.014874546 -0.0097800922 -394.78731 0 944800 -394.78731 -394.78731 0.0049230309 0.0058978736 0.0066841134 0.0021871057 -394.78731 0 944900 -394.78731 -394.78731 -5.6876702e-06 4.3948442e-05 -3.6972384e-05 -2.4039069e-05 -394.78731 0 945000 -394.78731 -394.78731 -4.8970205e-10 -7.1240077e-09 -6.5344244e-09 1.2189326e-08 -394.78731 0 945100 -394.78731 -394.78731 8.6360272e-09 1.4475674e-08 7.0090321e-09 4.4233749e-09 -394.78731 0 945128 -394.78731 -394.78731 -1.2622279e-09 -8.6745547e-10 -1.7605527e-09 -1.1586756e-09 -394.78731 0 Loop time of 1.86519 on 1 procs for 1055 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.782921694 -394.787309384 -394.787309384 Force two-norm initial, final = 0.706018 2.88235e-12 Force max component initial, final = 0.673244 2.11757e-12 Final line search alpha, max atom move = 1 2.11757e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 86.53 Neigh | 0.075415 | 0.075415 | 0.075415 | 0.0 | 4.04 Comm | 0.070538 | 0.070538 | 0.070538 | 0.0 | 3.78 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.06 Other | | 0.1038 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24106 ave 24106 max 24106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24106 Ave neighs/atom = 207.81 Neighbor list builds = 112 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 : 945128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945128 -394.84783 -394.84783 -230.80284 -14.488662 -109.18828 -568.73157 -394.84783 0 945200 -394.8523 -394.8523 -6.4672237 -9.2482253 -4.681902 -5.4715437 -394.8523 0 945300 -394.85242 -394.85242 -0.20189157 -0.34056976 -0.85918924 0.5940843 -394.85242 0 945400 -394.85243 -394.85243 1.6022616 2.2083082 1.4130261 1.1854504 -394.85243 0 945500 -394.85243 -394.85243 0.063331251 0.060713387 0.058063627 0.071216739 -394.85243 0 945600 -394.85243 -394.85243 0.00045446309 3.7458107e-05 0.00068854087 0.00063739029 -394.85243 0 945700 -394.85243 -394.85243 1.5177793e-05 1.670621e-05 1.3353946e-05 1.5473224e-05 -394.85243 0 945800 -394.85243 -394.85243 8.2076383e-08 6.5454402e-08 1.2208356e-07 5.8691191e-08 -394.85243 0 945896 -394.85243 -394.85243 -9.3147564e-09 -1.1749136e-08 -7.821878e-09 -8.3732556e-09 -394.85243 0 Loop time of 1.56683 on 1 procs for 768 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.847832905 -394.852427012 -394.852427012 Force two-norm initial, final = 0.717844 2.04699e-11 Force max component initial, final = 0.684083 1.41249e-11 Final line search alpha, max atom move = 1 1.41249e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 78.60 Neigh | 0.15232 | 0.15232 | 0.15232 | 0.0 | 9.72 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 1.91 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.152 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 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 : 945896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945896 -394.92714 -394.92714 -195.8988 60.501427 -106.81463 -541.38319 -394.92714 0 945900 -394.92797 -394.92797 -669.22509 -911.56602 -613.39207 -482.71719 -394.92797 0 946000 -394.93128 -394.93128 -1.6027213 -1.5623919 -0.67375789 -2.572014 -394.93128 0 946100 -394.93132 -394.93132 0.40621975 0.5110395 1.0410965 -0.33347673 -394.93132 0 946200 -394.93132 -394.93132 0.4163285 0.87979044 -0.33334179 0.70253685 -394.93132 0 946300 -394.93132 -394.93132 -0.010852358 0.26149114 -0.017990353 -0.27605786 -394.93132 0 946400 -394.93132 -394.93132 -0.00022588504 -0.00014784582 -0.00022699066 -0.00030281865 -394.93132 0 946413 -394.93132 -394.93132 0.00052677348 0.00044869944 0.00053792041 0.00059370059 -394.93132 0 Loop time of 1.09937 on 1 procs for 517 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927140244 -394.931318012 -394.931318012 Force two-norm initial, final = 0.689424 1.17565e-06 Force max component initial, final = 0.650916 7.13941e-07 Final line search alpha, max atom move = 1 7.13941e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91861 | 0.91861 | 0.91861 | 0.0 | 83.56 Neigh | 0.080322 | 0.080322 | 0.080322 | 0.0 | 7.31 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 2.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.06 Other | | 0.07687 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946413 -395.01483 -395.01483 -141.29222 178.85924 -107.90374 -494.83215 -395.01483 0 946500 -395.01836 -395.01836 -16.316695 -8.8282526 -2.8240142 -37.297819 -395.01836 0 946600 -395.01838 -395.01838 -0.1715623 -0.60039364 0.27752989 -0.19182315 -395.01838 0 946700 -395.01839 -395.01839 -1.8013976 -2.6638013 -0.59491 -2.1454814 -395.01839 0 946800 -395.01839 -395.01839 -0.13737826 -0.069542716 -0.3003392 -0.042252848 -395.01839 0 946900 -395.01839 -395.01839 -1.5020221e-05 1.7766789e-05 -3.247184e-05 -3.0355611e-05 -395.01839 0 947000 -395.01839 -395.01839 -4.0080818e-05 -3.0592315e-05 -4.9828634e-05 -3.9821503e-05 -395.01839 0 947100 -395.01839 -395.01839 2.2238368e-08 4.6102671e-09 2.728461e-08 3.4820228e-08 -395.01839 0 947129 -395.01839 -395.01839 -1.0295963e-08 2.2787248e-08 -1.5226375e-08 -3.8448763e-08 -395.01839 0 Loop time of 1.3168 on 1 procs for 716 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014825418 -395.018385616 -395.018385616 Force two-norm initial, final = 0.665943 5.98541e-11 Force max component initial, final = 0.594751 4.62254e-11 Final line search alpha, max atom move = 1 4.62254e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 83.25 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 9.07 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 1.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.07549 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947129 -395.10387 -395.10387 -144.39062 197.26142 -123.71302 -506.72025 -395.10387 0 947200 -395.10782 -395.10782 -1.4997938 3.468419 -12.791911 4.824111 -395.10782 0 947300 -395.1079 -395.1079 -0.054108422 0.15667744 -0.55111229 0.23210958 -395.1079 0 947400 -395.1079 -395.1079 0.91452679 1.8618053 0.35047941 0.53129564 -395.1079 0 947500 -395.1079 -395.1079 -0.116306 -0.36418162 -0.24306413 0.25832773 -395.1079 0 947600 -395.1079 -395.1079 -0.14767859 -0.176972 -0.20826096 -0.057802809 -395.1079 0 947700 -395.1079 -395.1079 -0.18242718 -0.25275847 -0.052854705 -0.24166836 -395.1079 0 947800 -395.1079 -395.1079 -0.051039979 0.056392801 -0.17174078 -0.037771961 -395.1079 0 947900 -395.1079 -395.1079 -0.047898613 -0.061026474 0.0045432286 -0.087212594 -395.1079 0 948000 -395.1079 -395.1079 0.0006327254 0.00052956021 0.0012680651 0.00010055088 -395.1079 0 948100 -395.1079 -395.1079 9.0188526e-06 6.9464048e-05 -0.00022711506 0.00018470757 -395.1079 0 948200 -395.1079 -395.1079 -3.5454257e-09 -2.4834709e-06 -4.516668e-06 6.9895026e-06 -395.1079 0 948300 -395.1079 -395.1079 -1.3388341e-08 -1.0881463e-08 1.6255603e-08 -4.5539163e-08 -395.1079 0 948323 -395.1079 -395.1079 5.9545345e-09 5.7032333e-09 -5.1335954e-11 1.2211706e-08 -395.1079 0 Loop time of 2.61882 on 1 procs for 1194 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103872364 -395.107897781 -395.107897781 Force two-norm initial, final = 0.691513 1.69052e-11 Force max component initial, final = 0.608905 1.4679e-11 Final line search alpha, max atom move = 1 1.4679e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0938 | 2.0938 | 2.0938 | 0.0 | 79.95 Neigh | 0.18402 | 0.18402 | 0.18402 | 0.0 | 7.03 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 3.89 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.05 Other | | 0.2375 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948323 -395.19457 -395.19457 -271.50223 -10.237318 -158.98152 -645.28785 -395.19457 0 948400 -395.20112 -395.20112 -32.608376 -53.676797 -14.081866 -30.066466 -395.20112 0 948500 -395.20125 -395.20125 -3.1499133 -0.91563587 -3.0994697 -5.4346344 -395.20125 0 948600 -395.20125 -395.20125 -0.4237197 -0.56344573 -0.35217535 -0.35553803 -395.20125 0 948700 -395.20125 -395.20125 0.052133009 0.055765442 0.040234691 0.060398893 -395.20125 0 948800 -395.20125 -395.20125 -0.011304733 -0.011847183 -0.018620657 -0.0034463585 -395.20125 0 948900 -395.20125 -395.20125 -0.003564316 -0.0050191808 -0.0044260706 -0.0012476967 -395.20125 0 949000 -395.20125 -395.20125 -0.00083974069 -0.0012468469 -0.00022587994 -0.0010464952 -395.20125 0 949100 -395.20125 -395.20125 -4.701672e-06 -4.301113e-06 -4.3096714e-06 -5.4942316e-06 -395.20125 0 949167 -395.20125 -395.20125 -2.8831863e-09 2.9133326e-09 2.3631665e-08 -3.5194556e-08 -395.20125 0 Loop time of 1.95156 on 1 procs for 844 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194565788 -395.201251386 -395.201251386 Force two-norm initial, final = 0.827888 5.17874e-11 Force max component initial, final = 0.775236 4.22915e-11 Final line search alpha, max atom move = 1 4.22915e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7284 | 1.7284 | 1.7284 | 0.0 | 88.57 Neigh | 0.079817 | 0.079817 | 0.079817 | 0.0 | 4.09 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 1.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1123 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 Neighbor list builds = 84 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 : 949167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949167 -395.29036 -395.29036 -342.38951 -227.40038 -143.4799 -656.28824 -395.29036 0 949200 -395.29579 -395.29579 -6.5120856 -7.1131828 -7.8289502 -4.594124 -395.29579 0 949300 -395.29607 -395.29607 -0.82659693 -1.8654345 -0.61426754 -8.8801675e-05 -395.29607 0 949400 -395.29607 -395.29607 0.42832872 0.28038752 -0.18306809 1.1876667 -395.29607 0 949500 -395.29607 -395.29607 0.29614929 0.56618875 0.49806268 -0.17580355 -395.29607 0 949600 -395.29607 -395.29607 0.082329994 -0.069767636 0.0039902744 0.31276734 -395.29607 0 949700 -395.29607 -395.29607 -0.17111097 -0.11630467 -0.14686435 -0.25016388 -395.29607 0 949800 -395.29607 -395.29607 0.0748712 0.099980223 0.053808952 0.070824424 -395.29607 0 949900 -395.29607 -395.29607 0.0010054288 0.016033117 -0.0017243783 -0.011292452 -395.29607 0 950000 -395.29607 -395.29607 -1.2971956e-05 1.1802974e-05 4.4567229e-05 -9.5286071e-05 -395.29607 0 950100 -395.29607 -395.29607 -5.1148245e-06 -4.8648252e-06 -2.3031665e-06 -8.1764817e-06 -395.29607 0 950200 -395.29607 -395.29607 -1.639218e-07 -2.1707985e-09 -4.2475846e-07 -6.4836125e-08 -395.29607 0 950300 -395.29607 -395.29607 -5.5147064e-08 -6.6694544e-08 -5.0656214e-08 -4.8090432e-08 -395.29607 0 950400 -395.29607 -395.29607 2.816332e-09 1.415392e-09 -1.9183737e-10 7.2254415e-09 -395.29607 0 950424 -395.29607 -395.29607 1.0121636e-08 3.1645376e-09 1.1419236e-08 1.5781136e-08 -395.29607 0 Loop time of 2.86465 on 1 procs for 1257 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.290364807 -395.296072547 -395.296072547 Force two-norm initial, final = 0.879634 2.37457e-11 Force max component initial, final = 0.788126 1.89532e-11 Final line search alpha, max atom move = 1 1.89532e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4049 | 2.4049 | 2.4049 | 0.0 | 83.95 Neigh | 0.11693 | 0.11693 | 0.11693 | 0.0 | 4.08 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 3.99 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.05 Other | | 0.2267 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 88 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 : 950424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950424 -395.37588 -395.37588 -355.78774 -399.50263 -104.68838 -563.17221 -395.37588 0 950500 -395.37956 -395.37956 -17.24874 -21.144662 -22.536466 -8.0650909 -395.37956 0 950600 -395.37962 -395.37962 0.84452048 0.39199879 1.3801064 0.76145623 -395.37962 0 950700 -395.37962 -395.37962 0.56529424 0.95962491 0.91292907 -0.17667128 -395.37962 0 950800 -395.37962 -395.37962 -0.58630537 -1.5189806 -0.10668878 -0.13324676 -395.37962 0 950900 -395.37962 -395.37962 -0.21470583 -0.54195185 -0.21205851 0.10989287 -395.37962 0 951000 -395.37962 -395.37962 -0.082637279 -0.044066351 -0.046756112 -0.15708938 -395.37962 0 951100 -395.37962 -395.37962 -0.29723335 -0.44448182 -0.48687072 0.039652501 -395.37962 0 951200 -395.37962 -395.37962 -0.17893168 -0.12091536 -0.20972122 -0.20615847 -395.37962 0 951300 -395.37962 -395.37962 -0.006380902 -0.0026390004 -0.016167761 -0.00033594472 -395.37962 0 951400 -395.37962 -395.37962 -0.00010191205 -6.3923526e-05 -0.00034767432 0.00010586171 -395.37962 0 951500 -395.37962 -395.37962 -3.4636546e-06 -3.8040819e-06 -3.3412577e-06 -3.2456241e-06 -395.37962 0 951600 -395.37962 -395.37962 -1.8453175e-07 -1.7596807e-07 -1.6963354e-07 -2.0799363e-07 -395.37962 0 951700 -395.37962 -395.37962 -4.0492131e-10 -3.2701264e-10 -2.749816e-09 1.8620648e-09 -395.37962 0 951800 -395.37962 -395.37962 -2.3732812e-09 -9.5324854e-09 1.4400481e-09 9.7259381e-10 -395.37962 0 951810 -395.37962 -395.37962 -1.7746447e-09 9.0838251e-11 1.4845993e-09 -6.8993716e-09 -395.37962 0 Loop time of 2.76101 on 1 procs for 1386 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375884217 -395.379617046 -395.379617046 Force two-norm initial, final = 0.858213 9.51344e-12 Force max component initial, final = 0.676024 8.28164e-12 Final line search alpha, max atom move = 1 8.28164e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4187 | 2.4187 | 2.4187 | 0.0 | 87.60 Neigh | 0.039889 | 0.039889 | 0.039889 | 0.0 | 1.44 Comm | 0.081611 | 0.081611 | 0.081611 | 0.0 | 2.96 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.06 Other | | 0.2189 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 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 : 951810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951810 -395.43979 -395.43979 -353.61861 -489.56367 -85.36654 -485.92562 -395.43979 0 951900 -395.44259 -395.44259 2.7127278 1.4983633 3.0389691 3.6008509 -395.44259 0 952000 -395.4426 -395.4426 0.066816057 0.06631912 0.3556278 -0.22149874 -395.4426 0 952100 -395.4426 -395.4426 0.16622136 0.083388877 0.089398992 0.32587621 -395.4426 0 952200 -395.4426 -395.4426 0.024405822 -0.19807956 0.29293599 -0.021638965 -395.4426 0 952300 -395.4426 -395.4426 0.010530322 0.034196946 -0.0020680739 -0.00053790678 -395.4426 0 952400 -395.4426 -395.4426 0.018854107 -0.0036013581 0.033537855 0.026625823 -395.4426 0 952500 -395.4426 -395.4426 0.026323873 0.018078751 0.047802183 0.013090687 -395.4426 0 952600 -395.4426 -395.4426 -5.1000811e-05 7.1493107e-05 0.00014779819 -0.00037229373 -395.4426 0 952651 -395.4426 -395.4426 1.0443307e-06 -0.00010431949 4.9444782e-05 5.8007701e-05 -395.4426 0 Loop time of 1.58523 on 1 procs for 841 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.43978727 -395.442600691 -395.442600691 Force two-norm initial, final = 0.848014 1.87969e-07 Force max component initial, final = 0.587428 1.25168e-07 Final line search alpha, max atom move = 1 1.25168e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 84.70 Neigh | 0.041048 | 0.041048 | 0.041048 | 0.0 | 2.59 Comm | 0.073917 | 0.073917 | 0.073917 | 0.0 | 4.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.83 Other | | 0.1144 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 952651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952651 -395.48013 -395.48013 -270.04617 -399.66172 -52.81 -357.66678 -395.48013 0 952700 -395.48162 -395.48162 1.3894931 3.592979 -0.44426802 1.0197683 -395.48162 0 952800 -395.4817 -395.4817 4.727219 6.0989012 4.1068212 3.9759346 -395.4817 0 952900 -395.4817 -395.4817 0.0019757954 -0.018284044 0.3120792 -0.28786777 -395.4817 0 953000 -395.4817 -395.4817 -0.064091998 -0.15730065 -0.0075886933 -0.027386649 -395.4817 0 953100 -395.4817 -395.4817 -0.00085166114 -0.00090176142 0.00099291198 -0.002646134 -395.4817 0 953160 -395.4817 -395.4817 8.6186253e-05 -9.9104428e-05 0.00011822409 0.0002394391 -395.4817 0 Loop time of 0.783954 on 1 procs for 509 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.480126704 -395.481698252 -395.481698252 Force two-norm initial, final = 0.655321 3.56081e-07 Force max component initial, final = 0.479354 2.87154e-07 Final line search alpha, max atom move = 1 2.87154e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63022 | 0.63022 | 0.63022 | 0.0 | 80.39 Neigh | 0.060898 | 0.060898 | 0.060898 | 0.0 | 7.77 Comm | 0.04158 | 0.04158 | 0.04158 | 0.0 | 5.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.05061 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 68 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 : 953160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953160 -395.49772 -395.49772 -129.44584 -220.82131 1.8721653 -169.38838 -395.49772 0 953200 -395.49808 -395.49808 4.5690416 4.9433176 8.9126938 -0.1488867 -395.49808 0 953300 -395.49811 -395.49811 -1.7772799 -1.6826251 -2.4773672 -1.1718474 -395.49811 0 953400 -395.49811 -395.49811 0.75167958 1.6431332 -0.30047669 0.91238227 -395.49811 0 953500 -395.49811 -395.49811 0.31021009 0.51510279 0.16494278 0.2505847 -395.49811 0 953600 -395.49811 -395.49811 0.015167628 0.022447479 3.4859567e-05 0.023020544 -395.49811 0 953700 -395.49811 -395.49811 0.00073601651 0.0014326125 0.00053112267 0.00024431433 -395.49811 0 953800 -395.49811 -395.49811 0.0029109768 0.0024155148 0.0034118339 0.0029055818 -395.49811 0 953900 -395.49811 -395.49811 9.671744e-05 0.0004402229 0.00054892959 -0.00069900018 -395.49811 0 954000 -395.49811 -395.49811 1.6283577e-07 4.4553979e-07 1.0787256e-07 -6.4905028e-08 -395.49811 0 954100 -395.49811 -395.49811 -1.7976715e-09 -6.3598351e-09 -4.433779e-09 5.4005995e-09 -395.49811 0 954106 -395.49811 -395.49811 4.2956995e-10 -9.6297236e-09 3.7145145e-09 7.203919e-09 -395.49811 0 Loop time of 1.7216 on 1 procs for 946 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49771649 -395.498111348 -395.498111348 Force two-norm initial, final = 0.337482 1.89854e-11 Force max component initial, final = 0.264763 1.15465e-11 Final line search alpha, max atom move = 1 1.15465e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5434 | 1.5434 | 1.5434 | 0.0 | 89.65 Neigh | 0.032521 | 0.032521 | 0.032521 | 0.0 | 1.89 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 2.68 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.05 Other | | 0.09837 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954106 -395.49332 -395.49332 35.145981 -17.952977 77.688936 45.701984 -395.49332 0 954200 -395.4934 -395.4934 2.678607 2.4836994 3.005955 2.5461667 -395.4934 0 954300 -395.4934 -395.4934 -0.084917533 0.12523675 -0.103289 -0.27670035 -395.4934 0 954400 -395.4934 -395.4934 4.5909375e-05 -7.6197784e-05 1.4387392e-05 0.00019953852 -395.4934 0 954500 -395.4934 -395.4934 -4.5481867e-07 -1.0516395e-06 1.0644512e-06 -1.3772677e-06 -395.4934 0 954562 -395.4934 -395.4934 -1.8931411e-08 -1.9763496e-08 -3.8558175e-08 1.5274394e-09 -395.4934 0 Loop time of 0.759166 on 1 procs for 456 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.493323553 -395.493400062 -395.493400062 Force two-norm initial, final = 0.112074 1.26496e-10 Force max component initial, final = 0.0931327 4.62211e-11 Final line search alpha, max atom move = 1 4.62211e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63724 | 0.63724 | 0.63724 | 0.0 | 83.94 Neigh | 0.010301 | 0.010301 | 0.010301 | 0.0 | 1.36 Comm | 0.029158 | 0.029158 | 0.029158 | 0.0 | 3.84 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Other | | 0.08189 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24016 ave 24016 max 24016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24016 Ave neighs/atom = 207.034 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 : 954562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954562 -395.46791 -395.46791 167.41673 130.15918 161.07918 211.01184 -395.46791 0 954600 -395.46828 -395.46828 -14.96362 -37.650395 -1.7783386 -5.4621271 -395.46828 0 954700 -395.46831 -395.46831 0.77028645 0.66707111 0.68934538 0.95444288 -395.46831 0 954800 -395.46831 -395.46831 0.1653913 0.070140883 0.16027613 0.26575687 -395.46831 0 954900 -395.46831 -395.46831 0.052672586 0.034637841 0.077816808 0.045563108 -395.46831 0 955000 -395.46831 -395.46831 -0.0080617908 0.0081549564 -0.020892422 -0.011447907 -395.46831 0 955100 -395.46831 -395.46831 1.1351344e-05 9.8358723e-05 -0.00014915491 8.4850219e-05 -395.46831 0 955200 -395.46831 -395.46831 -6.7048094e-08 -1.4966227e-06 -8.3780287e-07 2.1332813e-06 -395.46831 0 955300 -395.46831 -395.46831 -6.8575472e-07 -7.0525125e-07 -6.4185221e-07 -7.101607e-07 -395.46831 0 955352 -395.46831 -395.46831 -3.8547695e-09 9.8769671e-09 -1.9027108e-08 -2.414168e-09 -395.46831 0 Loop time of 1.66773 on 1 procs for 790 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.467907324 -395.468310147 -395.468310147 Force two-norm initial, final = 0.358244 2.63041e-11 Force max component initial, final = 0.25297 2.28136e-11 Final line search alpha, max atom move = 1 2.28136e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 85.07 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 1.51 Comm | 0.043331 | 0.043331 | 0.043331 | 0.0 | 2.60 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.1795 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955352 -395.42241 -395.42241 244.55505 189.85078 237.88351 305.93086 -395.42241 0 955400 -395.42315 -395.42315 11.455546 25.64967 13.640522 -4.9235553 -395.42315 0 955500 -395.4232 -395.4232 -0.4236959 -0.31572141 -0.91586986 -0.039496418 -395.4232 0 955600 -395.42321 -395.42321 -0.094478783 -0.086837714 -0.086087556 -0.11051108 -395.42321 0 955700 -395.42321 -395.42321 0.00018506022 -0.0086289188 0.015882583 -0.0066984839 -395.42321 0 955800 -395.42321 -395.42321 -4.3182837e-05 -5.1631406e-05 -0.00028787343 0.00020995632 -395.42321 0 955900 -395.42321 -395.42321 -5.9406217e-06 -1.0855836e-05 -4.5406019e-06 -2.4254269e-06 -395.42321 0 956000 -395.42321 -395.42321 1.1593037e-09 9.6981732e-10 -3.4703694e-09 5.9784631e-09 -395.42321 0 956032 -395.42321 -395.42321 6.8937262e-10 -4.9240565e-10 9.3349281e-10 1.6270307e-09 -395.42321 0 Loop time of 1.43287 on 1 procs for 680 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.4224077 -395.42320589 -395.42320589 Force two-norm initial, final = 0.522781 2.93159e-12 Force max component initial, final = 0.366838 1.9512e-12 Final line search alpha, max atom move = 1 1.9512e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 83.79 Neigh | 0.076903 | 0.076903 | 0.076903 | 0.0 | 5.37 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 2.35 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.05 Other | | 0.1208 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 78 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 : 956032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956032 -395.36003 -395.36003 294.66294 208.59842 284.72523 390.66517 -395.36003 0 956100 -395.3615 -395.3615 -2.6189946 5.4633703 -10.242472 -3.0778816 -395.3615 0 956200 -395.36153 -395.36153 -0.10034291 0.62547482 -0.651184 -0.27531956 -395.36153 0 956300 -395.36153 -395.36153 -0.39918759 0.24651834 -1.8021861 0.35810503 -395.36153 0 956400 -395.36153 -395.36153 -2.636513 -0.10670558 -4.8560972 -2.9467363 -395.36153 0 956500 -395.36153 -395.36153 0.14543134 -0.0016347699 0.416493 0.021435803 -395.36153 0 956600 -395.36153 -395.36153 0.036874876 0.10474476 -0.017613273 0.023493144 -395.36153 0 956700 -395.36153 -395.36153 0.058196375 -0.016168014 0.068630107 0.12212703 -395.36153 0 956800 -395.36153 -395.36153 -0.018477606 -0.019316468 -0.018375783 -0.017740567 -395.36153 0 956840 -395.36153 -395.36153 0.00028863976 0.014238039 -0.0027434686 -0.010628651 -395.36153 0 Loop time of 1.37423 on 1 procs for 808 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360027355 -395.361534244 -395.361534244 Force two-norm initial, final = 0.639762 2.3665e-05 Force max component initial, final = 0.46858 1.70836e-05 Final line search alpha, max atom move = 1 1.70836e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 83.09 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 2.02 Comm | 0.057425 | 0.057425 | 0.057425 | 0.0 | 4.18 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.01604 | 0.01604 | 0.01604 | 0.0 | 1.17 Other | | 0.131 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 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 : 956840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956840 -395.29206 -395.29206 318.59235 219.59624 274.74278 461.43803 -395.29206 0 956900 -395.29451 -395.29451 -1.6956518 -1.2164404 -1.9121828 -1.9583322 -395.29451 0 957000 -395.29456 -395.29456 1.862822 1.8959201 1.788793 1.9037528 -395.29456 0 957100 -395.29456 -395.29456 0.080709937 0.033098063 0.35667149 -0.14763974 -395.29456 0 957200 -395.29456 -395.29456 -0.093004014 -0.075711823 -0.0014260559 -0.20187416 -395.29456 0 957300 -395.29456 -395.29456 -0.034533445 -0.019390988 -0.040800515 -0.043408833 -395.29456 0 957400 -395.29456 -395.29456 -0.003313126 -0.003323045 -0.0033023496 -0.0033139833 -395.29456 0 957500 -395.29456 -395.29456 -0.027543299 -0.035368702 -0.017253663 -0.030007532 -395.29456 0 957600 -395.29456 -395.29456 -0.0017106317 -0.00043173453 -0.0017573755 -0.0029427851 -395.29456 0 957700 -395.29456 -395.29456 4.6807086e-10 4.9763889e-08 6.0827699e-08 -1.0918738e-07 -395.29456 0 957800 -395.29456 -395.29456 1.4300484e-08 5.70286e-08 -1.1044323e-09 -1.3022716e-08 -395.29456 0 957817 -395.29456 -395.29456 -2.0930353e-09 -2.1520117e-09 -2.5113238e-09 -1.6157704e-09 -395.29456 0 Loop time of 1.77306 on 1 procs for 977 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.292055677 -395.294561694 -395.294561694 Force two-norm initial, final = 0.708202 5.54715e-12 Force max component initial, final = 0.553675 3.01453e-12 Final line search alpha, max atom move = 1 3.01453e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5029 | 1.5029 | 1.5029 | 0.0 | 84.76 Neigh | 0.079079 | 0.079079 | 0.079079 | 0.0 | 4.46 Comm | 0.071362 | 0.071362 | 0.071362 | 0.0 | 4.02 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.06 Other | | 0.1184 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23999 ave 23999 max 23999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23999 Ave neighs/atom = 206.888 Neighbor list builds = 78 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 : 957817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957817 -395.23043 -395.23043 241.72307 134.30244 230.22737 360.6394 -395.23043 0 957900 -395.23196 -395.23196 -24.334369 -0.97368906 -48.40064 -23.628778 -395.23196 0 958000 -395.23202 -395.23202 -0.70247771 0.16831708 -1.3841771 -0.89157313 -395.23202 0 958100 -395.23202 -395.23202 -0.09147419 -0.22033153 -0.037827018 -0.016264021 -395.23202 0 958200 -395.23202 -395.23202 -0.027679287 -0.018537683 -0.017665972 -0.046834206 -395.23202 0 958300 -395.23202 -395.23202 -0.0017364801 -0.0022040189 -0.0020287912 -0.00097663031 -395.23202 0 958390 -395.23202 -395.23202 2.1429197e-07 -5.4845868e-05 7.9520242e-05 -2.4031498e-05 -395.23202 0 Loop time of 1.0344 on 1 procs for 573 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.230429469 -395.232018393 -395.232018393 Force two-norm initial, final = 0.547539 1.20394e-07 Force max component initial, final = 0.43292 9.54855e-08 Final line search alpha, max atom move = 1 9.54855e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88619 | 0.88619 | 0.88619 | 0.0 | 85.67 Neigh | 0.058871 | 0.058871 | 0.058871 | 0.0 | 5.69 Comm | 0.023717 | 0.023717 | 0.023717 | 0.0 | 2.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.06485 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 96 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 : 958390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958390 -395.17736 -395.17736 150.48349 43.958569 165.48041 242.01149 -395.17736 0 958400 -395.17781 -395.17781 46.008376 72.267254 26.389155 39.368718 -395.17781 0 958500 -395.17806 -395.17806 0.04514011 0.36703461 -0.23923535 0.0076210724 -395.17806 0 958600 -395.17806 -395.17806 0.024153306 -0.21384532 0.11501807 0.17128716 -395.17806 0 958700 -395.17806 -395.17806 0.031007903 -0.0062349699 -0.051201689 0.15046037 -395.17806 0 958800 -395.17806 -395.17806 0.015984611 -0.001918132 0.017966198 0.031905768 -395.17806 0 958872 -395.17806 -395.17806 0.00060798514 0.0021545699 0.00067714347 -0.001007758 -395.17806 0 Loop time of 0.870804 on 1 procs for 482 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.17736241 -395.17806113 -395.17806113 Force two-norm initial, final = 0.361166 6.72287e-06 Force max component initial, final = 0.290621 2.58806e-06 Final line search alpha, max atom move = 1 2.58806e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75974 | 0.75974 | 0.75974 | 0.0 | 87.25 Neigh | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.41 Comm | 0.017088 | 0.017088 | 0.017088 | 0.0 | 1.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.07235 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 958872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958872 -395.1378 -395.1378 83.028689 -0.40233416 85.704555 163.78385 -395.1378 0 958900 -395.13804 -395.13804 -12.398519 -12.232493 -14.807224 -10.155841 -395.13804 0 959000 -395.13808 -395.13808 -3.6467668 -2.7172651 -2.7586446 -5.4643907 -395.13808 0 959100 -395.13808 -395.13808 -0.970201 -1.4940831 -0.39000884 -1.0265111 -395.13808 0 959200 -395.13808 -395.13808 -1.0816721 -0.91687382 -1.7176605 -0.61048197 -395.13808 0 959300 -395.13808 -395.13808 0.10082906 0.1045375 0.053602815 0.14434687 -395.13808 0 959400 -395.13808 -395.13808 0.042461153 0.065351891 0.089285906 -0.02725434 -395.13808 0 959500 -395.13808 -395.13808 0.01361474 -0.0061994823 -0.014612996 0.061656698 -395.13808 0 959600 -395.13808 -395.13808 0.020892213 0.022180038 0.019325244 0.021171355 -395.13808 0 959700 -395.13808 -395.13808 5.922241e-07 -6.9333173e-07 6.2430897e-07 1.8456951e-06 -395.13808 0 959800 -395.13808 -395.13808 4.7756804e-08 -5.5657273e-07 4.0765536e-07 2.9218779e-07 -395.13808 0 959859 -395.13808 -395.13808 -4.1273252e-10 4.8602172e-10 -6.6279334e-10 -1.0614259e-09 -395.13808 0 Loop time of 1.2532 on 1 procs for 987 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 = -395.137796349 -395.138083263 -395.138083263 Force two-norm initial, final = 0.224676 3.59026e-12 Force max component initial, final = 0.19673 1.27492e-12 Final line search alpha, max atom move = 1 1.27492e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 87.20 Neigh | 0.022256 | 0.022256 | 0.022256 | 0.0 | 1.78 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 2.66 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.08 Other | | 0.1035 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 40 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 : 959859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959859 -395.11615 -395.11615 22.684448 -24.171035 -3.3944 95.61878 -395.11615 0 959900 -395.11621 -395.11621 6.195002 6.3503848 6.0337544 6.2008669 -395.11621 0 960000 -395.11622 -395.11622 -0.7197207 -1.1953198 -1.1527297 0.18888738 -395.11622 0 960100 -395.11622 -395.11622 -0.04765935 0.024202974 -0.051758518 -0.1154225 -395.11622 0 960200 -395.11622 -395.11622 0.0029585511 -0.0072188197 0.075286514 -0.059192041 -395.11622 0 960300 -395.11622 -395.11622 -0.04810843 -0.16181585 0.021095504 -0.0036049407 -395.11622 0 960400 -395.11622 -395.11622 -0.0041612576 -0.0059377518 -0.0037470145 -0.0027990065 -395.11622 0 960500 -395.11622 -395.11622 -0.0040172799 -0.004012086 -0.0043158773 -0.0037238762 -395.11622 0 960600 -395.11622 -395.11622 -1.2436963e-05 -1.94128e-05 -2.0973715e-05 3.0756259e-06 -395.11622 0 960602 -395.11622 -395.11622 -9.6911397e-06 -0.00031378433 0.00032819748 -4.3486575e-05 -395.11622 0 Loop time of 1.29882 on 1 procs for 743 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116148733 -395.116218486 -395.116218486 Force two-norm initial, final = 0.119313 5.53435e-07 Force max component initial, final = 0.114871 3.94312e-07 Final line search alpha, max atom move = 1 3.94312e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1492 | 1.1492 | 1.1492 | 0.0 | 88.48 Neigh | 0.020125 | 0.020125 | 0.020125 | 0.0 | 1.55 Comm | 0.024234 | 0.024234 | 0.024234 | 0.0 | 1.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1044 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960602 -395.11341 -395.11341 -41.810383 -51.890442 -95.303473 21.762766 -395.11341 0 960700 -395.11347 -395.11347 3.426945 3.8368811 2.5971608 3.846793 -395.11347 0 960800 -395.11347 -395.11347 0.10223674 0.18247653 -0.07376345 0.19799715 -395.11347 0 960900 -395.11347 -395.11347 0.19006363 -0.034023049 0.29041463 0.3137993 -395.11347 0 961000 -395.11347 -395.11347 0.017301416 0.17138592 -0.31795864 0.19847696 -395.11347 0 961100 -395.11347 -395.11347 0.0071052772 -0.0033918 0.013486785 0.011220846 -395.11347 0 961200 -395.11347 -395.11347 -0.00085989573 -0.00090881262 -0.00076724759 -0.00090362698 -395.11347 0 961300 -395.11347 -395.11347 2.1001915e-05 1.6752776e-05 2.6089087e-05 2.0163881e-05 -395.11347 0 961400 -395.11347 -395.11347 1.3076756e-07 1.9113221e-06 5.9318751e-08 -1.5783382e-06 -395.11347 0 961500 -395.11347 -395.11347 -3.2344676e-06 -2.8269237e-06 -4.5123355e-06 -2.3641436e-06 -395.11347 0 961600 -395.11347 -395.11347 6.891457e-07 7.2483371e-07 5.2050258e-07 8.2210082e-07 -395.11347 0 961700 -395.11347 -395.11347 3.4105895e-07 4.9605896e-07 -1.0539506e-07 6.3251295e-07 -395.11347 0 961800 -395.11347 -395.11347 7.2394142e-10 2.9493402e-10 2.4484993e-09 -5.7160907e-10 -395.11347 0 961811 -395.11347 -395.11347 -6.4423639e-09 -1.1044229e-08 -5.7443484e-09 -2.5385141e-09 -395.11347 0 Loop time of 2.87285 on 1 procs for 1209 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113410913 -395.113469523 -395.113469523 Force two-norm initial, final = 0.13493 1.57998e-11 Force max component initial, final = 0.114498 1.32683e-11 Final line search alpha, max atom move = 1 1.32683e-11 Iterations, force evaluations = 1209 2417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5474 | 2.5474 | 2.5474 | 0.0 | 88.67 Neigh | 0.0060284 | 0.0060284 | 0.0060284 | 0.0 | 0.21 Comm | 0.070927 | 0.070927 | 0.070927 | 0.0 | 2.47 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.05 Other | | 0.2468 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 961811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961811 -395.12724 -395.12724 -118.38953 -103.99222 -180.7411 -70.435277 -395.12724 0 961900 -395.12757 -395.12757 -7.830242 -8.9779737 -6.843717 -7.6690353 -395.12757 0 962000 -395.12758 -395.12758 -0.52034041 -0.38218135 -0.77257173 -0.40626816 -395.12758 0 962100 -395.12758 -395.12758 -0.4341655 -0.42763834 -0.56346632 -0.31139183 -395.12758 0 962200 -395.12758 -395.12758 -1.0992999 -1.653279 -1.5287048 -0.11591593 -395.12758 0 962300 -395.12758 -395.12758 -0.015069402 -0.0097441682 -0.015986932 -0.019477107 -395.12758 0 962400 -395.12758 -395.12758 0.0010148801 0.0079931317 -0.0010188955 -0.0039295958 -395.12758 0 962500 -395.12758 -395.12758 0.00040449716 0.00041597495 0.0004071912 0.00039032531 -395.12758 0 962600 -395.12758 -395.12758 1.8437374e-06 1.952396e-06 1.7869022e-06 1.7919139e-06 -395.12758 0 962700 -395.12758 -395.12758 9.6555564e-07 1.5982636e-06 2.2794191e-07 1.0704614e-06 -395.12758 0 962800 -395.12758 -395.12758 5.030211e-07 1.3205495e-06 -5.3010133e-07 7.1861512e-07 -395.12758 0 962900 -395.12758 -395.12758 6.4958635e-08 6.8251569e-08 6.0285184e-08 6.6339152e-08 -395.12758 0 962964 -395.12758 -395.12758 -4.9370379e-09 1.1789992e-09 -2.2622764e-09 -1.3727837e-08 -395.12758 0 Loop time of 1.95814 on 1 procs for 1153 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127238385 -395.127576379 -395.127576379 Force two-norm initial, final = 0.269228 1.79743e-11 Force max component initial, final = 0.217128 1.64882e-11 Final line search alpha, max atom move = 1 1.64882e-11 Iterations, force evaluations = 1153 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.713 | 1.713 | 1.713 | 0.0 | 87.48 Neigh | 0.014645 | 0.014645 | 0.014645 | 0.0 | 0.75 Comm | 0.063616 | 0.063616 | 0.063616 | 0.0 | 3.25 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.06 Other | | 0.1655 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 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 : 962964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962964 -395.15343 -395.15343 -209.51548 -189.55382 -247.84447 -191.14815 -395.15343 0 963000 -395.15444 -395.15444 -6.8582265 -5.2842387 -6.1523026 -9.1381382 -395.15444 0 963100 -395.15453 -395.15453 2.1464015 2.5684189 2.7983486 1.0724371 -395.15453 0 963200 -395.15453 -395.15453 -1.3308127 -1.9013171 -1.4729461 -0.61817486 -395.15453 0 963300 -395.15453 -395.15453 -0.26292139 -0.59911072 -0.15837862 -0.031274831 -395.15453 0 963400 -395.15453 -395.15453 0.00036866154 0.006435445 -0.0015998556 -0.0037296047 -395.15453 0 963500 -395.15453 -395.15453 0.00046147893 8.3188077e-05 0.00077858975 0.00052265897 -395.15453 0 963600 -395.15453 -395.15453 0.0012006436 0.0010998321 0.0016545344 0.00084756431 -395.15453 0 963700 -395.15453 -395.15453 -4.6686471e-07 -7.9231149e-06 8.7065014e-06 -2.1839807e-06 -395.15453 0 963800 -395.15453 -395.15453 -3.8668147e-09 3.8214764e-10 7.9284478e-09 -1.9911039e-08 -395.15453 0 963887 -395.15453 -395.15453 4.0432845e-09 -5.8360922e-09 9.8883189e-09 8.0776269e-09 -395.15453 0 Loop time of 2.08477 on 1 procs for 923 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153434433 -395.154528009 -395.154528009 Force two-norm initial, final = 0.447796 1.82398e-11 Force max component initial, final = 0.297678 1.18735e-11 Final line search alpha, max atom move = 1 1.18735e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9233 | 1.9233 | 1.9233 | 0.0 | 92.26 Neigh | 0.042248 | 0.042248 | 0.042248 | 0.0 | 2.03 Comm | 0.029751 | 0.029751 | 0.029751 | 0.0 | 1.43 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.08824 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 963887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963887 -395.18901 -395.18901 -292.38102 -275.56095 -283.57739 -318.00473 -395.18901 0 963900 -395.19078 -395.19078 -46.316525 -41.109407 -43.965594 -53.874574 -395.19078 0 964000 -395.19115 -395.19115 -5.1257645 -10.627305 1.7837002 -6.5336889 -395.19115 0 964100 -395.19116 -395.19116 0.19413972 0.34479829 -0.089887601 0.32750848 -395.19116 0 964200 -395.19116 -395.19116 0.24322367 0.27581528 0.49872092 -0.044865199 -395.19116 0 964300 -395.19116 -395.19116 -0.072030563 -0.069571598 -0.066333862 -0.080186229 -395.19116 0 964400 -395.19116 -395.19116 0.0044961847 0.066908452 -0.034558681 -0.018861217 -395.19116 0 964500 -395.19116 -395.19116 2.4226809e-05 4.3947985e-05 -9.6665287e-05 0.00012539773 -395.19116 0 964530 -395.19116 -395.19116 2.1698867e-06 4.4272025e-06 -2.9584857e-06 5.0409432e-06 -395.19116 0 Loop time of 0.896975 on 1 procs for 643 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189010393 -395.191157064 -395.191157064 Force two-norm initial, final = 0.621236 3.07222e-08 Force max component initial, final = 0.381808 6.05087e-09 Final line search alpha, max atom move = 1 6.05087e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77023 | 0.77023 | 0.77023 | 0.0 | 85.87 Neigh | 0.042309 | 0.042309 | 0.042309 | 0.0 | 4.72 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 2.48 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.07 Other | | 0.06142 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 84 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 : 964530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964530 -395.22799 -395.22799 -247.80997 -212.11978 -275.5001 -255.81003 -395.22799 0 964600 -395.22912 -395.22912 -26.381442 -22.711926 -21.857032 -34.575368 -395.22912 0 964700 -395.22915 -395.22915 -2.1785122 -2.5749633 0.83852243 -4.7990958 -395.22915 0 964800 -395.22915 -395.22915 0.024145994 0.037222735 -0.089016927 0.12423217 -395.22915 0 964900 -395.22915 -395.22915 -0.0034382288 0.10645805 -0.015870943 -0.10090179 -395.22915 0 965000 -395.22915 -395.22915 -0.034010362 -0.095894346 0.077637326 -0.083774067 -395.22915 0 965100 -395.22915 -395.22915 -0.0047344748 -0.013731516 0.0088352011 -0.0093071097 -395.22915 0 965159 -395.22915 -395.22915 0.0096302826 0.005441415 0.01252647 0.010922963 -395.22915 0 Loop time of 0.943787 on 1 procs for 629 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227994118 -395.229146279 -395.229146279 Force two-norm initial, final = 0.526386 2.63331e-05 Force max component initial, final = 0.33062 1.50294e-05 Final line search alpha, max atom move = 1 1.50294e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80164 | 0.80164 | 0.80164 | 0.0 | 84.94 Neigh | 0.030518 | 0.030518 | 0.030518 | 0.0 | 3.23 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 3.79 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.07 Other | | 0.07509 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 965159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965159 -395.25734 -395.25734 -166.3092 -122.73137 -222.78398 -153.41225 -395.25734 0 965200 -395.25771 -395.25771 1.1165564 2.0629477 2.1437717 -0.85705013 -395.25771 0 965300 -395.25773 -395.25773 0.25850664 0.27254639 0.29429643 0.2086771 -395.25773 0 965400 -395.25773 -395.25773 -0.090183336 -0.030632046 -0.035175547 -0.20474242 -395.25773 0 965433 -395.25773 -395.25773 -0.00010077606 0.0049441643 0.014218155 -0.019464647 -395.25773 0 Loop time of 0.568793 on 1 procs for 274 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257343081 -395.257730171 -395.257730171 Force two-norm initial, final = 0.36024 3.04775e-05 Force max component initial, final = 0.26726 2.33465e-05 Final line search alpha, max atom move = 1 2.33465e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46733 | 0.46733 | 0.46733 | 0.0 | 82.16 Neigh | 0.046372 | 0.046372 | 0.046372 | 0.0 | 8.15 Comm | 0.010932 | 0.010932 | 0.010932 | 0.0 | 1.92 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.05 Other | | 0.04379 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 965433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965433 -395.27295 -395.27295 -99.99403 -45.86145 -161.41526 -92.705382 -395.27295 0 965500 -395.27309 -395.27309 -12.933501 -17.960853 -17.625087 -3.214561 -395.27309 0 965600 -395.2731 -395.2731 0.058030977 0.16581973 -0.19273 0.2010032 -395.2731 0 965700 -395.2731 -395.2731 -0.26700604 -0.31039979 -0.13830902 -0.3523093 -395.2731 0 965800 -395.2731 -395.2731 -0.030598605 -0.044797947 -0.06645392 0.019456053 -395.2731 0 965900 -395.2731 -395.2731 -1.1729873e-05 -9.9967911e-06 -1.370218e-05 -1.1490648e-05 -395.2731 0 966000 -395.2731 -395.2731 -1.6250966e-05 -1.9472247e-05 9.960058e-06 -3.924071e-05 -395.2731 0 966014 -395.2731 -395.2731 -4.5750332e-06 -3.1828731e-06 -5.6538571e-06 -4.8883695e-06 -395.2731 0 Loop time of 0.693633 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272949383 -395.273097223 -395.273097223 Force two-norm initial, final = 0.232026 1.15704e-08 Force max component initial, final = 0.193593 6.78094e-09 Final line search alpha, max atom move = 1 6.78094e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60063 | 0.60063 | 0.60063 | 0.0 | 86.59 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 1.90 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 2.80 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.05962 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 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 : 966014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966014 -395.27458 -395.27458 -10.63444 78.137932 -100.01163 -10.029624 -395.27458 0 966100 -395.27461 -395.27461 0.00054871241 0.0062295347 0.2312536 -0.235837 -395.27461 0 966200 -395.27461 -395.27461 -0.52608884 0.76832566 -1.6738797 -0.6727125 -395.27461 0 966300 -395.27461 -395.27461 -2.8374605e-05 -0.00071819421 0.00035457501 0.00027849538 -395.27461 0 966330 -395.27461 -395.27461 -0.00046350394 -0.00048925632 -0.00045599141 -0.0004452641 -395.27461 0 Loop time of 0.462905 on 1 procs for 316 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274576164 -395.274609978 -395.274609978 Force two-norm initial, final = 0.15306 1.10503e-06 Force max component initial, final = 0.119931 5.86609e-07 Final line search alpha, max atom move = 1 5.86609e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41716 | 0.41716 | 0.41716 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010452 | 0.010452 | 0.010452 | 0.0 | 2.26 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.07 Other | | 0.03489 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966330 -395.26091 -395.26091 111.04772 245.38799 -41.373235 129.12841 -395.26091 0 966400 -395.26122 -395.26122 18.815813 21.722666 14.240064 20.48471 -395.26122 0 966500 -395.26123 -395.26123 -2.343309 -4.3444264 1.9692742 -4.6547748 -395.26123 0 966600 -395.26123 -395.26123 -0.0048771684 -0.006259004 0.0016518773 -0.010024379 -395.26123 0 966624 -395.26123 -395.26123 0.015042945 -0.060424568 0.067124477 0.038428925 -395.26123 0 Loop time of 0.562098 on 1 procs for 294 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260911788 -395.261229332 -395.261229332 Force two-norm initial, final = 0.339389 0.000124675 Force max component initial, final = 0.294258 8.05212e-05 Final line search alpha, max atom move = 1 8.05212e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44081 | 0.44081 | 0.44081 | 0.0 | 78.42 Neigh | 0.027495 | 0.027495 | 0.027495 | 0.0 | 4.89 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 7.06 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.05371 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966624 -395.22922 -395.22922 243.99591 421.91067 10.015374 300.06168 -395.22922 0 966700 -395.23054 -395.23054 -4.8398745 8.8083334 -9.5390225 -13.788934 -395.23054 0 966800 -395.23057 -395.23057 0.8388541 0.26151043 2.0680994 0.18695247 -395.23057 0 966900 -395.23057 -395.23057 -0.3530799 -0.19809746 -0.37174504 -0.4893972 -395.23057 0 967000 -395.23057 -395.23057 0.83729586 0.77256688 1.0593809 0.67993983 -395.23057 0 967100 -395.23057 -395.23057 -0.0054126596 0.022617987 -0.021307558 -0.017548408 -395.23057 0 967200 -395.23057 -395.23057 0.00011028123 9.9174057e-05 0.00020644285 2.5226783e-05 -395.23057 0 967300 -395.23057 -395.23057 4.9157996e-06 -4.3695882e-06 1.0318021e-05 8.7989658e-06 -395.23057 0 967400 -395.23057 -395.23057 -9.6517533e-08 -8.2573815e-08 -1.1662562e-07 -9.0353163e-08 -395.23057 0 967447 -395.23057 -395.23057 -3.2289424e-09 -2.1187131e-09 -1.431483e-09 -6.1366313e-09 -395.23057 0 Loop time of 1.51424 on 1 procs for 823 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.22922261 -395.23056752 -395.23056752 Force two-norm initial, final = 0.629883 9.33187e-12 Force max component initial, final = 0.506017 7.36106e-12 Final line search alpha, max atom move = 1 7.36106e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2913 | 1.2913 | 1.2913 | 0.0 | 85.27 Neigh | 0.06456 | 0.06456 | 0.06456 | 0.0 | 4.26 Comm | 0.031339 | 0.031339 | 0.031339 | 0.0 | 2.07 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.1259 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 967447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967447 -395.17832 -395.17832 324.37591 499.90816 45.125466 428.0941 -395.17832 0 967500 -395.18083 -395.18083 -4.4215574 11.423131 -19.996648 -4.6911551 -395.18083 0 967600 -395.1809 -395.1809 -0.67391936 -0.7555905 -1.0327577 -0.23340988 -395.1809 0 967700 -395.1809 -395.1809 -0.2171141 -0.1733674 -0.31297151 -0.1650034 -395.1809 0 967800 -395.1809 -395.1809 0.00015820502 0.006875227 -0.002486164 -0.0039144479 -395.1809 0 967900 -395.1809 -395.1809 -7.6999117e-09 2.2021466e-08 -1.6276912e-08 -2.8844289e-08 -395.1809 0 968000 -395.1809 -395.1809 -5.4290099e-10 -1.167005e-09 -7.9049564e-09 7.4432584e-09 -395.1809 0 968028 -395.1809 -395.1809 -5.3766248e-10 3.9461667e-09 -1.0172646e-08 4.6134918e-09 -395.1809 0 Loop time of 1.13478 on 1 procs for 581 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178315106 -395.180901432 -395.180901432 Force two-norm initial, final = 0.805914 1.54874e-11 Force max component initial, final = 0.599762 1.22129e-11 Final line search alpha, max atom move = 1 1.22129e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95252 | 0.95252 | 0.95252 | 0.0 | 83.94 Neigh | 0.040092 | 0.040092 | 0.040092 | 0.0 | 3.53 Comm | 0.044666 | 0.044666 | 0.044666 | 0.0 | 3.94 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.05 Other | | 0.09675 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968028 -395.11217 -395.11217 315.10882 386.47783 68.741171 490.10748 -395.11217 0 968100 -395.1158 -395.1158 9.8972721 2.7397803 10.894651 16.057385 -395.1158 0 968200 -395.11588 -395.11588 -1.2140111 -0.83504422 -4.8016529 1.9946637 -395.11588 0 968300 -395.11588 -395.11588 -0.39012664 -0.8110025 -0.50304832 0.14367092 -395.11588 0 968400 -395.11588 -395.11588 -0.063568637 0.091555079 0.039766728 -0.32202772 -395.11588 0 968500 -395.11588 -395.11588 -0.15623598 -0.34526754 -0.26988012 0.14643973 -395.11588 0 968600 -395.11588 -395.11588 -0.0014347692 -0.00082532766 0.011807567 -0.015286547 -395.11588 0 968700 -395.11588 -395.11588 0.0071498368 -0.016332753 0.073788463 -0.0360062 -395.11588 0 968800 -395.11588 -395.11588 -0.0056184096 -0.0090520776 -0.0016112927 -0.0061918585 -395.11588 0 968900 -395.11588 -395.11588 -4.0525468e-07 -5.7036446e-06 5.850354e-08 4.429377e-06 -395.11588 0 969000 -395.11588 -395.11588 -1.070604e-07 2.322579e-07 -9.9766252e-07 4.4422341e-07 -395.11588 0 969047 -395.11588 -395.11588 -8.7685986e-08 1.3275368e-08 -1.9020054e-07 -8.6132784e-08 -395.11588 0 Loop time of 1.76901 on 1 procs for 1019 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112166833 -395.115882353 -395.115882353 Force two-norm initial, final = 0.774744 2.56033e-10 Force max component initial, final = 0.588261 2.28436e-10 Final line search alpha, max atom move = 1 2.28436e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4258 | 1.4258 | 1.4258 | 0.0 | 80.60 Neigh | 0.093093 | 0.093093 | 0.093093 | 0.0 | 5.26 Comm | 0.048487 | 0.048487 | 0.048487 | 0.0 | 2.74 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.01331 | 0.01331 | 0.01331 | 0.0 | 0.75 Other | | 0.1881 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24137 ave 24137 max 24137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24137 Ave neighs/atom = 208.078 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 : 969047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969047 -395.0401 -395.0401 290.29767 195.96027 112.4235 562.50923 -395.0401 0 969100 -395.04609 -395.04609 9.3980638 18.276537 9.8931897 0.02446463 -395.04609 0 969200 -395.04634 -395.04634 -0.19684907 -1.2835901 -1.2916222 1.9846651 -395.04634 0 969300 -395.04634 -395.04634 0.1409806 -0.17176183 0.10028247 0.49442117 -395.04634 0 969400 -395.04634 -395.04634 0.83372713 2.1471997 -0.15670269 0.51068439 -395.04634 0 969500 -395.04634 -395.04634 0.14599039 0.085176762 0.21379691 0.13899749 -395.04634 0 969600 -395.04634 -395.04634 0.10779397 0.1395967 0.057278761 0.12650645 -395.04634 0 969700 -395.04634 -395.04634 0.01798708 0.026661999 0.025801506 0.001497734 -395.04634 0 969800 -395.04634 -395.04634 0.0017413613 -0.029543298 -0.0045441735 0.039311556 -395.04634 0 969802 -395.04634 -395.04634 0.0021429538 0.0017571008 0.0038249685 0.00084679217 -395.04634 0 Loop time of 1.55442 on 1 procs for 755 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.04010278 -395.046343661 -395.046343661 Force two-norm initial, final = 0.758226 8.96664e-06 Force max component initial, final = 0.675484 4.59587e-06 Final line search alpha, max atom move = 1 4.59587e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 83.85 Neigh | 0.11791 | 0.11791 | 0.11791 | 0.0 | 7.59 Comm | 0.042279 | 0.042279 | 0.042279 | 0.0 | 2.72 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.05 Other | | 0.08984 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24120 ave 24120 max 24120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24120 Ave neighs/atom = 207.931 Neighbor list builds = 88 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 : 969802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969802 -394.97617 -394.97617 208.17344 -32.628519 138.57487 518.57396 -394.97617 0 969900 -394.98207 -394.98207 -13.79674 -2.3945797 -15.264586 -23.731055 -394.98207 0 970000 -394.98213 -394.98213 0.74703934 -1.4639031 0.74586812 2.959153 -394.98213 0 970100 -394.98214 -394.98214 0.022228359 -0.15711961 0.071049816 0.15275487 -394.98214 0 970200 -394.98214 -394.98214 0.038283653 0.04297454 0.023014297 0.048862123 -394.98214 0 970300 -394.98214 -394.98214 -0.00012996475 -0.00024848361 9.2791921e-05 -0.00023420255 -394.98214 0 970400 -394.98214 -394.98214 3.527181e-05 3.6600844e-05 3.4384459e-05 3.4830127e-05 -394.98214 0 970500 -394.98214 -394.98214 -3.800436e-08 9.3420014e-09 -1.0297701e-07 -2.0378068e-08 -394.98214 0 970558 -394.98214 -394.98214 2.2314733e-07 2.2435521e-07 1.9051794e-07 2.5456884e-07 -394.98214 0 Loop time of 1.86269 on 1 procs for 756 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.976169252 -394.98213724 -394.98213724 Force two-norm initial, final = 0.678871 4.69316e-10 Force max component initial, final = 0.623089 3.05821e-10 Final line search alpha, max atom move = 1 3.05821e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5567 | 1.5567 | 1.5567 | 0.0 | 83.57 Neigh | 0.078139 | 0.078139 | 0.078139 | 0.0 | 4.19 Comm | 0.048857 | 0.048857 | 0.048857 | 0.0 | 2.62 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.178 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 101 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 : 970558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970558 -394.91648 -394.91648 64.358417 -238.94426 109.13673 322.88278 -394.91648 0 970600 -394.91924 -394.91924 -20.087111 -43.055299 -2.4971732 -14.708862 -394.91924 0 970700 -394.91934 -394.91934 -0.15876425 -0.6960957 1.1549638 -0.93516087 -394.91934 0 970800 -394.91934 -394.91934 -0.1010136 -0.3841081 0.2143571 -0.1332898 -394.91934 0 970900 -394.91934 -394.91934 -0.064810453 -0.080715224 -0.2480307 0.13431457 -394.91934 0 971000 -394.91934 -394.91934 0.0071273994 -0.14433012 0.13809857 0.027613745 -394.91934 0 971100 -394.91934 -394.91934 -0.010269815 0.0177981 -0.0041852657 -0.04442228 -394.91934 0 971200 -394.91934 -394.91934 -0.015531007 -0.029622582 -0.010282979 -0.0066874591 -394.91934 0 971300 -394.91934 -394.91934 -6.1936908e-05 -0.012634061 0.012155069 0.00029318181 -394.91934 0 971400 -394.91934 -394.91934 1.8784631e-06 7.495358e-06 2.5886497e-08 -1.8858553e-06 -394.91934 0 971500 -394.91934 -394.91934 3.3548124e-09 6.3873667e-09 6.4552459e-09 -2.7781753e-09 -394.91934 0 971600 -394.91934 -394.91934 -1.1109618e-08 -9.8246532e-09 -2.2473789e-08 -1.0304114e-09 -394.91934 0 971667 -394.91934 -394.91934 -1.3812184e-09 -1.5003223e-09 -1.5470065e-09 -1.0963265e-09 -394.91934 0 Loop time of 1.6212 on 1 procs for 1109 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.91648498 -394.919341339 -394.919341339 Force two-norm initial, final = 0.523136 3.49171e-12 Force max component initial, final = 0.388136 1.85958e-12 Final line search alpha, max atom move = 1 1.85958e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 84.18 Neigh | 0.048074 | 0.048074 | 0.048074 | 0.0 | 2.97 Comm | 0.055793 | 0.055793 | 0.055793 | 0.0 | 3.44 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.08 Other | | 0.1509 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 76 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 : 971667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971667 -394.85519 -394.85519 59.538148 -208.37554 93.708876 293.28111 -394.85519 0 971700 -394.85764 -394.85764 8.6552915 -3.1945949 20.594662 8.5658078 -394.85764 0 971800 -394.85776 -394.85776 -0.5346699 -0.89031772 -0.11343788 -0.60025409 -394.85776 0 971900 -394.85776 -394.85776 -0.025779416 -0.11693386 -0.017386416 0.056982024 -394.85776 0 972000 -394.85776 -394.85776 -0.00077231257 -0.0010216821 -0.0033241149 0.0020288593 -394.85776 0 972066 -394.85776 -394.85776 -5.0563558e-05 -8.5839704e-05 -0.00011620915 5.0358183e-05 -394.85776 0 Loop time of 0.880993 on 1 procs for 399 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.85518705 -394.857763405 -394.857763405 Force two-norm initial, final = 0.470818 2.16852e-07 Force max component initial, final = 0.352621 1.39719e-07 Final line search alpha, max atom move = 1 1.39719e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74139 | 0.74139 | 0.74139 | 0.0 | 84.15 Neigh | 0.046092 | 0.046092 | 0.046092 | 0.0 | 5.23 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 1.91 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.07614 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 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 : 972066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972066 -394.85778 -394.85778 -0.036806217 -0.041456684 0.10178938 -0.17075135 -394.85778 0 972100 -394.85778 -394.85778 -0.018587551 -0.0050768712 -0.025654646 -0.025031135 -394.85778 0 972200 -394.85778 -394.85778 -9.8956739e-07 1.1656866e-05 2.1555623e-06 -1.678113e-05 -394.85778 0 972232 -394.85778 -394.85778 -1.092624e-07 1.5710356e-06 -1.0933828e-06 -8.0544e-07 -394.85778 0 Loop time of 0.361819 on 1 procs for 166 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857775382 -394.857775382 -394.857775382 Force two-norm initial, final = 0.000247276 2.50595e-09 Force max component initial, final = 0.000205339 1.88926e-09 Final line search alpha, max atom move = 1 1.88926e-09 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32616 | 0.32616 | 0.32616 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 5.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Other | | 0.015 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972232 -394.79949 -394.79949 104.35705 -100.44279 86.026229 327.48769 -394.79949 0 972300 -394.8024 -394.8024 -2.5265799 0.31193705 -2.6992858 -5.1923911 -394.8024 0 972400 -394.80244 -394.80244 -0.075952308 -0.63051082 0.028074599 0.3745793 -394.80244 0 972500 -394.80244 -394.80244 -0.1495545 -0.15025704 0.04782941 -0.34623588 -394.80244 0 972600 -394.80244 -394.80244 -0.092664053 -0.17663856 1.0007614 -1.102115 -394.80244 0 972700 -394.80244 -394.80244 0.18774557 0.092962457 0.14789028 0.32238397 -394.80244 0 972800 -394.80244 -394.80244 0.03492803 -0.026036842 0.10103053 0.029790404 -394.80244 0 972900 -394.80244 -394.80244 0.034846137 0.069843761 0.12523926 -0.090544608 -394.80244 0 973000 -394.80244 -394.80244 0.0030005637 0.0019239841 -0.0098753443 0.016953051 -394.80244 0 973100 -394.80244 -394.80244 -9.4622926e-07 0.00015035741 0.00020643603 -0.00035963213 -394.80244 0 973200 -394.80244 -394.80244 -5.3319437e-05 -3.7321918e-05 -7.2960118e-05 -4.9676276e-05 -394.80244 0 973300 -394.80244 -394.80244 -4.7459897e-07 -1.0319341e-06 -1.5178196e-07 -2.4008081e-07 -394.80244 0 973389 -394.80244 -394.80244 1.7699468e-09 8.0819815e-10 2.2328209e-09 2.2688213e-09 -394.80244 0 Loop time of 1.53348 on 1 procs for 1157 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799490266 -394.80243746 -394.80243746 Force two-norm initial, final = 0.452914 4.44781e-12 Force max component initial, final = 0.393823 2.72818e-12 Final line search alpha, max atom move = 1 2.72818e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 86.53 Neigh | 0.042137 | 0.042137 | 0.042137 | 0.0 | 2.75 Comm | 0.036894 | 0.036894 | 0.036894 | 0.0 | 2.41 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.07 Other | | 0.1262 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973389 -394.75359 -394.75359 136.9098 -26.419413 77.343797 359.80501 -394.75359 0 973400 -394.75624 -394.75624 -39.430137 -240.00002 81.63476 40.074847 -394.75624 0 973500 -394.7567 -394.7567 0.97947386 1.3414173 0.53072651 1.0662778 -394.7567 0 973600 -394.75672 -394.75672 -1.1609655 -2.2751072 0.19240462 -1.4001939 -394.75672 0 973700 -394.75672 -394.75672 -0.099712711 -0.16787238 -0.08756394 -0.043701816 -394.75672 0 973798 -394.75672 -394.75672 0.12468232 0.11143832 0.13020133 0.13240731 -394.75672 0 Loop time of 0.630847 on 1 procs for 409 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.753591867 -394.756722819 -394.756722819 Force two-norm initial, final = 0.471464 0.000277862 Force max component initial, final = 0.432802 0.000159265 Final line search alpha, max atom move = 1 0.000159265 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5292 | 0.5292 | 0.5292 | 0.0 | 83.89 Neigh | 0.036397 | 0.036397 | 0.036397 | 0.0 | 5.77 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.31 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.05019 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24027 ave 24027 max 24027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24027 Ave neighs/atom = 207.129 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 : 973798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973798 -394.71891 -394.71891 154.32485 20.085666 61.894864 380.99403 -394.71891 0 973800 -394.71904 -394.71904 -20.753953 11.628847 6.8003077 -80.691014 -394.71904 0 973900 -394.72186 -394.72186 2.7008579 2.6661516 2.6153204 2.8211017 -394.72186 0 974000 -394.72188 -394.72188 0.35936542 1.1590662 -1.7387546 1.6577847 -394.72188 0 974100 -394.72188 -394.72188 -0.1054352 -0.13422081 0.04174566 -0.22383046 -394.72188 0 974200 -394.72188 -394.72188 0.0010063384 -0.038054464 0.0076701873 0.033403292 -394.72188 0 974300 -394.72188 -394.72188 -0.00027161514 -0.00023965892 0.00032020899 -0.00089539548 -394.72188 0 974400 -394.72188 -394.72188 0.0001150122 3.5114032e-05 0.00010648221 0.00020344037 -394.72188 0 974500 -394.72188 -394.72188 -3.6363367e-07 -5.145391e-07 -3.4487178e-07 -2.3149014e-07 -394.72188 0 974570 -394.72188 -394.72188 -1.3406801e-07 -1.7608016e-07 -8.8327866e-08 -1.3779599e-07 -394.72188 0 Loop time of 1.60968 on 1 procs for 772 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718912198 -394.721875497 -394.721875497 Force two-norm initial, final = 0.488773 2.97034e-10 Force max component initial, final = 0.458434 2.11956e-10 Final line search alpha, max atom move = 1 2.11956e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 86.71 Neigh | 0.063104 | 0.063104 | 0.063104 | 0.0 | 3.92 Comm | 0.033545 | 0.033545 | 0.033545 | 0.0 | 2.08 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.05 Other | | 0.1163 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 75 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 : 974570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974570 -394.69514 -394.69514 155.03181 45.479156 38.355806 381.26047 -394.69514 0 974600 -394.6974 -394.6974 -18.579176 -36.317139 39.132119 -58.552507 -394.6974 0 974700 -394.69757 -394.69757 -13.020002 -17.551245 -9.9364859 -11.572276 -394.69757 0 974800 -394.69757 -394.69757 -0.017336916 -0.12410589 -0.12909311 0.20118824 -394.69757 0 974900 -394.69757 -394.69757 0.023616095 0.026110571 0.031511775 0.013225939 -394.69757 0 975000 -394.69757 -394.69757 -0.0039921087 -0.0044627013 -0.0054013736 -0.0021122513 -394.69757 0 975100 -394.69757 -394.69757 -1.1804891e-05 -4.3234432e-05 1.6769789e-05 -8.9500313e-06 -394.69757 0 975200 -394.69757 -394.69757 -7.9477118e-08 7.2906847e-07 3.2668353e-07 -1.2941834e-06 -394.69757 0 975300 -394.69757 -394.69757 -1.3601176e-09 -1.7198176e-08 -1.0404339e-08 2.3522163e-08 -394.69757 0 975328 -394.69757 -394.69757 7.1976244e-08 5.2870356e-08 5.3654176e-08 1.094042e-07 -394.69757 0 Loop time of 1.51878 on 1 procs for 758 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695140632 -394.697573982 -394.697573982 Force two-norm initial, final = 0.482667 1.60252e-10 Force max component initial, final = 0.458908 1.3168e-10 Final line search alpha, max atom move = 1 1.3168e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3373 | 1.3373 | 1.3373 | 0.0 | 88.05 Neigh | 0.046865 | 0.046865 | 0.046865 | 0.0 | 3.09 Comm | 0.028012 | 0.028012 | 0.028012 | 0.0 | 1.84 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.1056 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 86 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 : 975328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975328 -394.68066 -394.68066 132.93229 47.040436 9.7349732 342.02147 -394.68066 0 975400 -394.68224 -394.68224 -2.286352 -1.5670073 -3.2045538 -2.0874949 -394.68224 0 975500 -394.68229 -394.68229 0.12333181 -0.38099847 0.86756607 -0.11657216 -394.68229 0 975600 -394.68229 -394.68229 -0.49008366 -1.1575737 0.082993952 -0.39567118 -394.68229 0 975700 -394.68229 -394.68229 0.018636078 0.018859711 0.033423476 0.0036250457 -394.68229 0 975800 -394.68229 -394.68229 0.00015647176 -0.00054017762 -0.00054325954 0.0015528524 -394.68229 0 975900 -394.68229 -394.68229 0.00022790179 0.00014653678 0.00026290571 0.00027426288 -394.68229 0 976000 -394.68229 -394.68229 9.3204223e-07 8.3085677e-07 9.5051641e-07 1.0147535e-06 -394.68229 0 976100 -394.68229 -394.68229 1.85157e-08 -3.4896439e-09 1.0354028e-08 4.8682717e-08 -394.68229 0 976200 -394.68229 -394.68229 5.4239773e-10 3.8434538e-09 2.9442985e-09 -5.1605591e-09 -394.68229 0 976215 -394.68229 -394.68229 1.9076869e-10 4.1114892e-10 3.8365446e-10 -2.224973e-10 -394.68229 0 Loop time of 2.10185 on 1 procs for 887 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680658905 -394.682287901 -394.682287901 Force two-norm initial, final = 0.428603 1.19819e-12 Force max component initial, final = 0.411809 4.95174e-13 Final line search alpha, max atom move = 1 4.95174e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8461 | 1.8461 | 1.8461 | 0.0 | 87.83 Neigh | 0.045527 | 0.045527 | 0.045527 | 0.0 | 2.17 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 2.19 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.1629 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 84 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 : 976215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976215 -394.67284 -394.67284 84.471987 21.30672 -19.018976 251.12822 -394.67284 0 976300 -394.67362 -394.67362 1.5498033 1.0004755 2.3872293 1.2617052 -394.67362 0 976400 -394.67363 -394.67363 -0.57821517 0.76561322 -1.1238099 -1.3764489 -394.67363 0 976500 -394.67363 -394.67363 -0.046101278 -0.02895201 -0.045238663 -0.064113162 -394.67363 0 976600 -394.67363 -394.67363 0.22619915 0.3211736 0.23534712 0.12207671 -394.67363 0 976700 -394.67363 -394.67363 -6.6584684e-05 -2.3477755e-05 -1.5922296e-05 -0.000160354 -394.67363 0 976800 -394.67363 -394.67363 2.140144e-06 -8.2067309e-06 1.3275584e-05 1.3515787e-06 -394.67363 0 976900 -394.67363 -394.67363 -5.4642718e-07 1.2030224e-07 -8.4475288e-07 -9.148309e-07 -394.67363 0 976925 -394.67363 -394.67363 1.2427227e-08 1.6452154e-07 -2.7344798e-07 1.4620813e-07 -394.67363 0 Loop time of 1.6146 on 1 procs for 710 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672841707 -394.673632454 -394.673632454 Force two-norm initial, final = 0.312553 4.27343e-10 Force max component initial, final = 0.302448 3.29406e-10 Final line search alpha, max atom move = 1 3.29406e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 85.21 Neigh | 0.031335 | 0.031335 | 0.031335 | 0.0 | 1.94 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 5.32 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1206 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 58 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 : 976925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976925 -394.66916 -394.66916 34.982836 1.0225399 -37.038494 140.96446 -394.66916 0 977000 -394.6694 -394.6694 -1.625336 -4.0823988 -0.14171223 -0.65189695 -394.6694 0 977100 -394.6694 -394.6694 -0.081709378 -0.23116926 0.23402236 -0.24798124 -394.6694 0 977200 -394.6694 -394.6694 0.019743494 0.17747597 -0.041724729 -0.076520764 -394.6694 0 977300 -394.6694 -394.6694 0.00010760378 0.0016092086 0.0039107761 -0.0051971733 -394.6694 0 977400 -394.6694 -394.6694 -8.0612935e-06 0.00013459962 0.0011100678 -0.0012688513 -394.6694 0 977500 -394.6694 -394.6694 -4.6141362e-06 -4.8148483e-06 -4.6623261e-06 -4.3652342e-06 -394.6694 0 977600 -394.6694 -394.6694 2.1019837e-07 4.4199924e-07 -2.3627137e-07 4.2486723e-07 -394.6694 0 977700 -394.6694 -394.6694 3.6201798e-08 5.3554431e-08 2.8030923e-08 2.702004e-08 -394.6694 0 977736 -394.6694 -394.6694 9.5174336e-10 1.0902733e-09 1.1411599e-09 6.2379687e-10 -394.6694 0 Loop time of 1.10227 on 1 procs for 811 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 = -394.669161545 -394.669404986 -394.669404986 Force two-norm initial, final = 0.179838 2.58279e-12 Force max component initial, final = 0.169799 1.37478e-12 Final line search alpha, max atom move = 1 1.37478e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9466 | 0.9466 | 0.9466 | 0.0 | 85.88 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 1.99 Comm | 0.030375 | 0.030375 | 0.030375 | 0.0 | 2.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.09 Other | | 0.1022 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 38 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 : 977736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977736 -394.66823 -394.66823 7.8762844 18.975248 -36.889351 41.542956 -394.66823 0 977800 -394.66826 -394.66826 -3.0656878 -5.7176981 -3.2102024 -0.26916283 -394.66826 0 977900 -394.66826 -394.66826 -0.64187654 -0.48570859 -0.75687426 -0.68304678 -394.66826 0 978000 -394.66826 -394.66826 0.018792701 0.024708764 0.023794054 0.0078752843 -394.66826 0 978100 -394.66826 -394.66826 0.012573927 0.014626771 0.01449282 0.0086021896 -394.66826 0 978200 -394.66826 -394.66826 -2.9905356e-05 -3.0051383e-05 -2.8863094e-05 -3.080159e-05 -394.66826 0 978300 -394.66826 -394.66826 -1.692294e-07 -1.6475279e-07 -1.9460613e-07 -1.4832929e-07 -394.66826 0 978400 -394.66826 -394.66826 2.3997968e-09 1.0212616e-09 3.097825e-09 3.0803039e-09 -394.66826 0 978462 -394.66826 -394.66826 1.7644874e-10 -1.3883781e-10 3.2818063e-10 3.4000341e-10 -394.66826 0 Loop time of 1.08804 on 1 procs for 726 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668231112 -394.668261754 -394.668261754 Force two-norm initial, final = 0.0719427 1.15746e-12 Force max component initial, final = 0.0500441 4.09568e-13 Final line search alpha, max atom move = 1 4.09568e-13 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95225 | 0.95225 | 0.95225 | 0.0 | 87.52 Neigh | 0.0059299 | 0.0059299 | 0.0059299 | 0.0 | 0.55 Comm | 0.026228 | 0.026228 | 0.026228 | 0.0 | 2.41 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.08 Other | | 0.1026 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 978462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978462 -394.66985 -394.66985 -10.830117 51.220847 -29.094741 -54.616457 -394.66985 0 978500 -394.66989 -394.66989 6.4432375 0.33262323 7.5401891 11.4569 -394.66989 0 978600 -394.66989 -394.66989 0.24605602 -0.012214625 0.42288397 0.32749871 -394.66989 0 978700 -394.66989 -394.66989 0.21349409 -0.044600262 0.16967405 0.51540848 -394.66989 0 978800 -394.66989 -394.66989 0.25996985 0.15303607 0.055461235 0.57141224 -394.66989 0 978900 -394.66989 -394.66989 -0.36553809 -0.48357809 -0.32288708 -0.29014909 -394.66989 0 979000 -394.66989 -394.66989 -0.0071969804 0.0087255712 -0.019707175 -0.010609337 -394.66989 0 979100 -394.66989 -394.66989 -0.086750565 -0.089512904 -0.080819259 -0.089919533 -394.66989 0 979125 -394.66989 -394.66989 0.0066927848 -0.0042859246 0.012413765 0.011950514 -394.66989 0 Loop time of 1.44041 on 1 procs for 663 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669847583 -394.669894891 -394.669894891 Force two-norm initial, final = 0.098036 5.21125e-05 Force max component initial, final = 0.065794 1.49547e-05 Final line search alpha, max atom move = 1 1.49547e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 89.10 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 0.90 Comm | 0.035184 | 0.035184 | 0.035184 | 0.0 | 2.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1079 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 979125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979125 -394.67488 -394.67488 -42.045613 61.891989 -28.7486 -159.28023 -394.67488 0 979200 -394.67518 -394.67518 -1.819458 -3.1267229 1.6054237 -3.9370749 -394.67518 0 979300 -394.67519 -394.67519 -0.76715446 0.88262035 0.092194528 -3.2762783 -394.67519 0 979400 -394.67519 -394.67519 -0.88603176 -1.4009368 -1.4716518 0.21449332 -394.67519 0 979500 -394.67519 -394.67519 -0.20382379 -0.16475273 -0.24806129 -0.19865736 -394.67519 0 979600 -394.67519 -394.67519 0.024458166 -0.014364021 0.0059077217 0.081830798 -394.67519 0 979700 -394.67519 -394.67519 0.054147438 0.04204266 0.031873599 0.088526055 -394.67519 0 979800 -394.67519 -394.67519 0.00049199322 0.0019080869 -0.00031893046 -0.00011317676 -394.67519 0 979900 -394.67519 -394.67519 -1.0154401e-06 -1.0840503e-06 -9.4172568e-07 -1.0205442e-06 -394.67519 0 979955 -394.67519 -394.67519 -7.4233441e-08 6.9518791e-07 -1.3569724e-06 4.3908418e-07 -394.67519 0 Loop time of 1.91997 on 1 procs for 830 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674878061 -394.675191822 -394.675191822 Force two-norm initial, final = 0.212771 2.22128e-09 Force max component initial, final = 0.191873 1.63455e-09 Final line search alpha, max atom move = 1 1.63455e-09 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6085 | 1.6085 | 1.6085 | 0.0 | 83.78 Neigh | 0.08203 | 0.08203 | 0.08203 | 0.0 | 4.27 Comm | 0.071847 | 0.071847 | 0.071847 | 0.0 | 3.74 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.1564 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 84 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 : 979955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979955 -394.68515 -394.68515 -97.860227 30.565521 -45.172123 -278.97408 -394.68515 0 980000 -394.68605 -394.68605 2.38663 3.1119249 -0.79371315 4.8416783 -394.68605 0 980100 -394.68612 -394.68612 -1.8197176 -0.074177424 -3.0088037 -2.3761717 -394.68612 0 980200 -394.68613 -394.68613 0.1778917 0.22290836 -0.17781455 0.48858129 -394.68613 0 980300 -394.68613 -394.68613 0.12050549 0.12394767 -0.021189849 0.25875865 -394.68613 0 980400 -394.68613 -394.68613 0.046461319 0.011474441 0.11623646 0.011673051 -394.68613 0 980500 -394.68613 -394.68613 0.05921157 0.1241635 0.043899136 0.0095720735 -394.68613 0 980600 -394.68613 -394.68613 0.033310621 0.049866244 -0.012199216 0.062264837 -394.68613 0 980700 -394.68613 -394.68613 -0.0033292854 -0.0033469859 -0.0034304354 -0.0032104347 -394.68613 0 980800 -394.68613 -394.68613 -9.0439395e-07 -9.488445e-07 -9.2728721e-07 -8.3705013e-07 -394.68613 0 980900 -394.68613 -394.68613 2.4905274e-10 3.5457519e-10 -2.4815535e-09 2.8741365e-09 -394.68613 0 980954 -394.68613 -394.68613 -6.1390579e-09 -4.933422e-09 -7.2733834e-09 -6.2103683e-09 -394.68613 0 Loop time of 2.31051 on 1 procs for 999 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68514674 -394.686125571 -394.686125571 Force two-norm initial, final = 0.349807 1.59654e-11 Force max component initial, final = 0.33603 8.75924e-12 Final line search alpha, max atom move = 1 8.75924e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 85.78 Neigh | 0.07266 | 0.07266 | 0.07266 | 0.0 | 3.14 Comm | 0.082083 | 0.082083 | 0.082083 | 0.0 | 3.55 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.05 Other | | 0.1725 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980954 -394.70381 -394.70381 -162.59789 -14.307663 -70.724864 -402.76115 -394.70381 0 981000 -394.70584 -394.70584 -55.645944 -41.068903 -93.60048 -32.268448 -394.70584 0 981100 -394.70593 -394.70593 2.4934418 2.5915819 2.9264034 1.9623401 -394.70593 0 981200 -394.70593 -394.70593 2.3390314 2.202678 3.433473 1.3809431 -394.70593 0 981300 -394.70593 -394.70593 -0.058612696 -0.86594716 0.57072451 0.11938457 -394.70593 0 981400 -394.70594 -394.70594 -0.094625232 -0.25202535 -0.072876159 0.041025808 -394.70594 0 981500 -394.70594 -394.70594 -0.041962328 -0.044398435 -0.084493369 0.003004819 -394.70594 0 981600 -394.70594 -394.70594 -0.023296933 -0.0017059974 -0.055687482 -0.012497319 -394.70594 0 981700 -394.70594 -394.70594 0.001170127 0.001520574 -0.00050172124 0.0024915281 -394.70594 0 981800 -394.70594 -394.70594 0.0001005896 0.00011981466 8.1379735e-05 0.00010057439 -394.70594 0 981900 -394.70594 -394.70594 3.8373385e-06 3.8291116e-06 3.9717679e-06 3.7111361e-06 -394.70594 0 982000 -394.70594 -394.70594 1.1763713e-08 1.3692104e-08 1.7770123e-08 3.828911e-09 -394.70594 0 982030 -394.70594 -394.70594 2.2995325e-09 2.5445538e-09 8.3185844e-10 3.5221851e-09 -394.70594 0 Loop time of 2.06086 on 1 procs for 1076 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703809825 -394.705935175 -394.705935175 Force two-norm initial, final = 0.503693 6.46566e-12 Force max component initial, final = 0.485038 4.24207e-12 Final line search alpha, max atom move = 1 4.24207e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7662 | 1.7662 | 1.7662 | 0.0 | 85.70 Neigh | 0.062468 | 0.062468 | 0.062468 | 0.0 | 3.03 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 1.88 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.06 Other | | 0.192 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 62 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 : 982030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982030 -394.73523 -394.73523 -214.43634 -45.414642 -93.852507 -504.04186 -394.73523 0 982100 -394.73859 -394.73859 -7.3817347 -4.8814081 -10.454108 -6.8096883 -394.73859 0 982200 -394.73868 -394.73868 2.2329617 1.9353466 2.4821814 2.281357 -394.73868 0 982300 -394.73868 -394.73868 0.10478222 0.10780847 -0.01395202 0.2204902 -394.73868 0 982400 -394.73868 -394.73868 0.023843101 -0.41465928 -0.29687513 0.78306371 -394.73868 0 982500 -394.73868 -394.73868 0.08727625 0.091368163 0.12270284 0.047757746 -394.73868 0 982600 -394.73868 -394.73868 0.069004232 0.18262327 -0.020279813 0.044669234 -394.73868 0 982700 -394.73868 -394.73868 0.031253346 0.079321412 0.042309947 -0.027871321 -394.73868 0 982800 -394.73868 -394.73868 0.039260962 0.032279778 0.046711504 0.038791603 -394.73868 0 982900 -394.73868 -394.73868 -0.0014194001 -0.0013472471 -0.001557786 -0.0013531673 -394.73868 0 983000 -394.73868 -394.73868 -1.7996767e-07 -1.0204195e-06 1.2890591e-06 -8.0854265e-07 -394.73868 0 983078 -394.73868 -394.73868 -5.2319145e-10 5.8060218e-09 -1.2979962e-09 -6.0776e-09 -394.73868 0 Loop time of 1.97824 on 1 procs for 1048 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.735226659 -394.738683928 -394.738683928 Force two-norm initial, final = 0.634284 1.9354e-11 Force max component initial, final = 0.606809 7.31728e-12 Final line search alpha, max atom move = 1 7.31728e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6415 | 1.6415 | 1.6415 | 0.0 | 82.98 Neigh | 0.11761 | 0.11761 | 0.11761 | 0.0 | 5.95 Comm | 0.065462 | 0.065462 | 0.065462 | 0.0 | 3.31 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.06 Other | | 0.1522 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 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 : 983078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983078 -394.78302 -394.78302 -237.8805 -47.697361 -106.48258 -559.46154 -394.78302 0 983100 -394.78675 -394.78675 -44.528257 -22.945726 7.8393511 -118.47839 -394.78675 0 983200 -394.78737 -394.78737 -3.9331987 -3.1010491 -7.4015847 -1.2969624 -394.78737 0 983300 -394.78741 -394.78741 -0.13615539 -0.097798027 1.7592545 -2.0699226 -394.78741 0 983400 -394.78741 -394.78741 -0.31165673 -0.57117599 0.10721791 -0.47101211 -394.78741 0 983500 -394.78741 -394.78741 -0.065648127 -0.095972181 -0.026861175 -0.074111025 -394.78741 0 983600 -394.78741 -394.78741 -0.0029338997 0.0042519858 -0.0030372749 -0.01001641 -394.78741 0 983700 -394.78741 -394.78741 0.018049937 0.0075050439 0.027100882 0.019543886 -394.78741 0 983800 -394.78741 -394.78741 -9.9980889e-05 0.0036880549 -0.0038386749 -0.00014932268 -394.78741 0 983900 -394.78741 -394.78741 -6.5921771e-08 -3.1680307e-07 1.5883683e-07 -3.9799074e-08 -394.78741 0 983928 -394.78741 -394.78741 -2.5615519e-06 -3.0125838e-07 -1.9655935e-06 -5.4178039e-06 -394.78741 0 Loop time of 1.16025 on 1 procs for 850 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.783019375 -394.787407476 -394.787407476 Force two-norm initial, final = 0.706013 6.98284e-09 Force max component initial, final = 0.67324 6.5201e-09 Final line search alpha, max atom move = 1 6.5201e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98905 | 0.98905 | 0.98905 | 0.0 | 85.24 Neigh | 0.060828 | 0.060828 | 0.060828 | 0.0 | 5.24 Comm | 0.029101 | 0.029101 | 0.029101 | 0.0 | 2.51 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.03 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.0801 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24106 ave 24106 max 24106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24106 Ave neighs/atom = 207.81 Neighbor list builds = 121 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 : 983928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983928 -394.84795 -394.84795 -230.74464 -14.400674 -109.16248 -568.67076 -394.84795 0 984000 -394.85242 -394.85242 -4.9995319 -5.6224272 -7.6271036 -1.749065 -394.85242 0 984100 -394.85254 -394.85254 14.931181 6.2520891 28.670292 9.871163 -394.85254 0 984200 -394.85255 -394.85255 0.34806578 0.59290265 0.092079302 0.35921539 -394.85255 0 984300 -394.85255 -394.85255 -0.067266568 -0.07282552 -0.061854532 -0.067119651 -394.85255 0 984400 -394.85255 -394.85255 0.00048987011 1.041779e-05 0.00017245068 0.0012867419 -394.85255 0 984500 -394.85255 -394.85255 0.0008077028 0.00079625055 0.00075733972 0.00086951813 -394.85255 0 984600 -394.85255 -394.85255 1.034264e-06 1.540159e-05 -7.0069921e-06 -5.2918061e-06 -394.85255 0 984700 -394.85255 -394.85255 -1.6809211e-08 1.9654978e-09 4.6767146e-08 -9.9160275e-08 -394.85255 0 984756 -394.85255 -394.85255 1.4166096e-10 -1.5496466e-08 5.3412521e-09 1.0580197e-08 -394.85255 0 Loop time of 1.52813 on 1 procs for 828 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.847953431 -394.852546869 -394.852546869 Force two-norm initial, final = 0.717765 2.51072e-11 Force max component initial, final = 0.684009 1.863e-11 Final line search alpha, max atom move = 1 1.863e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.343 | 1.343 | 1.343 | 0.0 | 87.88 Neigh | 0.047939 | 0.047939 | 0.047939 | 0.0 | 3.14 Comm | 0.028395 | 0.028395 | 0.028395 | 0.0 | 1.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1078 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 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 : 984756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984756 -394.92728 -394.92728 -195.80817 60.654779 -106.78948 -541.28981 -394.92728 0 984800 -394.9312 -394.9312 -4.7996096 -6.1716604 -18.766347 10.539179 -394.9312 0 984900 -394.93145 -394.93145 0.021188524 -0.047414438 0.064144677 0.046835332 -394.93145 0 985000 -394.93145 -394.93145 0.044187038 0.41745708 -0.47593548 0.19103951 -394.93145 0 985100 -394.93145 -394.93145 -0.073449021 -0.28282062 -0.069817784 0.13229134 -394.93145 0 985200 -394.93145 -394.93145 -0.00026107552 0.0041098962 -0.00066643696 -0.0042266858 -394.93145 0 985300 -394.93145 -394.93145 0.00036944274 0.00036217906 0.00046190292 0.00028424625 -394.93145 0 985400 -394.93145 -394.93145 6.1967381e-06 6.4957512e-06 2.9863687e-06 9.1080944e-06 -394.93145 0 985500 -394.93145 -394.93145 -1.4385287e-07 -7.6761881e-08 -1.9855051e-07 -1.5624623e-07 -394.93145 0 985600 -394.93145 -394.93145 4.535758e-10 7.5609513e-10 -3.8243191e-10 9.8706417e-10 -394.93145 0 985617 -394.93145 -394.93145 5.8710582e-09 6.7986067e-09 3.9956926e-09 6.8188752e-09 -394.93145 0 Loop time of 1.03372 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927275354 -394.931451952 -394.931451952 Force two-norm initial, final = 0.689327 1.3749e-11 Force max component initial, final = 0.650804 8.19987e-12 Final line search alpha, max atom move = 1 8.19987e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88866 | 0.88866 | 0.88866 | 0.0 | 85.97 Neigh | 0.032782 | 0.032782 | 0.032782 | 0.0 | 3.17 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 2.72 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.08312 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985617 -395.01496 -395.01496 -141.2112 179.03061 -107.89667 -494.76753 -395.01496 0 985700 -395.01849 -395.01849 11.189855 25.52884 -5.2133546 13.254079 -395.01849 0 985800 -395.01852 -395.01852 5.0297305 1.5375937 3.936529 9.6150688 -395.01852 0 985900 -395.01852 -395.01852 0.017497614 -0.1047735 -0.013967687 0.17123403 -395.01852 0 986000 -395.01852 -395.01852 -1.3650745e-10 0.0030605772 -0.0007079433 -0.0023526343 -395.01852 0 986100 -395.01852 -395.01852 0.00077074542 0.0016961076 0.025003227 -0.024387098 -395.01852 0 986200 -395.01852 -395.01852 -0.0010995286 -0.0011472155 -0.00087668002 -0.0012746903 -395.01852 0 986300 -395.01852 -395.01852 -1.639124e-06 -2.210652e-05 -3.1532732e-06 2.0342421e-05 -395.01852 0 986400 -395.01852 -395.01852 6.1714187e-09 5.3768438e-09 7.1188655e-09 6.0185467e-09 -395.01852 0 986500 -395.01852 -395.01852 -4.8130699e-09 -4.4929825e-09 -2.041599e-09 -7.9046283e-09 -395.01852 0 986577 -395.01852 -395.01852 3.0329197e-09 2.3697605e-09 4.0127717e-09 2.7162269e-09 -395.01852 0 Loop time of 1.67876 on 1 procs for 960 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014963434 -395.018523133 -395.018523133 Force two-norm initial, final = 0.665934 1.04564e-11 Force max component initial, final = 0.594673 4.82251e-12 Final line search alpha, max atom move = 1 4.82251e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 85.51 Neigh | 0.086066 | 0.086066 | 0.086066 | 0.0 | 5.13 Comm | 0.050566 | 0.050566 | 0.050566 | 0.0 | 3.01 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.05 Other | | 0.1055 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 79 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 : 986577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986577 -395.10401 -395.10401 -144.52651 197.06066 -123.74319 -506.89702 -395.10401 0 986600 -395.10762 -395.10762 18.511995 23.480065 28.054868 4.0010515 -395.10762 0 986700 -395.10803 -395.10803 0.46911037 2.7034662 -2.4956147 1.1994796 -395.10803 0 986800 -395.10804 -395.10804 0.66521071 -0.37410863 1.0506479 1.3190929 -395.10804 0 986900 -395.10804 -395.10804 1.3252788 2.8731541 -0.42997166 1.532654 -395.10804 0 987000 -395.10804 -395.10804 -0.0063664295 0.042536944 -0.043572055 -0.018064177 -395.10804 0 987100 -395.10804 -395.10804 0.0170832 -0.048540482 -0.078586806 0.17837689 -395.10804 0 987200 -395.10804 -395.10804 -0.0077112477 -0.010629672 -0.011187042 -0.0013170283 -395.10804 0 987300 -395.10804 -395.10804 0.0058174105 0.0055825504 0.0061213263 0.0057483547 -395.10804 0 987400 -395.10804 -395.10804 7.9590231e-06 1.0039546e-05 9.3124016e-06 4.5251218e-06 -395.10804 0 987500 -395.10804 -395.10804 -6.5881946e-09 -1.3937295e-08 -9.9904609e-09 4.1631725e-09 -395.10804 0 987544 -395.10804 -395.10804 -4.0147552e-09 3.4926325e-09 -1.0195958e-08 -5.3409405e-09 -395.10804 0 Loop time of 1.66543 on 1 procs for 967 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104007827 -395.108037109 -395.108037109 Force two-norm initial, final = 0.69164 1.46382e-11 Force max component initial, final = 0.609117 1.22508e-11 Final line search alpha, max atom move = 1 1.22508e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 86.57 Neigh | 0.050575 | 0.050575 | 0.050575 | 0.0 | 3.04 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 1.93 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1397 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987544 -395.19471 -395.19471 -271.60828 -10.571809 -158.9303 -645.32273 -395.19471 0 987600 -395.20107 -395.20107 0.063458863 -29.975406 -11.409773 41.575556 -395.20107 0 987700 -395.20139 -395.20139 -1.9209117 -4.9226572 -2.6166938 1.7766159 -395.20139 0 987800 -395.20139 -395.20139 0.87086655 0.81055671 1.0131715 0.78887144 -395.20139 0 987900 -395.20139 -395.20139 4.4960777 4.589214 4.5946161 4.304403 -395.20139 0 988000 -395.20139 -395.20139 -0.19147392 0.02723801 -0.43464678 -0.16701298 -395.20139 0 988100 -395.20139 -395.20139 -0.086250081 -0.0079394858 -0.13520381 -0.11560695 -395.20139 0 988102 -395.20139 -395.20139 -0.052899647 -0.094425893 -0.024611592 -0.039661455 -395.20139 0 Loop time of 1.58009 on 1 procs for 558 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194710075 -395.201392887 -395.201392887 Force two-norm initial, final = 0.82792 0.000147601 Force max component initial, final = 0.775277 0.000113364 Final line search alpha, max atom move = 1 0.000113364 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2399 | 1.2399 | 1.2399 | 0.0 | 78.47 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 7.69 Comm | 0.055091 | 0.055091 | 0.055091 | 0.0 | 3.49 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.04 Other | | 0.1628 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 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 : 988102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988102 -395.29049 -395.29049 -342.41908 -227.77812 -143.40075 -656.07837 -395.29049 0 988200 -395.29616 -395.29616 -16.812151 -27.011378 -6.7443984 -16.680678 -395.29616 0 988300 -395.29619 -395.29619 -1.5713391 -0.97749977 -2.0534475 -1.6830699 -395.29619 0 988400 -395.29619 -395.29619 0.65884996 1.5718339 0.36964713 0.035068868 -395.29619 0 988500 -395.29619 -395.29619 0.5086757 0.52106348 0.41905172 0.58591191 -395.29619 0 988600 -395.29619 -395.29619 -0.07579127 -0.050481236 -0.10563259 -0.07125999 -395.29619 0 988700 -395.29619 -395.29619 -0.014585359 0.013117628 0.018173022 -0.075046726 -395.29619 0 988800 -395.29619 -395.29619 -0.005128329 -0.0055528193 -0.0053787329 -0.0044534347 -395.29619 0 988884 -395.29619 -395.29619 -0.00019583385 0.00012198217 -0.00042107425 -0.00028840946 -395.29619 0 Loop time of 1.62467 on 1 procs for 782 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.290486477 -395.296190278 -395.296190278 Force two-norm initial, final = 0.879511 1.66788e-06 Force max component initial, final = 0.787874 5.05406e-07 Final line search alpha, max atom move = 1 5.05406e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 81.37 Neigh | 0.090544 | 0.090544 | 0.090544 | 0.0 | 5.57 Comm | 0.09382 | 0.09382 | 0.09382 | 0.0 | 5.77 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1173 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 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 : 988884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988884 -395.37597 -395.37597 -355.81411 -399.72623 -104.64229 -563.07381 -395.37597 0 988900 -395.37918 -395.37918 -2.5927037 -20.093848 13.160405 -0.84466794 -395.37918 0 989000 -395.37969 -395.37969 2.1066199 2.3241673 2.0074179 1.9882746 -395.37969 0 989100 -395.3797 -395.3797 0.070936791 0.016695988 0.22827553 -0.032161143 -395.3797 0 989200 -395.3797 -395.3797 0.09450927 0.087229402 0.14232782 0.053970584 -395.3797 0 989300 -395.3797 -395.3797 -0.0074088255 -0.022467644 -0.011591428 0.011832595 -395.3797 0 989400 -395.3797 -395.3797 0.0018313263 0.0014239898 0.0027057121 0.0013642769 -395.3797 0 989500 -395.3797 -395.3797 -3.2723213e-06 1.9069204e-06 -3.6439161e-06 -8.0799681e-06 -395.3797 0 989600 -395.3797 -395.3797 -8.3422275e-07 -5.8200821e-07 -1.525457e-06 -3.95203e-07 -395.3797 0 989700 -395.3797 -395.3797 2.8306696e-09 -4.0838566e-09 6.39988e-09 6.1759853e-09 -395.3797 0 989731 -395.3797 -395.3797 -1.0494445e-08 -2.3865048e-08 -3.6832947e-09 -3.9349931e-09 -395.3797 0 Loop time of 1.29204 on 1 procs for 847 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375965895 -395.379697915 -395.379697915 Force two-norm initial, final = 0.858254 3.36609e-11 Force max component initial, final = 0.675906 2.86424e-11 Final line search alpha, max atom move = 1 2.86424e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1128 | 1.1128 | 1.1128 | 0.0 | 86.13 Neigh | 0.064056 | 0.064056 | 0.064056 | 0.0 | 4.96 Comm | 0.034898 | 0.034898 | 0.034898 | 0.0 | 2.70 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.07924 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989731 -395.43983 -395.43983 -353.49266 -489.47314 -85.27382 -485.73101 -395.43983 0 989800 -395.44256 -395.44256 -0.83429401 0.81267104 -3.3205521 0.0049990542 -395.44256 0 989900 -395.44264 -395.44264 -0.37258006 0.028804166 -0.92212511 -0.22441924 -395.44264 0 990000 -395.44264 -395.44264 -0.067891779 -0.089193488 -0.088541895 -0.025939953 -395.44264 0 990100 -395.44264 -395.44264 -0.01734258 -0.27654864 -0.022665712 0.24718661 -395.44264 0 990200 -395.44264 -395.44264 0.029591431 0.032205361 0.029539884 0.027029049 -395.44264 0 990300 -395.44264 -395.44264 -1.2365856e-05 -0.00017357962 0.00031282145 -0.0001763394 -395.44264 0 990400 -395.44264 -395.44264 -2.4846182e-06 -2.1836228e-07 -6.5347466e-06 -7.0074583e-07 -395.44264 0 990406 -395.44264 -395.44264 -1.1819436e-05 -4.1338776e-06 -3.6003879e-05 4.6794479e-06 -395.44264 0 Loop time of 0.963634 on 1 procs for 675 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.439829748 -395.442641312 -395.442641312 Force two-norm initial, final = 0.847752 4.40827e-08 Force max component initial, final = 0.58732 4.31719e-08 Final line search alpha, max atom move = 1 4.31719e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82236 | 0.82236 | 0.82236 | 0.0 | 85.34 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 3.83 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 4.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.0644 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 67 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 : 990406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990406 -395.48013 -395.48013 -269.76753 -399.34922 -52.649123 -357.30424 -395.48013 0 990500 -395.48169 -395.48169 -10.703929 -23.418928 1.983011 -10.675868 -395.48169 0 990600 -395.4817 -395.4817 -0.14392931 0.89211114 -1.2217754 -0.10212361 -395.4817 0 990700 -395.4817 -395.4817 0.11680275 0.091596367 0.00055398218 0.2582579 -395.4817 0 990800 -395.4817 -395.4817 -0.57661959 -0.57786198 -0.56626436 -0.58573244 -395.4817 0 990900 -395.4817 -395.4817 0.0001229967 0.0003028009 0.00039349386 -0.00032730465 -395.4817 0 991000 -395.4817 -395.4817 7.5595929e-06 4.7539939e-07 1.1893012e-05 1.0310368e-05 -395.4817 0 991100 -395.4817 -395.4817 1.2380263e-08 -1.0481171e-07 -1.5639942e-07 2.9835192e-07 -395.4817 0 991200 -395.4817 -395.4817 -1.0391121e-08 -6.7344844e-09 -6.0825961e-09 -1.8356283e-08 -395.4817 0 991264 -395.4817 -395.4817 1.9359686e-09 2.0543457e-09 3.9889407e-10 3.354666e-09 -395.4817 0 Loop time of 2.074 on 1 procs for 858 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.480132328 -395.481700675 -395.481700675 Force two-norm initial, final = 0.654724 5.13617e-12 Force max component initial, final = 0.478979 4.02317e-12 Final line search alpha, max atom move = 1 4.02317e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8336 | 1.8336 | 1.8336 | 0.0 | 88.41 Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 2.38 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 1.41 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.1607 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991264 -395.49768 -395.49768 -129.10415 -220.46732 2.0696586 -168.91478 -395.49768 0 991300 -395.49803 -395.49803 0.23462113 -1.4157959 -6.0564913 8.1761506 -395.49803 0 991400 -395.49808 -395.49808 0.9151525 0.62193912 1.6684683 0.45505006 -395.49808 0 991500 -395.49808 -395.49808 1.5072617 0.87886842 2.7400696 0.90284708 -395.49808 0 991600 -395.49808 -395.49808 0.316905 0.80063701 -0.20530792 0.35538591 -395.49808 0 991700 -395.49808 -395.49808 -0.015719634 0.0039561105 -0.045682183 -0.0054328304 -395.49808 0 991800 -395.49808 -395.49808 0.00038197724 0.0036222231 -0.002433198 -4.3093389e-05 -395.49808 0 991900 -395.49808 -395.49808 0.00022753713 0.00035150779 0.00025985633 7.1247253e-05 -395.49808 0 992000 -395.49808 -395.49808 4.8041859e-07 5.0672985e-07 4.0531367e-07 5.2921225e-07 -395.49808 0 992100 -395.49808 -395.49808 -3.7760664e-08 -3.1564356e-08 -4.3064057e-08 -3.8653578e-08 -395.49808 0 992200 -395.49808 -395.49808 6.013075e-10 4.3852751e-09 6.2474565e-09 -8.828809e-09 -395.49808 0 992300 -395.49808 -395.49808 7.5708339e-10 1.6468613e-10 -1.1265901e-10 2.219223e-09 -395.49808 0 992400 -395.49808 -395.49808 7.6687573e-10 2.2341706e-09 1.2977812e-10 -6.3321487e-11 -395.49808 0 992439 -395.49808 -395.49808 -3.0592425e-09 -2.2586447e-09 -4.5959884e-09 -2.3230943e-09 -395.49808 0 Loop time of 1.73401 on 1 procs for 1175 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497684766 -395.498077723 -395.498077723 Force two-norm initial, final = 0.336789 6.76883e-12 Force max component initial, final = 0.264338 5.50873e-12 Final line search alpha, max atom move = 1 5.50873e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 85.70 Neigh | 0.044179 | 0.044179 | 0.044179 | 0.0 | 2.55 Comm | 0.064243 | 0.064243 | 0.064243 | 0.0 | 3.70 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.07 Other | | 0.138 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 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 : 992439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992439 -395.49325 -395.49325 35.461515 -17.631043 77.88184 46.13375 -395.49325 0 992500 -395.49333 -395.49333 -0.24279597 0.16678627 -0.24369515 -0.65147902 -395.49333 0 992600 -395.49333 -395.49333 -2.9359427 1.6164837 -7.525302 -2.8990098 -395.49333 0 992700 -395.49333 -395.49333 -0.51237764 -0.85823926 -0.19439522 -0.48449844 -395.49333 0 992800 -395.49333 -395.49333 -0.04672428 -0.11542362 0.32127697 -0.34602619 -395.49333 0 992900 -395.49333 -395.49333 0.00085911767 -0.00038193799 0.00064568128 0.0023136097 -395.49333 0 993000 -395.49333 -395.49333 1.7055137e-05 0.00021706479 2.7820899e-05 -0.00019372028 -395.49333 0 993100 -395.49333 -395.49333 -2.3042748e-05 -0.00027470829 5.6533189e-05 0.00014904686 -395.49333 0 993200 -395.49333 -395.49333 -1.5811786e-07 -1.1872774e-07 -1.7962864e-07 -1.759972e-07 -395.49333 0 993300 -395.49333 -395.49333 -9.1422323e-09 -3.0703384e-09 -2.0265947e-08 -4.0904117e-09 -395.49333 0 993365 -395.49333 -395.49333 4.0919081e-09 -2.2147674e-09 7.1539035e-09 7.3365882e-09 -395.49333 0 Loop time of 1.42207 on 1 procs for 926 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.493254787 -395.493331588 -395.493331588 Force two-norm initial, final = 0.112457 1.2764e-11 Force max component initial, final = 0.093364 8.79516e-12 Final line search alpha, max atom move = 1 8.79516e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 85.36 Neigh | 0.039907 | 0.039907 | 0.039907 | 0.0 | 2.81 Comm | 0.049501 | 0.049501 | 0.049501 | 0.0 | 3.48 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.07 Other | | 0.1175 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24628 ave 24628 max 24628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24628 Ave neighs/atom = 212.31 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 : 993365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993365 -395.4678 -395.4678 167.59119 130.30643 161.21706 211.25009 -395.4678 0 993400 -395.46817 -395.46817 -9.1833197 -3.5943729 -3.7201735 -20.235413 -395.46817 0 993500 -395.4682 -395.4682 1.2583097 -0.2292837 -2.7215921 6.7258049 -395.4682 0 993600 -395.46821 -395.46821 -0.063544011 -0.17680817 -0.018657994 0.0048341293 -395.46821 0 993700 -395.46821 -395.46821 -0.0113637 -0.010816528 -0.014426825 -0.0088477471 -395.46821 0 993800 -395.46821 -395.46821 -0.0001328642 0.0012896911 -0.0054771714 0.0037888877 -395.46821 0 993900 -395.46821 -395.46821 6.3055339e-06 2.8111052e-05 5.4538868e-05 -6.3733318e-05 -395.46821 0 994000 -395.46821 -395.46821 -1.7867335e-06 -1.428514e-06 -2.0877867e-06 -1.8438997e-06 -395.46821 0 994100 -395.46821 -395.46821 -2.9773078e-08 -3.6715995e-08 -6.1874043e-09 -4.6415834e-08 -395.46821 0 994188 -395.46821 -395.46821 1.186762e-09 2.1497487e-09 1.4529209e-09 -4.2383747e-11 -395.46821 0 Loop time of 1.38836 on 1 procs for 823 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.467802774 -395.468206471 -395.468206471 Force two-norm initial, final = 0.358622 3.3575e-12 Force max component initial, final = 0.253256 2.57771e-12 Final line search alpha, max atom move = 1 2.57771e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 90.63 Neigh | 0.02472 | 0.02472 | 0.02472 | 0.0 | 1.78 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 1.90 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.078 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 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 : 994188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994188 -395.42227 -395.42227 244.60496 189.85523 237.91648 306.04316 -395.42227 0 994200 -395.42288 -395.42288 -7.7643285 -6.1240802 -6.8532161 -10.315689 -395.42288 0 994300 -395.42305 -395.42305 -1.3982883 -2.1717302 0.89559991 -2.9187347 -395.42305 0 994400 -395.42307 -395.42307 0.45998831 0.31650384 0.51497158 0.5484895 -395.42307 0 994500 -395.42307 -395.42307 0.00013896869 -0.033476749 -0.050941877 0.084835532 -395.42307 0 994575 -395.42307 -395.42307 -0.00010276875 -0.003191279 -0.0011167589 0.0039997316 -395.42307 0 Loop time of 1.0249 on 1 procs for 387 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422268832 -395.423067783 -395.423067783 Force two-norm initial, final = 0.522906 6.31775e-06 Force max component initial, final = 0.366973 4.79664e-06 Final line search alpha, max atom move = 1 4.79664e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86176 | 0.86176 | 0.86176 | 0.0 | 84.08 Neigh | 0.062845 | 0.062845 | 0.062845 | 0.0 | 6.13 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 1.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.04 Other | | 0.08487 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994575 -395.35987 -395.35987 294.61131 208.50921 284.57086 390.75386 -395.35987 0 994600 -395.36122 -395.36122 9.8999874 21.968171 -0.99810131 8.7298922 -395.36122 0 994700 -395.36137 -395.36137 0.58438405 1.6599306 3.8448685 -3.751647 -395.36137 0 994800 -395.36138 -395.36138 -0.0076888271 0.019064382 -0.022359863 -0.019771 -395.36138 0 994900 -395.36138 -395.36138 -0.071451712 -0.091336998 -0.076218549 -0.046799589 -395.36138 0 995000 -395.36138 -395.36138 5.7916363e-05 -0.0027996527 0.00048936098 0.0024840408 -395.36138 0 995100 -395.36138 -395.36138 9.423736e-07 -5.8720679e-06 1.4281068e-05 -5.5818797e-06 -395.36138 0 995200 -395.36138 -395.36138 -9.4215961e-09 -8.4434676e-09 -9.8523628e-09 -9.9689581e-09 -395.36138 0 995300 -395.36138 -395.36138 -1.1197287e-09 -2.4036626e-09 -2.6668043e-09 1.7112807e-09 -395.36138 0 995314 -395.36138 -395.36138 1.4034605e-09 1.3873543e-09 6.655495e-10 2.1574776e-09 -395.36138 0 Loop time of 1.27985 on 1 procs for 739 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.359870527 -395.361378714 -395.361378714 Force two-norm initial, final = 0.639707 3.61829e-12 Force max component initial, final = 0.468687 2.58812e-12 Final line search alpha, max atom move = 1 2.58812e-12 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0507 | 1.0507 | 1.0507 | 0.0 | 82.10 Neigh | 0.061802 | 0.061802 | 0.061802 | 0.0 | 4.83 Comm | 0.044571 | 0.044571 | 0.044571 | 0.0 | 3.48 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1217 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 78 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 : 995314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995314 -395.29191 -395.29191 318.52279 219.51764 274.62882 461.42191 -395.29191 0 995400 -395.29436 -395.29436 19.914577 30.701785 7.6472176 21.394728 -395.29436 0 995500 -395.29442 -395.29442 -0.85999102 -0.99468942 -0.68184634 -0.90343731 -395.29442 0 995600 -395.29442 -395.29442 0.012033424 0.02953985 -0.027225413 0.033785834 -395.29442 0 995700 -395.29442 -395.29442 0.29900346 0.2880406 0.26547752 0.34349225 -395.29442 0 995800 -395.29442 -395.29442 6.7914893e-06 -5.0526073e-05 5.0222319e-05 2.0678222e-05 -395.29442 0 995900 -395.29442 -395.29442 6.6515655e-07 9.1875444e-07 6.2242529e-07 4.5428992e-07 -395.29442 0 996000 -395.29442 -395.29442 4.6089818e-08 3.5988389e-08 6.1723924e-08 4.0557142e-08 -395.29442 0 996100 -395.29442 -395.29442 4.3197362e-09 3.8304823e-09 6.3664027e-09 2.7623236e-09 -395.29442 0 996115 -395.29442 -395.29442 3.7739377e-10 -3.8265798e-10 -3.1973684e-10 1.8345761e-09 -395.29442 0 Loop time of 1.43401 on 1 procs for 801 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.291910097 -395.294416164 -395.294416164 Force two-norm initial, final = 0.70809 2.43524e-12 Force max component initial, final = 0.553656 2.20155e-12 Final line search alpha, max atom move = 1 2.20155e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 78.23 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 9.43 Comm | 0.04547 | 0.04547 | 0.04547 | 0.0 | 3.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1304 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996115 -395.23031 -395.23031 241.53832 134.10412 230.13095 360.3799 -395.23031 0 996200 -395.23187 -395.23187 -8.6281078 -8.1297858 -5.8849943 -11.869543 -395.23187 0 996300 -395.23189 -395.23189 -0.08463726 0.038741027 -0.025824022 -0.26682879 -395.23189 0 996400 -395.23189 -395.23189 0.37894531 0.28008923 0.17272555 0.68402116 -395.23189 0 996500 -395.23189 -395.23189 0.3423385 -0.087152405 0.32394782 0.79022007 -395.23189 0 996600 -395.23189 -395.23189 0.0083559461 -0.0017787196 0.018352994 0.0084935635 -395.23189 0 996700 -395.23189 -395.23189 0.048831579 0.074391713 0.019692021 0.052411002 -395.23189 0 996800 -395.23189 -395.23189 0.002894028 0.0010274498 0.00442595 0.0032286842 -395.23189 0 996900 -395.23189 -395.23189 6.1959878e-06 6.2067801e-06 6.0818356e-06 6.2993477e-06 -395.23189 0 997000 -395.23189 -395.23189 1.2330518e-07 1.6772076e-07 1.0947156e-07 9.2723223e-08 -395.23189 0 997100 -395.23189 -395.23189 1.6699061e-08 1.3933635e-08 3.9169409e-08 -3.0058611e-09 -395.23189 0 997147 -395.23189 -395.23189 4.6682047e-09 3.0664424e-09 6.4217242e-09 4.5164476e-09 -395.23189 0 Loop time of 1.41285 on 1 procs for 1032 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.230305038 -395.23189143 -395.23189143 Force two-norm initial, final = 0.547149 1.07428e-11 Force max component initial, final = 0.432609 7.71102e-12 Final line search alpha, max atom move = 1 7.71102e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 84.67 Neigh | 0.05688 | 0.05688 | 0.05688 | 0.0 | 4.03 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 2.82 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.08 Other | | 0.1184 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 94 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 : 997147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997147 -395.17726 -395.17726 150.37639 43.876908 165.37016 241.88209 -395.17726 0 997200 -395.17791 -395.17791 -0.68720711 9.0631576 -12.326803 1.2020241 -395.17791 0 997300 -395.17796 -395.17796 -0.85008351 -0.56707445 -0.37747649 -1.6056996 -395.17796 0 997400 -395.17796 -395.17796 -0.29595139 -0.18279513 -0.27357837 -0.43148067 -395.17796 0 997500 -395.17796 -395.17796 0.48522062 0.42842839 0.72177149 0.30546198 -395.17796 0 997600 -395.17796 -395.17796 0.12999304 0.055254965 0.29641065 0.038313509 -395.17796 0 997700 -395.17796 -395.17796 0.010859565 -0.077178994 0.055032981 0.054724709 -395.17796 0 997800 -395.17796 -395.17796 0.19046623 0.22410717 0.21214566 0.13514587 -395.17796 0 997900 -395.17796 -395.17796 0.012491898 -0.060959197 0.030308011 0.068126878 -395.17796 0 997938 -395.17796 -395.17796 0.01995826 0.042073693 0.010629195 0.0071718916 -395.17796 0 Loop time of 1.13742 on 1 procs for 791 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.177260931 -395.177958733 -395.177958733 Force two-norm initial, final = 0.360946 5.82423e-05 Force max component initial, final = 0.290466 5.05388e-05 Final line search alpha, max atom move = 1 5.05388e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99434 | 0.99434 | 0.99434 | 0.0 | 87.42 Neigh | 0.028847 | 0.028847 | 0.028847 | 0.0 | 2.54 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 2.42 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.08 Other | | 0.08553 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 997938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997938 -395.13772 -395.13772 82.967887 -0.38748996 85.587106 163.70405 -395.13772 0 998000 -395.138 -395.138 1.6602858 1.9948242 1.3140593 1.6719739 -395.138 0 998100 -395.13801 -395.13801 -0.48463695 0.46521483 0.25088331 -2.170009 -395.13801 0 998200 -395.13801 -395.13801 -0.29843918 -0.43989118 -0.31923918 -0.13618717 -395.13801 0 998300 -395.13801 -395.13801 0.00087487109 -0.0098171358 -0.0049050028 0.017346752 -395.13801 0 998400 -395.13801 -395.13801 -6.2270307e-05 -0.00048442484 7.1512149e-05 0.00022610177 -395.13801 0 998500 -395.13801 -395.13801 -0.00045882857 -0.00044534955 -0.00048083316 -0.00045030299 -395.13801 0 998575 -395.13801 -395.13801 4.3462038e-05 6.0933788e-05 3.5626008e-05 3.3826317e-05 -395.13801 0 Loop time of 0.909223 on 1 procs for 637 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137724875 -395.13801128 -395.13801128 Force two-norm initial, final = 0.224524 1.0484e-07 Force max component initial, final = 0.196634 7.32057e-08 Final line search alpha, max atom move = 1 7.32057e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 85.31 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 2.22 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.07 Other | | 0.09065 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998575 -395.11611 -395.11611 22.599786 -24.193643 -3.5349984 95.527999 -395.11611 0 998600 -395.11617 -395.11617 -1.4117336 -1.778487 -1.4216129 -1.0351009 -395.11617 0 998700 -395.11618 -395.11618 1.8796666 1.6353983 2.6154596 1.3881419 -395.11618 0 998800 -395.11618 -395.11618 -0.20476823 -0.69151574 0.26621426 -0.18900322 -395.11618 0 998900 -395.11618 -395.11618 -0.033579488 0.0082227722 -0.033420614 -0.075540622 -395.11618 0 999000 -395.11618 -395.11618 0.0010773261 0.031693635 0.0023452791 -0.030806936 -395.11618 0 999054 -395.11618 -395.11618 0.00026024891 0.0072571248 -0.0048805178 -0.0015958602 -395.11618 0 Loop time of 0.713304 on 1 procs for 479 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116108515 -395.116178082 -395.116178082 Force two-norm initial, final = 0.119219 1.07879e-05 Force max component initial, final = 0.114762 8.71911e-06 Final line search alpha, max atom move = 1 8.71911e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 83.16 Neigh | 0.011864 | 0.011864 | 0.011864 | 0.0 | 1.66 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 2.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.09076 | | | 12.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 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 : 999054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999054 -395.1134 -395.1134 -41.913392 -51.938292 -95.446668 21.644784 -395.1134 0 999100 -395.11345 -395.11345 0.19143474 2.2304487 -0.76186679 -0.89427773 -395.11345 0 999200 -395.11346 -395.11346 0.084153064 -0.031916006 0.54607287 -0.26169767 -395.11346 0 999300 -395.11346 -395.11346 1.6968387 1.1589579 2.6598017 1.2717567 -395.11346 0 999400 -395.11346 -395.11346 -0.0043602063 -0.0046163516 -0.006460517 -0.0020037501 -395.11346 0 999500 -395.11346 -395.11346 -3.8170178e-07 -4.3845199e-07 -4.0494816e-07 -3.0170518e-07 -395.11346 0 999600 -395.11346 -395.11346 -2.046296e-08 -9.0287325e-08 1.5666686e-08 1.3231761e-08 -395.11346 0 999652 -395.11346 -395.11346 8.3755424e-09 9.4594495e-09 7.1521208e-09 8.515057e-09 -395.11346 0 Loop time of 0.754924 on 1 procs for 598 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113397549 -395.113456349 -395.113456349 Force two-norm initial, final = 0.135082 1.78952e-11 Force max component initial, final = 0.11467 1.13643e-11 Final line search alpha, max atom move = 1 1.13643e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66184 | 0.66184 | 0.66184 | 0.0 | 87.67 Neigh | 0.005903 | 0.005903 | 0.005903 | 0.0 | 0.78 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 2.70 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.08 Other | | 0.06602 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999652 -395.12724 -395.12724 -118.51076 -104.09366 -180.84845 -70.59016 -395.12724 0 999700 -395.12757 -395.12757 6.2059356 -2.9925736 16.131646 5.4787348 -395.12757 0 999800 -395.12758 -395.12758 0.48019085 1.1519627 0.0056770122 0.28293284 -395.12758 0 999900 -395.12758 -395.12758 0.13902418 0.12770973 0.1055048 0.18385802 -395.12758 0 1000000 -395.12758 -395.12758 -0.0090380422 -0.020324522 -0.0061567499 -0.0006328543 -395.12758 0 1000100 -395.12758 -395.12758 0.00013510334 0.0016971052 0.00026612831 -0.0015579235 -395.12758 0 1000200 -395.12758 -395.12758 1.1049895e-05 1.8899951e-05 3.5247992e-05 -2.0998259e-05 -395.12758 0 1000300 -395.12758 -395.12758 -7.8428975e-08 -1.7862655e-07 1.2934086e-07 -1.8600123e-07 -395.12758 0 1000400 -395.12758 -395.12758 1.2320433e-09 2.5026343e-09 8.3689006e-10 3.5660564e-10 -395.12758 0 1000484 -395.12758 -395.12758 -1.2335086e-09 -2.149252e-09 -1.4682947e-09 -8.2979244e-11 -395.12758 0 Loop time of 1.20651 on 1 procs for 832 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127243548 -395.127582212 -395.127582212 Force two-norm initial, final = 0.269456 3.5149e-12 Force max component initial, final = 0.217257 2.58159e-12 Final line search alpha, max atom move = 1 2.58159e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 83.49 Neigh | 0.01307 | 0.01307 | 0.01307 | 0.0 | 1.08 Comm | 0.060981 | 0.060981 | 0.060981 | 0.0 | 5.05 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.08 Other | | 0.124 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23997 ave 23997 max 23997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23997 Ave neighs/atom = 206.871 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 : 1000484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000484 -395.15345 -395.15345 -209.6325 -189.67431 -247.88316 -191.34002 -395.15345 0 1000500 -395.15427 -395.15427 22.821043 -19.435046 19.207594 68.690581 -395.15427 0 1000600 -395.15452 -395.15452 -1.3354463 -3.1319365 -0.3096357 -0.56476679 -395.15452 0 1000700 -395.15454 -395.15454 -0.37150501 -0.69856062 -0.10722447 -0.30872994 -395.15454 0 1000800 -395.15455 -395.15455 -0.010473527 -0.0070180012 -0.011391181 -0.013011398 -395.15455 0 1000871 -395.15455 -395.15455 1.2962458e-05 -5.8477536e-05 -5.7707119e-05 0.00015507203 -395.15455 0 Loop time of 0.550529 on 1 procs for 387 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153450136 -395.154545157 -395.154545157 Force two-norm initial, final = 0.448029 4.2117e-07 Force max component initial, final = 0.297725 1.86208e-07 Final line search alpha, max atom move = 1 1.86208e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4477 | 0.4477 | 0.4477 | 0.0 | 81.32 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 7.31 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 3.04 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.08 Other | | 0.04533 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23975 ave 23975 max 23975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23975 Ave neighs/atom = 206.681 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000871 -395.18903 -395.18903 -292.35054 -275.50527 -283.50162 -318.04472 -395.18903 0 1000900 -395.19099 -395.19099 9.1607525 -12.55552 27.203683 12.834094 -395.19099 0 1001000 -395.19118 -395.19118 -0.23494742 1.0486494 -0.48249488 -1.2709968 -395.19118 0 1001100 -395.19118 -395.19118 0.42469893 0.63245475 0.084274803 0.55736724 -395.19118 0 1001200 -395.19118 -395.19118 0.15543671 0.049287045 0.29490598 0.12211711 -395.19118 0 1001300 -395.19118 -395.19118 -0.036264637 -0.07243328 0.054679557 -0.091040189 -395.19118 0 1001400 -395.19118 -395.19118 -0.0032102138 0.00044182368 -0.0077240301 -0.0023484349 -395.19118 0 1001439 -395.19118 -395.19118 0.0073055214 0.0013029571 0.011977651 0.008635956 -395.19118 0 Loop time of 0.960452 on 1 procs for 568 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189033416 -395.191179699 -395.191179699 Force two-norm initial, final = 0.62118 1.91465e-05 Force max component initial, final = 0.381856 1.43749e-05 Final line search alpha, max atom move = 1 1.43749e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77779 | 0.77779 | 0.77779 | 0.0 | 80.98 Neigh | 0.066223 | 0.066223 | 0.066223 | 0.0 | 6.89 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.33 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.09322 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 84 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 : 1001439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001439 -395.22801 -395.22801 -247.5895 -211.8694 -275.29062 -255.60849 -395.22801 0 1001500 -395.22913 -395.22913 -2.7851489 -0.21795017 -10.27062 2.1331235 -395.22913 0 1001600 -395.22916 -395.22916 -2.9571985 -2.5970051 -3.6778644 -2.5967261 -395.22916 0 1001700 -395.22916 -395.22916 -0.21931709 -0.68429598 0.47065465 -0.44430993 -395.22916 0 1001800 -395.22916 -395.22916 0.017142472 0.020557527 0.036738161 -0.005868271 -395.22916 0 1001900 -395.22916 -395.22916 -0.0075076253 0.0019777754 -0.015387394 -0.0091132574 -395.22916 0 1002000 -395.22916 -395.22916 0.0048308341 0.0057509193 0.0042386642 0.0045029189 -395.22916 0 1002100 -395.22916 -395.22916 -0.00027421322 -0.0002299273 -0.00028793332 -0.00030477903 -395.22916 0 1002200 -395.22916 -395.22916 -2.7733855e-06 -2.7834831e-06 -2.6949203e-06 -2.8417533e-06 -395.22916 0 1002300 -395.22916 -395.22916 -4.614306e-09 -7.7338777e-09 -8.2669978e-09 2.1579574e-09 -395.22916 0 1002346 -395.22916 -395.22916 -3.0107348e-09 2.0358843e-09 -7.5753261e-09 -3.4927626e-09 -395.22916 0 Loop time of 1.29005 on 1 procs for 907 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228011305 -395.22916149 -395.22916149 Force two-norm initial, final = 0.525929 1.09661e-11 Force max component initial, final = 0.330368 9.08896e-12 Final line search alpha, max atom move = 1 9.08896e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 86.31 Neigh | 0.033992 | 0.033992 | 0.033992 | 0.0 | 2.63 Comm | 0.031864 | 0.031864 | 0.031864 | 0.0 | 2.47 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.07 Other | | 0.1096 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 66 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 : 1002346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002346 -395.25734 -395.25734 -166.24194 -122.65779 -222.67953 -153.38852 -395.25734 0 1002400 -395.25772 -395.25772 11.056469 21.90193 0.57488913 10.692588 -395.25772 0 1002500 -395.25773 -395.25773 -0.52886128 -0.73478763 -0.50168564 -0.35011058 -395.25773 0 1002600 -395.25773 -395.25773 -0.124891 -0.11619867 -0.15292832 -0.10554601 -395.25773 0 1002700 -395.25773 -395.25773 -0.036359605 0.14008548 -0.19807389 -0.051090396 -395.25773 0 1002716 -395.25773 -395.25773 -0.016111384 -0.013723079 -0.018761346 -0.015849726 -395.25773 0 Loop time of 0.971257 on 1 procs for 370 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257343809 -395.257730691 -395.257730691 Force two-norm initial, final = 0.360095 6.31901e-05 Force max component initial, final = 0.267135 2.25052e-05 Final line search alpha, max atom move = 1 2.25052e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8831 | 0.8831 | 0.8831 | 0.0 | 90.92 Neigh | 0.021107 | 0.021107 | 0.021107 | 0.0 | 2.17 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 1.42 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.04 Other | | 0.05277 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24008 ave 24008 max 24008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24008 Ave neighs/atom = 206.966 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 : 1002716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002716 -395.27293 -395.27293 -99.929863 -45.741718 -161.35642 -92.691449 -395.27293 0 1002800 -395.27308 -395.27308 -0.13650816 -0.088842986 -0.19600341 -0.12467809 -395.27308 0 1002900 -395.27308 -395.27308 0.26195549 0.54578317 0.15163484 0.08844847 -395.27308 0 1003000 -395.27308 -395.27308 0.49994588 0.63089603 0.27593865 0.59300294 -395.27308 0 1003100 -395.27308 -395.27308 -0.018656527 0.081651653 0.013058805 -0.15068004 -395.27308 0 1003200 -395.27308 -395.27308 -0.28115808 -0.31162717 -0.28743057 -0.24441651 -395.27308 0 1003300 -395.27308 -395.27308 0.096991515 0.0093977607 0.071851994 0.20972479 -395.27308 0 1003400 -395.27308 -395.27308 -0.01590127 0.014383842 -0.0068218692 -0.055265782 -395.27308 0 1003500 -395.27308 -395.27308 0.053204879 0.044193452 0.052646918 0.062774265 -395.27308 0 1003600 -395.27308 -395.27308 0.0001311027 -0.00042246303 -0.00051909772 0.0013348688 -395.27308 0 1003700 -395.27308 -395.27308 -3.7274268e-05 -3.5200367e-05 -5.430173e-05 -2.2320708e-05 -395.27308 0 1003728 -395.27308 -395.27308 -1.7165684e-05 -9.8382979e-06 -3.0520554e-05 -1.11382e-05 -395.27308 0 Loop time of 1.285 on 1 procs for 1012 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27293178 -395.273079814 -395.273079814 Force two-norm initial, final = 0.231926 4.95502e-08 Force max component initial, final = 0.193523 3.66048e-08 Final line search alpha, max atom move = 1 3.66048e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 86.64 Neigh | 0.0097067 | 0.0097067 | 0.0097067 | 0.0 | 0.76 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 2.43 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.08 Other | | 0.1294 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 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 : 1003728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003728 -395.27454 -395.27454 -10.521188 78.36252 -99.959318 -9.9667675 -395.27454 0 1003800 -395.27457 -395.27457 0.76384895 0.42962524 0.68286021 1.1790614 -395.27457 0 1003900 -395.27457 -395.27457 -1.955397 -2.1019308 -2.2762429 -1.4880174 -395.27457 0 1004000 -395.27457 -395.27457 0.14130465 0.26310117 -0.25035771 0.41117049 -395.27457 0 1004100 -395.27457 -395.27457 0.034338775 -0.020979185 0.071388215 0.052607294 -395.27457 0 1004200 -395.27457 -395.27457 2.6699619e-05 0.0021693053 -0.0035916603 0.0015024539 -395.27457 0 1004300 -395.27457 -395.27457 -6.4883432e-05 -7.8466729e-05 -5.3559798e-05 -6.2623767e-05 -395.27457 0 1004400 -395.27457 -395.27457 5.5855109e-09 3.1311013e-07 2.601794e-07 -5.56533e-07 -395.27457 0 1004439 -395.27457 -395.27457 1.0584891e-08 -4.3928128e-08 9.1251617e-10 7.4770284e-08 -395.27457 0 Loop time of 1.00645 on 1 procs for 711 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274538538 -395.274572381 -395.274572381 Force two-norm initial, final = 0.15317 1.09426e-10 Force max component initial, final = 0.119868 8.96616e-11 Final line search alpha, max atom move = 1 8.96616e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87764 | 0.87764 | 0.87764 | 0.0 | 87.20 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 1.98 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.1072 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004439 -395.26085 -395.26085 111.17843 245.62768 -41.359282 129.26688 -395.26085 0 1004500 -395.26115 -395.26115 -9.9071515 -12.296903 -2.8768242 -14.547727 -395.26115 0 1004600 -395.26117 -395.26117 -0.97579091 -0.76315326 -1.7033833 -0.46083615 -395.26117 0 1004700 -395.26117 -395.26117 -0.052380966 -0.007438499 -0.16474 0.015035598 -395.26117 0 1004800 -395.26117 -395.26117 -0.0050021489 -0.11277881 0.050484083 0.047288276 -395.26117 0 1004891 -395.26117 -395.26117 0.0075163116 0.017603073 -0.0018999188 0.0068457802 -395.26117 0 Loop time of 0.793294 on 1 procs for 452 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260849629 -395.261167739 -395.261167739 Force two-norm initial, final = 0.339718 2.32802e-05 Force max component initial, final = 0.294545 2.11065e-05 Final line search alpha, max atom move = 1 2.11065e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68119 | 0.68119 | 0.68119 | 0.0 | 85.87 Neigh | 0.025043 | 0.025043 | 0.025043 | 0.0 | 3.16 Comm | 0.015423 | 0.015423 | 0.015423 | 0.0 | 1.94 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.0711 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1004891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004891 -395.22913 -395.22913 244.11466 422.19304 9.9454887 300.20544 -395.22913 0 1004900 -395.23011 -395.23011 -14.123189 -16.681581 -19.822219 -5.8657678 -395.23011 0 1005000 -395.23045 -395.23045 10.669247 -4.9679441 21.581999 15.393687 -395.23045 0 1005100 -395.23048 -395.23048 0.079251986 0.44340476 0.050612665 -0.25626147 -395.23048 0 1005200 -395.23048 -395.23048 -0.14060467 -0.084693849 -0.23016145 -0.10695872 -395.23048 0 1005300 -395.23048 -395.23048 0.0040659276 0.0037567932 0.0051910809 0.0032499087 -395.23048 0 1005400 -395.23048 -395.23048 1.4304066e-06 -9.606814e-05 0.00016111215 -6.075279e-05 -395.23048 0 1005500 -395.23048 -395.23048 -9.3474313e-07 -2.5381501e-06 1.6611845e-06 -1.9272638e-06 -395.23048 0 1005600 -395.23048 -395.23048 4.4909366e-09 3.4227364e-09 8.9588635e-09 1.0912097e-09 -395.23048 0 1005700 -395.23048 -395.23048 2.2889201e-09 2.1924293e-09 4.273823e-09 4.0050788e-10 -395.23048 0 1005714 -395.23048 -395.23048 6.7696353e-11 4.0784598e-11 -1.1859035e-10 2.8089481e-10 -395.23048 0 Loop time of 1.06974 on 1 procs for 823 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.229130918 -395.230477239 -395.230477239 Force two-norm initial, final = 0.630265 8.2675e-13 Force max component initial, final = 0.506356 3.36941e-13 Final line search alpha, max atom move = 1 3.36941e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88637 | 0.88637 | 0.88637 | 0.0 | 82.86 Neigh | 0.035341 | 0.035341 | 0.035341 | 0.0 | 3.30 Comm | 0.04208 | 0.04208 | 0.04208 | 0.0 | 3.93 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.105 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 78 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 : 1005714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005714 -395.1782 -395.1782 324.36455 499.77586 45.11865 428.19914 -395.1782 0 1005800 -395.18075 -395.18075 -22.125849 -21.456795 -23.445268 -21.475486 -395.18075 0 1005900 -395.18079 -395.18079 -0.51133348 -0.14834653 -0.50251451 -0.88313941 -395.18079 0 1006000 -395.18079 -395.18079 -0.021937712 0.013057639 -0.22822358 0.14935281 -395.18079 0 1006100 -395.18079 -395.18079 0.043047501 0.099099941 -0.03818664 0.068229202 -395.18079 0 1006200 -395.18079 -395.18079 -0.00019746277 -0.0012549906 1.1350821e-05 0.0006512515 -395.18079 0 1006300 -395.18079 -395.18079 1.5342416e-05 8.6776528e-05 3.2989786e-05 -7.3739064e-05 -395.18079 0 1006400 -395.18079 -395.18079 -2.0211283e-06 -7.9808749e-06 -2.3698482e-07 2.1544749e-06 -395.18079 0 1006500 -395.18079 -395.18079 -5.4997179e-09 6.7103111e-09 -3.6802865e-08 1.3593401e-08 -395.18079 0 1006562 -395.18079 -395.18079 -5.6389222e-08 -3.0169765e-08 -1.1878359e-07 -2.0214314e-08 -395.18079 0 Loop time of 1.13405 on 1 procs for 848 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178199016 -395.180787062 -395.180787062 Force two-norm initial, final = 0.805885 1.51195e-10 Force max component initial, final = 0.599604 1.42607e-10 Final line search alpha, max atom move = 1 1.42607e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94715 | 0.94715 | 0.94715 | 0.0 | 83.52 Neigh | 0.062766 | 0.062766 | 0.062766 | 0.0 | 5.53 Comm | 0.027501 | 0.027501 | 0.027501 | 0.0 | 2.42 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.08 Other | | 0.09556 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1006562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006562 -395.11204 -395.11204 315.07613 386.2007 68.789654 490.23803 -395.11204 0 1006600 -395.11557 -395.11557 3.8381459 6.9130153 -2.5486269 7.1500493 -395.11557 0 1006700 -395.11576 -395.11576 -1.0476071 -1.6077678 -2.0566255 0.52157206 -395.11576 0 1006800 -395.11576 -395.11576 0.04054808 0.22383544 -0.49310026 0.39090906 -395.11576 0 1006900 -395.11576 -395.11576 0.92147605 1.0824058 0.4825698 1.1994525 -395.11576 0 1007000 -395.11576 -395.11576 -0.003965405 -0.094433069 -0.02748651 0.11002336 -395.11576 0 1007066 -395.11576 -395.11576 0.011290511 -0.011159903 0.011991793 0.033039642 -395.11576 0 Loop time of 0.730123 on 1 procs for 504 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112043799 -395.115763043 -395.115763043 Force two-norm initial, final = 0.774685 4.44041e-05 Force max component initial, final = 0.588418 3.96607e-05 Final line search alpha, max atom move = 1 3.96607e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61559 | 0.61559 | 0.61559 | 0.0 | 84.31 Neigh | 0.033752 | 0.033752 | 0.033752 | 0.0 | 4.62 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 2.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.07 Other | | 0.06285 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24137 ave 24137 max 24137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24137 Ave neighs/atom = 208.078 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 : 1007066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007066 -395.04 -395.04 290.23694 195.62752 112.50364 562.57966 -395.04 0 1007100 -395.0457 -395.0457 62.130965 104.98414 -54.099263 135.50802 -395.0457 0 1007200 -395.04624 -395.04624 1.3137387 1.2853074 1.3013141 1.3545944 -395.04624 0 1007300 -395.04624 -395.04624 0.005703839 0.035709731 0.163238 -0.18183621 -395.04624 0 1007400 -395.04624 -395.04624 0.28632874 0.21672112 0.33115093 0.31111417 -395.04624 0 1007500 -395.04624 -395.04624 -0.004083389 -0.0024259581 -0.0083876935 -0.0014365155 -395.04624 0 1007600 -395.04624 -395.04624 0.00024274333 0.00038466143 -7.8969914e-06 0.00035146556 -395.04624 0 1007611 -395.04624 -395.04624 -0.00011982622 -0.00013606949 -9.6123973e-05 -0.00012728519 -395.04624 0 Loop time of 1.10992 on 1 procs for 545 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.040000286 -395.046242657 -395.046242657 Force two-norm initial, final = 0.758203 2.52751e-07 Force max component initial, final = 0.675569 1.63501e-07 Final line search alpha, max atom move = 1 1.63501e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95755 | 0.95755 | 0.95755 | 0.0 | 86.27 Neigh | 0.04923 | 0.04923 | 0.04923 | 0.0 | 4.44 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 1.81 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.0823 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24120 ave 24120 max 24120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24120 Ave neighs/atom = 207.931 Neighbor list builds = 102 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 : 1007611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007611 -394.97609 -394.97609 207.82137 -33.088727 138.4571 518.09575 -394.97609 0 1007700 -394.98198 -394.98198 -4.5504017 -3.3511159 -9.0605885 -1.2395007 -394.98198 0 1007800 -394.98203 -394.98203 0.8197003 0.203777 1.6046094 0.65071447 -394.98203 0 1007900 -394.98204 -394.98204 1.3456723 1.2112094 0.72576207 2.1000456 -394.98204 0 1008000 -394.98204 -394.98204 0.56071237 0.28024095 1.4659841 -0.064087891 -394.98204 0 1008100 -394.98204 -394.98204 0.17751953 0.36981231 -0.16742458 0.33017086 -394.98204 0 1008194 -394.98204 -394.98204 0.022477442 0.027933756 0.0084190531 0.031079516 -394.98204 0 Loop time of 0.970022 on 1 procs for 583 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.976085514 -394.982043863 -394.982043863 Force two-norm initial, final = 0.678296 7.01446e-05 Force max component initial, final = 0.622515 3.73368e-05 Final line search alpha, max atom move = 1 3.73368e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70812 | 0.70812 | 0.70812 | 0.0 | 73.00 Neigh | 0.13689 | 0.13689 | 0.13689 | 0.0 | 14.11 Comm | 0.065746 | 0.065746 | 0.065746 | 0.0 | 6.78 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.05853 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008194 -394.91639 -394.91639 64.284354 -239.04307 109.08949 322.80664 -394.91639 0 1008200 -394.91846 -394.91846 -15.818902 -129.07085 154.10167 -72.487532 -394.91846 0 1008300 -394.91922 -394.91922 2.680365 -9.8784303 8.3439997 9.5755257 -394.91922 0 1008400 -394.91925 -394.91925 -0.54858192 0.26225828 -0.8066721 -1.1013319 -394.91925 0 1008500 -394.91925 -394.91925 0.0034664629 -0.03406115 -0.032307904 0.076768443 -394.91925 0 1008600 -394.91925 -394.91925 -0.0013471491 -0.00042080807 -0.00076036612 -0.0028602732 -394.91925 0 1008668 -394.91925 -394.91925 -5.9803589e-06 -5.4231026e-05 0.00012656454 -9.0274592e-05 -394.91925 0 Loop time of 1.20427 on 1 procs for 474 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.916393545 -394.919249563 -394.919249563 Force two-norm initial, final = 0.523113 4.31013e-07 Force max component initial, final = 0.388045 1.52137e-07 Final line search alpha, max atom move = 1 1.52137e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96694 | 0.96694 | 0.96694 | 0.0 | 80.29 Neigh | 0.048046 | 0.048046 | 0.048046 | 0.0 | 3.99 Comm | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.47 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.04 Other | | 0.171 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008668 -394.8551 -394.8551 59.605274 -208.18312 93.670824 293.32811 -394.8551 0 1008700 -394.85756 -394.85756 -22.078899 -39.617761 19.09151 -45.710446 -394.85756 0 1008800 -394.85768 -394.85768 -0.26921077 0.38529339 -1.4515384 0.25861271 -394.85768 0 1008900 -394.85768 -394.85768 0.093238202 -0.20492283 0.077715588 0.40692185 -394.85768 0 1009000 -394.85768 -394.85768 -0.017230154 0.14427144 -0.1236308 -0.072331101 -394.85768 0 1009100 -394.85768 -394.85768 -0.048042544 -0.054093513 -0.045578334 -0.044455783 -394.85768 0 1009200 -394.85768 -394.85768 -0.094607662 -0.031825239 0.032446054 -0.2844438 -394.85768 0 1009300 -394.85768 -394.85768 -0.051852634 -0.046203441 -0.061258554 -0.048095908 -394.85768 0 1009400 -394.85768 -394.85768 -0.00030459855 -0.0024247111 0.003813005 -0.0023020896 -394.85768 0 1009500 -394.85768 -394.85768 9.7842693e-07 -1.2488185e-05 2.4150746e-06 1.3008391e-05 -394.85768 0 1009600 -394.85768 -394.85768 1.2360155e-09 -7.7755818e-10 4.4125078e-09 7.3096815e-11 -394.85768 0 1009637 -394.85768 -394.85768 -1.3541093e-08 2.2512749e-08 -1.765419e-08 -4.5481837e-08 -394.85768 0 Loop time of 1.58588 on 1 procs for 969 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 = -394.855103799 -394.857680739 -394.857680739 Force two-norm initial, final = 0.470731 6.63027e-11 Force max component initial, final = 0.352677 5.4675e-11 Final line search alpha, max atom move = 1 5.4675e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 86.61 Neigh | 0.03808 | 0.03808 | 0.03808 | 0.0 | 2.40 Comm | 0.063994 | 0.063994 | 0.063994 | 0.0 | 4.04 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.07 Other | | 0.1089 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009637 -394.85966 -394.85966 -6.1986751 -6.7566333 16.0554 -27.894792 -394.85966 0 1009700 -394.85967 -394.85967 -0.027979956 0.0828162 -0.028481929 -0.13827414 -394.85967 0 1009800 -394.85967 -394.85967 -0.033385029 -0.01482603 -0.012675172 -0.072653884 -394.85967 0 1009900 -394.85967 -394.85967 -0.0083711945 -0.014909881 -0.0052305996 -0.0049731027 -394.85967 0 1010000 -394.85967 -394.85967 -0.00012816544 -0.00012669461 -0.00013056003 -0.00012724168 -394.85967 0 1010100 -394.85967 -394.85967 -1.8928071e-09 -1.4892881e-08 9.1365738e-09 7.7885632e-11 -394.85967 0 1010200 -394.85967 -394.85967 -1.3819101e-08 -4.0874356e-10 -3.6883012e-08 -4.1655484e-09 -394.85967 0 1010275 -394.85967 -394.85967 2.087803e-09 1.647854e-09 1.5667439e-09 3.0488111e-09 -394.85967 0 Loop time of 0.755135 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859659246 -394.85966788 -394.85966788 Force two-norm initial, final = 0.0400586 4.67441e-12 Force max component initial, final = 0.0335452 3.66645e-12 Final line search alpha, max atom move = 1 3.66645e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66537 | 0.66537 | 0.66537 | 0.0 | 88.11 Neigh | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.34 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 2.70 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.09 Other | | 0.066 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 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 : 1010275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010275 -394.80182 -394.80182 102.7043 -99.338185 82.18466 325.26642 -394.80182 0 1010300 -394.80452 -394.80452 2.0180472 9.6215468 -3.8249836 0.2575784 -394.80452 0 1010400 -394.80473 -394.80473 -5.6925815 -5.2827397 -14.069602 2.2745972 -394.80473 0 1010500 -394.80473 -394.80473 -0.59442707 -0.54477599 -0.97702099 -0.26148424 -394.80473 0 1010600 -394.80473 -394.80473 -0.11741543 -0.16329354 -0.46395681 0.27500407 -394.80473 0 1010700 -394.80473 -394.80473 -0.027346967 0.11947789 0.036929684 -0.23844847 -394.80473 0 1010800 -394.80473 -394.80473 0.00084058774 0.00065817447 0.00081748309 0.0010461057 -394.80473 0 1010900 -394.80473 -394.80473 5.1203932e-08 -6.1130852e-08 -3.3724041e-08 2.4846669e-07 -394.80473 0 1011000 -394.80473 -394.80473 1.2910289e-08 2.4381387e-08 9.0309505e-09 5.3185288e-09 -394.80473 0 1011004 -394.80473 -394.80473 -2.0027065e-09 1.1890973e-09 -4.3135292e-09 -2.8836876e-09 -394.80473 0 Loop time of 1.14645 on 1 procs for 729 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.80181711 -394.804729468 -394.804729468 Force two-norm initial, final = 0.448835 1.73688e-11 Force max component initial, final = 0.391147 5.18777e-12 Final line search alpha, max atom move = 1 5.18777e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98057 | 0.98057 | 0.98057 | 0.0 | 85.53 Neigh | 0.045823 | 0.045823 | 0.045823 | 0.0 | 4.00 Comm | 0.026175 | 0.026175 | 0.026175 | 0.0 | 2.28 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.09287 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24031 ave 24031 max 24031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24031 Ave neighs/atom = 207.164 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 : 1011004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011004 -394.75607 -394.75607 134.44931 -26.406409 73.429397 356.32495 -394.75607 0 1011100 -394.75913 -394.75913 -6.0099015 33.709443 -43.652412 -8.0867352 -394.75913 0 1011200 -394.75915 -394.75915 0.23372502 -0.0086736751 0.18819833 0.5216504 -394.75915 0 1011300 -394.75915 -394.75915 -0.00031808429 -0.038717974 -0.0093782602 0.047141981 -394.75915 0 1011331 -394.75915 -394.75915 -0.013099017 0.00015901638 0.014122779 -0.053578847 -394.75915 0 Loop time of 0.448769 on 1 procs for 327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.756073454 -394.759150468 -394.759150468 Force two-norm initial, final = 0.466234 9.17374e-05 Force max component initial, final = 0.428609 6.44457e-05 Final line search alpha, max atom move = 1 6.44457e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35433 | 0.35433 | 0.35433 | 0.0 | 78.96 Neigh | 0.045172 | 0.045172 | 0.045172 | 0.0 | 10.07 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.05 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.07 Other | | 0.03521 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 79 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 : 1011331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011331 -394.72125 -394.72125 151.76214 19.528182 58.214761 377.54349 -394.72125 0 1011400 -394.7241 -394.7241 32.287848 73.718129 26.660358 -3.5149425 -394.7241 0 1011500 -394.72417 -394.72417 -0.081840661 0.19948869 -0.35170009 -0.093310592 -394.72417 0 1011600 -394.72417 -394.72417 0.014059377 -0.038195203 -0.03277335 0.11314668 -394.72417 0 1011700 -394.72417 -394.72417 -0.0051598571 -0.011480111 -0.0063662644 0.0023668036 -394.72417 0 1011800 -394.72417 -394.72417 -0.0061734784 -0.0087672142 -0.0042162221 -0.0055369988 -394.72417 0 1011900 -394.72417 -394.72417 -9.4030086e-05 -0.00011232775 -1.4905081e-05 -0.00015485742 -394.72417 0 1012000 -394.72417 -394.72417 -1.1836822e-07 7.2829758e-07 1.778001e-07 -1.2612023e-06 -394.72417 0 1012100 -394.72417 -394.72417 -1.2107014e-08 6.2327053e-09 2.4349919e-07 -2.8605294e-07 -394.72417 0 1012187 -394.72417 -394.72417 1.4018076e-09 9.6445497e-10 2.0892107e-09 1.1517572e-09 -394.72417 0 Loop time of 1.4029 on 1 procs for 856 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.721249386 -394.724167022 -394.724167022 Force two-norm initial, final = 0.483823 3.33631e-12 Force max component initial, final = 0.454273 2.51452e-12 Final line search alpha, max atom move = 1 2.51452e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 86.87 Neigh | 0.054442 | 0.054442 | 0.054442 | 0.0 | 3.88 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 2.34 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.07 Other | | 0.09575 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 95 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 : 1012187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012187 -394.69713 -394.69713 153.14338 45.071931 35.538628 378.81957 -394.69713 0 1012200 -394.69909 -394.69909 23.831484 22.764326 21.828464 26.901663 -394.69909 0 1012300 -394.69954 -394.69954 2.8176423 3.5776063 5.5264066 -0.65108609 -394.69954 0 1012400 -394.69954 -394.69954 -0.72684689 0.038137257 -2.103298 -0.11537994 -394.69954 0 1012500 -394.69954 -394.69954 -0.45309555 -0.079453322 -0.5985297 -0.68130362 -394.69954 0 1012600 -394.69954 -394.69954 -0.024028698 -0.032629179 -0.0050631789 -0.034393737 -394.69954 0 1012700 -394.69954 -394.69954 -0.00035961839 1.977979e-05 -0.00066466773 -0.00043396724 -394.69954 0 1012717 -394.69954 -394.69954 0.00023698701 0.00025649673 0.00018462769 0.00026983661 -394.69954 0 Loop time of 1.02429 on 1 procs for 530 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697133018 -394.699542507 -394.699542507 Force two-norm initial, final = 0.479305 8.18758e-07 Force max component initial, final = 0.455959 3.2477e-07 Final line search alpha, max atom move = 1 3.2477e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87927 | 0.87927 | 0.87927 | 0.0 | 85.84 Neigh | 0.035486 | 0.035486 | 0.035486 | 0.0 | 3.46 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 2.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.08801 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 60 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 : 1012717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012717 -394.68224 -394.68224 131.95709 47.16155 7.8989299 340.81079 -394.68224 0 1012800 -394.68383 -394.68383 7.0452652 4.1652081 -13.302297 30.272884 -394.68383 0 1012900 -394.68387 -394.68387 -0.47442942 -1.3355151 0.036117627 -0.12389083 -394.68387 0 1013000 -394.68387 -394.68387 0.099095747 0.25907724 0.18037516 -0.14216516 -394.68387 0 1013100 -394.68387 -394.68387 0.087040214 0.082306103 0.11462638 0.064188156 -394.68387 0 1013200 -394.68387 -394.68387 -0.0073873463 -0.0082033148 -0.0083865617 -0.0055721624 -394.68387 0 1013300 -394.68387 -394.68387 -1.1426352e-05 7.6908343e-06 -3.8566509e-05 -3.4033803e-06 -394.68387 0 1013400 -394.68387 -394.68387 -2.3207157e-07 -1.976433e-07 -2.4827855e-07 -2.5029288e-07 -394.68387 0 1013500 -394.68387 -394.68387 7.5403969e-09 4.9097058e-09 1.0125074e-08 7.5864113e-09 -394.68387 0 1013569 -394.68387 -394.68387 -3.1201443e-09 -6.160759e-09 -4.3005747e-09 1.1009006e-09 -394.68387 0 Loop time of 1.13725 on 1 procs for 852 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.6822428 -394.683868503 -394.683868503 Force two-norm initial, final = 0.427105 9.54416e-12 Force max component initial, final = 0.410341 7.41962e-12 Final line search alpha, max atom move = 1 7.41962e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9429 | 0.9429 | 0.9429 | 0.0 | 82.91 Neigh | 0.075033 | 0.075033 | 0.075033 | 0.0 | 6.60 Comm | 0.032415 | 0.032415 | 0.032415 | 0.0 | 2.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.08 Other | | 0.08582 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013569 -394.67409 -394.67409 85.932858 24.40417 -19.235677 252.63008 -394.67409 0 1013600 -394.67481 -394.67481 -6.4850793 -12.094906 -6.2961803 -1.0641512 -394.67481 0 1013700 -394.67489 -394.67489 0.68608068 0.1978721 1.2834655 0.57690446 -394.67489 0 1013800 -394.67489 -394.67489 -0.14689842 0.1440607 -0.28639199 -0.29836398 -394.67489 0 1013900 -394.67489 -394.67489 -0.033939878 -0.047073076 -0.0095529696 -0.04519359 -394.67489 0 1014000 -394.67489 -394.67489 -7.4978468e-05 0.00048593224 0.0011834724 -0.00189434 -394.67489 0 1014100 -394.67489 -394.67489 0.00017175 0.00029024021 0.00016460874 6.0401048e-05 -394.67489 0 1014200 -394.67489 -394.67489 1.8715864e-07 -4.2846637e-08 1.1590086e-07 4.884217e-07 -394.67489 0 1014300 -394.67489 -394.67489 1.3578343e-08 -3.7199623e-08 4.7487692e-08 3.0446959e-08 -394.67489 0 1014400 -394.67489 -394.67489 1.5069655e-09 1.9909476e-09 1.2911643e-09 1.2387845e-09 -394.67489 0 1014409 -394.67489 -394.67489 -9.6992646e-09 -6.1563778e-09 -1.3457873e-08 -9.4835428e-09 -394.67489 0 Loop time of 1.42755 on 1 procs for 840 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674086862 -394.674888772 -394.674888772 Force two-norm initial, final = 0.314711 2.12076e-11 Force max component initial, final = 0.304249 1.62115e-11 Final line search alpha, max atom move = 1 1.62115e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 83.21 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 7.94 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 1.96 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.06 Other | | 0.09731 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 64 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 : 1014409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014409 -394.67017 -394.67017 38.785574 7.3880949 -35.619724 144.58835 -394.67017 0 1014500 -394.67042 -394.67042 -0.38511347 -0.054190171 -0.7507034 -0.35044684 -394.67042 0 1014600 -394.67043 -394.67043 0.25223557 0.42589068 0.052492997 0.27832304 -394.67043 0 1014700 -394.67043 -394.67043 -0.0088063837 -0.0043422896 -0.012754598 -0.0093222639 -394.67043 0 1014800 -394.67043 -394.67043 0.00025596613 0.00025436695 0.00025548589 0.00025804554 -394.67043 0 1014900 -394.67043 -394.67043 1.3930968e-09 7.8110863e-11 -3.5760293e-10 4.4587826e-09 -394.67043 0 1015000 -394.67043 -394.67043 -2.3851814e-09 -3.5112531e-09 -3.5950345e-10 -3.2847877e-09 -394.67043 0 1015095 -394.67043 -394.67043 9.7865359e-11 -7.2952031e-10 5.6268179e-11 9.6684821e-10 -394.67043 0 Loop time of 0.80296 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670171461 -394.670426595 -394.670426595 Force two-norm initial, final = 0.183921 1.76746e-12 Force max component initial, final = 0.17416 1.1645e-12 Final line search alpha, max atom move = 1 1.1645e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6884 | 0.6884 | 0.6884 | 0.0 | 85.73 Neigh | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.13 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 2.78 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.09 Other | | 0.06621 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 46 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 : 1015095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015095 -394.66912 -394.66912 9.715069 21.157061 -36.040439 44.028584 -394.66912 0 1015100 -394.66914 -394.66914 -21.627456 -37.239239 -64.093596 36.450467 -394.66914 0 1015200 -394.66916 -394.66916 0.023998207 0.11960457 0.037338962 -0.084948905 -394.66916 0 1015300 -394.66916 -394.66916 -0.028643085 -0.054468694 -0.085542564 0.054082002 -394.66916 0 1015400 -394.66916 -394.66916 -0.23284032 -0.24833976 -0.41819365 -0.031987539 -394.66916 0 1015500 -394.66916 -394.66916 9.7722494e-05 -0.0022763053 0.0043259446 -0.0017564718 -394.66916 0 1015600 -394.66916 -394.66916 -0.00018291534 -0.00013273078 -0.00021954223 -0.00019647301 -394.66916 0 1015700 -394.66916 -394.66916 3.4286536e-08 -6.4959126e-08 -5.2470999e-08 2.2028973e-07 -394.66916 0 1015800 -394.66916 -394.66916 8.136694e-09 1.7056354e-09 9.3302553e-09 1.3374191e-08 -394.66916 0 1015838 -394.66916 -394.66916 1.9248034e-09 1.3383809e-09 2.6207555e-09 1.8152738e-09 -394.66916 0 Loop time of 0.954504 on 1 procs for 743 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.66912266 -394.669155523 -394.669155523 Force two-norm initial, final = 0.0743701 4.59976e-12 Force max component initial, final = 0.0530375 3.15726e-12 Final line search alpha, max atom move = 1 3.15726e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8501 | 0.8501 | 0.8501 | 0.0 | 89.06 Neigh | 0.0082412 | 0.0082412 | 0.0082412 | 0.0 | 0.86 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 2.41 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.07223 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1015838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015838 -394.67075 -394.67075 -11.296868 48.504947 -28.978304 -53.417247 -394.67075 0 1015900 -394.6708 -394.6708 -0.40551961 -1.135511 -0.17444577 0.093397968 -394.6708 0 1016000 -394.6708 -394.6708 -0.66858156 -0.95803869 -1.3100778 0.26237184 -394.6708 0 1016100 -394.6708 -394.6708 -0.898147 -2.080749 -0.53414387 -0.079548139 -394.6708 0 1016200 -394.6708 -394.6708 0.033866913 0.031853857 0.068772633 0.00097425025 -394.6708 0 1016300 -394.6708 -394.6708 0.14541566 -0.031048142 0.28968013 0.177615 -394.6708 0 1016367 -394.6708 -394.6708 0.029267373 0.023904664 0.037174312 0.026723143 -394.6708 0 Loop time of 1.24726 on 1 procs for 529 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670749513 -394.670796879 -394.670796879 Force two-norm initial, final = 0.0949963 6.84131e-05 Force max component initial, final = 0.0643485 4.47826e-05 Final line search alpha, max atom move = 1 4.47826e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 90.34 Neigh | 0.021025 | 0.021025 | 0.021025 | 0.0 | 1.69 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 1.37 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.05 Other | | 0.08161 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016367 -394.67588 -394.67588 -44.120435 55.526263 -29.035804 -158.85177 -394.67588 0 1016400 -394.67615 -394.67615 12.150621 23.971286 33.455987 -20.97541 -394.67615 0 1016500 -394.6762 -394.6762 7.6050441 3.1342419 9.7762563 9.9046342 -394.6762 0 1016600 -394.6762 -394.6762 -0.73457721 -0.068226723 -0.90994168 -1.2255632 -394.6762 0 1016700 -394.6762 -394.6762 -0.25560916 -0.38721042 -0.37726262 -0.0023544265 -394.6762 0 1016800 -394.6762 -394.6762 -0.020779704 -0.12848029 0.0051434913 0.060997681 -394.6762 0 1016900 -394.6762 -394.6762 -5.3351296e-05 -0.00017358711 0.00035063083 -0.0003370976 -394.6762 0 1017000 -394.6762 -394.6762 -0.00096177319 -0.0011049593 -0.0010435373 -0.00073682293 -394.6762 0 1017100 -394.6762 -394.6762 -3.0901423e-05 -4.0543547e-05 -3.5483094e-05 -1.6677629e-05 -394.6762 0 1017174 -394.6762 -394.6762 -9.5606588e-09 -1.1266805e-08 -7.9398896e-09 -9.4752822e-09 -394.6762 0 Loop time of 1.72875 on 1 procs for 807 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675882935 -394.676201475 -394.676201475 Force two-norm initial, final = 0.209862 2.19864e-11 Force max component initial, final = 0.191354 1.35694e-11 Final line search alpha, max atom move = 1 1.35694e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3721 | 1.3721 | 1.3721 | 0.0 | 79.37 Neigh | 0.13623 | 0.13623 | 0.13623 | 0.0 | 7.88 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 4.16 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.06 Other | | 0.1472 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017174 -394.68636 -394.68636 -97.574342 27.738856 -43.582246 -276.87963 -394.68636 0 1017200 -394.68721 -394.68721 -23.017293 -21.623416 5.2379961 -52.666458 -394.68721 0 1017300 -394.68733 -394.68733 -1.2270683 -0.6276992 -0.19748228 -2.8560235 -394.68733 0 1017400 -394.68734 -394.68734 0.23237145 0.76149279 0.265372 -0.32975043 -394.68734 0 1017500 -394.68734 -394.68734 0.46423071 1.1637296 0.22358566 0.0053769041 -394.68734 0 1017600 -394.68734 -394.68734 0.031066254 0.26221172 -0.0052746837 -0.16373827 -394.68734 0 1017700 -394.68734 -394.68734 0.0001516455 0.0032302871 -0.0044003123 0.0016249617 -394.68734 0 1017800 -394.68734 -394.68734 3.1008807e-07 6.1827427e-06 2.1568015e-07 -5.4681586e-06 -394.68734 0 1017853 -394.68734 -394.68734 -1.4514843e-07 9.2545867e-08 -4.6407303e-07 -6.3918116e-08 -394.68734 0 Loop time of 1.78108 on 1 procs for 679 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686359906 -394.687337102 -394.687337102 Force two-norm initial, final = 0.346729 8.80074e-10 Force max component initial, final = 0.333501 5.58865e-10 Final line search alpha, max atom move = 1 5.58865e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 83.66 Neigh | 0.073635 | 0.073635 | 0.073635 | 0.0 | 4.13 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 1.40 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.73 Other | | 0.1793 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 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 : 1017853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017853 -394.70529 -394.70529 -159.16721 -14.401109 -66.9084 -396.19212 -394.70529 0 1017900 -394.70728 -394.70728 -4.2626808 -0.65935943 -3.7972523 -8.3314306 -394.70728 0 1018000 -394.70735 -394.70735 -7.6159837 -0.9316246 -14.565149 -7.3511773 -394.70735 0 1018100 -394.70737 -394.70737 -0.56777946 -0.66229558 -1.1483675 0.10732469 -394.70737 0 1018200 -394.70737 -394.70737 1.0447931 1.4903152 0.21548512 1.4285789 -394.70737 0 1018300 -394.70737 -394.70737 -0.21885172 -0.39546599 -0.2391609 -0.021928274 -394.70737 0 1018400 -394.70737 -394.70737 -0.15115098 -0.3513003 -0.087621269 -0.014531355 -394.70737 0 1018500 -394.70737 -394.70737 -0.18754561 -0.42745962 -0.066655753 -0.06852146 -394.70737 0 1018600 -394.70737 -394.70737 -0.013781528 0.12401086 0.077746931 -0.24310237 -394.70737 0 1018700 -394.70737 -394.70737 -0.0036570171 -0.0018878793 -0.0037348466 -0.0053483254 -394.70737 0 1018800 -394.70737 -394.70737 -0.00019646519 -0.00019395306 -0.00020203383 -0.00019340869 -394.70737 0 1018900 -394.70737 -394.70737 -4.5861737e-07 -4.7059376e-07 -4.4294349e-07 -4.6231486e-07 -394.70737 0 1018958 -394.70737 -394.70737 -8.2340658e-09 -2.8483177e-08 3.9942677e-09 -2.132876e-10 -394.70737 0 Loop time of 1.88886 on 1 procs for 1105 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.705285866 -394.707372017 -394.707372017 Force two-norm initial, final = 0.495156 9.74835e-11 Force max component initial, final = 0.477118 3.42877e-11 Final line search alpha, max atom move = 1 3.42877e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 86.28 Neigh | 0.046896 | 0.046896 | 0.046896 | 0.0 | 2.48 Comm | 0.04401 | 0.04401 | 0.04401 | 0.0 | 2.33 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.08 Other | | 0.1664 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018958 -394.7368 -394.7368 -209.12914 -44.089575 -88.919801 -494.37803 -394.7368 0 1019000 -394.73994 -394.73994 -5.6499386 -11.149073 -15.420894 9.6201507 -394.73994 0 1019100 -394.74017 -394.74017 1.5970999 2.4029792 -1.0522806 3.4406012 -394.74017 0 1019200 -394.74017 -394.74017 3.3226538 4.2505795 2.8293544 2.8880274 -394.74017 0 1019300 -394.74017 -394.74017 0.2052528 0.18761486 0.16936954 0.25877401 -394.74017 0 1019400 -394.74018 -394.74018 -0.098579902 -0.1920826 0.027654391 -0.1313115 -394.74018 0 1019500 -394.74018 -394.74018 -0.061256657 -0.027878782 -0.12588051 -0.030010683 -394.74018 0 1019600 -394.74018 -394.74018 -0.080159137 -0.034339319 -0.098872108 -0.10726599 -394.74018 0 1019700 -394.74018 -394.74018 -0.0007647871 0.011081179 -0.022361805 0.0089862651 -394.74018 0 1019800 -394.74018 -394.74018 -8.566235e-05 -2.9020177e-05 3.7024822e-05 -0.0002649917 -394.74018 0 1019900 -394.74018 -394.74018 3.5925004e-06 -7.5015357e-07 2.6757242e-06 8.8519307e-06 -394.74018 0 1020000 -394.74018 -394.74018 -1.233278e-07 -9.9981796e-08 -3.7533869e-08 -2.3246774e-07 -394.74018 0 1020100 -394.74018 -394.74018 -3.4043758e-09 8.5168524e-09 -3.8999652e-08 2.0269672e-08 -394.74018 0 1020153 -394.74018 -394.74018 -1.8703555e-08 -4.9199994e-08 1.466479e-08 -2.1575462e-08 -394.74018 0 Loop time of 1.98926 on 1 procs for 1195 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.736797975 -394.740175092 -394.740175092 Force two-norm initial, final = 0.621672 6.7448e-11 Force max component initial, final = 0.595166 5.92027e-11 Final line search alpha, max atom move = 1 5.92027e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 85.32 Neigh | 0.03416 | 0.03416 | 0.03416 | 0.0 | 1.72 Comm | 0.044992 | 0.044992 | 0.044992 | 0.0 | 2.26 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.07 Other | | 0.2112 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 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 : 1020153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020153 -394.78438 -394.78438 -233.23626 -46.557146 -102.10035 -551.05129 -394.78438 0 1020200 -394.78853 -394.78853 1.5937327 7.3817737 1.392858 -3.9934336 -394.78853 0 1020300 -394.78868 -394.78868 0.8410797 -1.1108143 1.6957938 1.9382597 -394.78868 0 1020400 -394.78868 -394.78868 0.7667279 1.3578442 0.93624894 0.0060906124 -394.78868 0 1020500 -394.78869 -394.78869 1.243806 0.493415 0.938296 2.299707 -394.78869 0 1020600 -394.78869 -394.78869 -0.040234787 0.013743205 -0.027096297 -0.10735127 -394.78869 0 1020700 -394.78869 -394.78869 -0.021790295 -0.0044030141 0.018326736 -0.079294606 -394.78869 0 1020800 -394.78869 -394.78869 0.049290438 0.03207197 0.077733307 0.038066037 -394.78869 0 1020870 -394.78869 -394.78869 -0.016536511 -0.015353268 -0.017973019 -0.016283247 -394.78869 0 Loop time of 1.39784 on 1 procs for 717 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.78438094 -394.788685633 -394.788685633 Force two-norm initial, final = 0.694909 3.47348e-05 Force max component initial, final = 0.663113 2.16176e-05 Final line search alpha, max atom move = 1 2.16176e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 84.88 Neigh | 0.047174 | 0.047174 | 0.047174 | 0.0 | 3.37 Comm | 0.039384 | 0.039384 | 0.039384 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1238 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020870 -394.84882 -394.84882 -226.93998 -13.765944 -105.3092 -561.7448 -394.84882 0 1020900 -394.85297 -394.85297 -6.2561279 28.869828 -28.542606 -19.095606 -394.85297 0 1021000 -394.85334 -394.85334 -1.0959328 -0.078663093 -3.6948185 0.48568329 -394.85334 0 1021100 -394.85335 -394.85335 0.53835096 2.4084699 0.24265574 -1.0360728 -394.85335 0 1021200 -394.85335 -394.85335 0.37109547 0.38761084 0.65349043 0.072185128 -394.85335 0 1021300 -394.85335 -394.85335 -0.23103201 -0.083225497 -0.27454492 -0.33532561 -394.85335 0 1021400 -394.85335 -394.85335 -0.064662434 -0.046886432 -0.069229261 -0.077871611 -394.85335 0 1021500 -394.85335 -394.85335 -0.15438063 -0.032812474 -0.18180865 -0.24852078 -394.85335 0 1021600 -394.85335 -394.85335 -0.023337723 -0.051307818 -0.017706514 -0.00099883787 -394.85335 0 1021700 -394.85335 -394.85335 0.00058438487 -0.0093784182 0.011603556 -0.00047198295 -394.85335 0 1021786 -394.85335 -394.85335 0.011100629 0.0097989205 0.012075546 0.01142742 -394.85335 0 Loop time of 1.70572 on 1 procs for 916 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848823611 -394.853345595 -394.853345595 Force two-norm initial, final = 0.708529 2.32676e-05 Force max component initial, final = 0.675675 1.45185e-05 Final line search alpha, max atom move = 1 1.45185e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 85.65 Neigh | 0.094413 | 0.094413 | 0.094413 | 0.0 | 5.54 Comm | 0.032678 | 0.032678 | 0.032678 | 0.0 | 1.92 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1165 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021786 -394.92745 -394.92745 -193.26382 60.238142 -103.36925 -536.66037 -394.92745 0 1021800 -394.93091 -394.93091 3.0569353 89.452728 -88.689045 8.4071221 -394.93091 0 1021900 -394.93156 -394.93156 -13.88306 -23.149777 -19.315886 0.8164836 -394.93156 0 1022000 -394.93159 -394.93159 1.2610524 1.2642279 1.2027251 1.3162043 -394.93159 0 1022100 -394.93159 -394.93159 0.13291387 -0.020613257 0.30424508 0.11510978 -394.93159 0 1022200 -394.93159 -394.93159 0.17980135 0.38948622 -0.025180741 0.17509857 -394.93159 0 1022300 -394.93159 -394.93159 -0.034470265 -0.0090098743 -0.057208656 -0.037192266 -394.93159 0 1022400 -394.93159 -394.93159 0.031210979 0.064633591 -0.012789969 0.041789316 -394.93159 0 1022500 -394.93159 -394.93159 -0.076545333 -0.093002009 0.046051603 -0.18268559 -394.93159 0 1022600 -394.93159 -394.93159 -0.00073375929 -1.7088668e-05 -0.00059733257 -0.0015868566 -394.93159 0 1022700 -394.93159 -394.93159 -7.4552826e-07 -1.0315634e-05 1.6601186e-05 -8.5221377e-06 -394.93159 0 1022800 -394.93159 -394.93159 -6.2703793e-08 4.1309649e-07 4.0320426e-06 -4.6332504e-06 -394.93159 0 1022900 -394.93159 -394.93159 -5.7155195e-08 -7.4380787e-08 -1.2661376e-07 2.9528966e-08 -394.93159 0 1023000 -394.93159 -394.93159 2.6484411e-08 3.6023324e-08 2.3459201e-08 1.997071e-08 -394.93159 0 1023100 -394.93159 -394.93159 9.1040056e-09 1.3564344e-08 3.4076547e-08 -2.0328874e-08 -394.93159 0 1023165 -394.93159 -394.93159 8.7086078e-09 5.1042121e-09 7.8379324e-09 1.3183679e-08 -394.93159 0 Loop time of 2.26389 on 1 procs for 1379 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927450442 -394.931590229 -394.931590229 Force two-norm initial, final = 0.68292 2.02113e-11 Force max component initial, final = 0.645235 1.58536e-11 Final line search alpha, max atom move = 1 1.58536e-11 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9202 | 1.9202 | 1.9202 | 0.0 | 84.82 Neigh | 0.045875 | 0.045875 | 0.045875 | 0.0 | 2.03 Comm | 0.061716 | 0.061716 | 0.061716 | 0.0 | 2.73 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.014108 | 0.014108 | 0.014108 | 0.0 | 0.62 Other | | 0.2217 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023165 -395.01445 -395.01445 -140.85667 177.02984 -105.07547 -494.52439 -395.01445 0 1023200 -395.01785 -395.01785 -26.228078 18.841541 -51.815507 -45.710267 -395.01785 0 1023300 -395.01803 -395.01803 11.170526 -32.871162 30.700212 35.682529 -395.01803 0 1023400 -395.01804 -395.01804 -0.23634622 -1.0173886 -0.16993512 0.4782851 -395.01804 0 1023500 -395.01804 -395.01804 -0.46870578 -0.15584931 0.067442959 -1.317711 -395.01804 0 1023600 -395.01804 -395.01804 0.15438733 0.1796726 0.0057693797 0.27772 -395.01804 0 1023700 -395.01804 -395.01804 0.0020638057 0.0034065542 0.0017405786 0.0010442842 -395.01804 0 1023800 -395.01804 -395.01804 0.0017109885 0.00027030343 0.0025363131 0.0023263491 -395.01804 0 1023900 -395.01804 -395.01804 2.9634059e-08 -3.0964157e-07 -3.9948263e-07 7.9802638e-07 -395.01804 0 1024000 -395.01804 -395.01804 -1.2479289e-08 -1.282514e-08 -6.5429376e-09 -1.806979e-08 -395.01804 0 1024014 -395.01804 -395.01804 -3.0856471e-09 3.9794486e-10 -6.5078833e-09 -3.1470029e-09 -395.01804 0 Loop time of 1.2255 on 1 procs for 849 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01444686 -395.018039561 -395.018039561 Force two-norm initial, final = 0.664235 1.00654e-11 Force max component initial, final = 0.594378 7.82101e-12 Final line search alpha, max atom move = 1 7.82101e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 87.02 Neigh | 0.033721 | 0.033721 | 0.033721 | 0.0 | 2.75 Comm | 0.027367 | 0.027367 | 0.027367 | 0.0 | 2.23 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.14 Other | | 0.09604 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 1024014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024014 -395.10319 -395.10319 -147.31791 193.66999 -121.58327 -514.04044 -395.10319 0 1024100 -395.10732 -395.10732 -10.355781 -0.41789085 -18.003629 -12.645824 -395.10732 0 1024200 -395.10736 -395.10736 -0.03048269 0.12739359 -0.040769073 -0.17807259 -395.10736 0 1024300 -395.10736 -395.10736 -0.24239451 -0.33645772 -0.15859344 -0.23213235 -395.10736 0 1024400 -395.10736 -395.10736 0.0099713277 0.0082804297 0.011805428 0.0098281254 -395.10736 0 1024500 -395.10736 -395.10736 -3.8030397e-05 -8.3753412e-05 -5.2069697e-05 2.1731919e-05 -395.10736 0 1024600 -395.10736 -395.10736 8.5730165e-08 -4.1874004e-07 1.0428405e-06 -3.6690999e-07 -395.10736 0 1024700 -395.10736 -395.10736 5.9700388e-11 2.6763719e-09 3.4181095e-09 -5.9153803e-09 -395.10736 0 1024800 -395.10736 -395.10736 -4.8160933e-09 -2.2312451e-09 -5.9226646e-09 -6.2943703e-09 -395.10736 0 1024891 -395.10736 -395.10736 2.8619845e-09 2.8788523e-09 3.1351023e-09 2.5719988e-09 -395.10736 0 Loop time of 1.13231 on 1 procs for 877 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103187107 -395.107362203 -395.107362203 Force two-norm initial, final = 0.697889 6.07835e-12 Force max component initial, final = 0.617696 3.76686e-12 Final line search alpha, max atom move = 1 3.76686e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98529 | 0.98529 | 0.98529 | 0.0 | 87.02 Neigh | 0.038542 | 0.038542 | 0.038542 | 0.0 | 3.40 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.45 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.08 Other | | 0.07965 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 77 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 : 1024891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024891 -395.19383 -395.19383 -254.47507 -1.1425958 -144.7428 -617.53982 -395.19383 0 1024900 -395.19802 -395.19802 41.598052 52.773838 40.399884 31.620433 -395.19802 0 1025000 -395.19966 -395.19966 -19.254919 -1.2567332 -7.7259668 -48.782058 -395.19966 0 1025100 -395.19971 -395.19971 -2.5651715 -2.3820664 -3.7032115 -1.6102366 -395.19971 0 1025200 -395.19971 -395.19971 0.47864044 0.22731303 0.93891918 0.26968912 -395.19971 0 1025300 -395.19971 -395.19971 0.028735343 -0.035281765 -0.037785704 0.1592735 -395.19971 0 1025400 -395.19971 -395.19971 -0.0050562004 -0.011234366 -0.0039018435 -3.2391978e-05 -395.19971 0 1025500 -395.19971 -395.19971 -4.0296476e-05 -0.0001204084 -9.267653e-05 9.2195503e-05 -395.19971 0 1025600 -395.19971 -395.19971 -1.3348756e-06 -1.346007e-06 -1.3571621e-06 -1.3014577e-06 -395.19971 0 1025700 -395.19971 -395.19971 8.0361478e-09 7.9107385e-09 8.9934005e-09 7.2043043e-09 -395.19971 0 1025800 -395.19971 -395.19971 -4.2847608e-10 -2.8342138e-09 -1.2437134e-09 2.7924989e-09 -395.19971 0 1025801 -395.19971 -395.19971 1.3281917e-09 1.4831499e-09 1.6384276e-09 8.6299748e-10 -395.19971 0 Loop time of 1.99181 on 1 procs for 910 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193828601 -395.199709549 -395.199709549 Force two-norm initial, final = 0.790056 3.73039e-12 Force max component initial, final = 0.741888 1.96768e-12 Final line search alpha, max atom move = 1 1.96768e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 85.80 Neigh | 0.055804 | 0.055804 | 0.055804 | 0.0 | 2.80 Comm | 0.087721 | 0.087721 | 0.087721 | 0.0 | 4.40 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.05 Other | | 0.1382 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24001 ave 24001 max 24001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24001 Ave neighs/atom = 206.905 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 : 1025801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025801 -395.28644 -395.28644 -332.85039 -224.17846 -137.0557 -637.31702 -395.28644 0 1025900 -395.2919 -395.2919 -2.3945263 -2.369976 -1.8229698 -2.990633 -395.2919 0 1026000 -395.29192 -395.29192 -0.5517372 -3.1642776 -0.66648937 2.1755553 -395.29192 0 1026100 -395.29192 -395.29192 -0.11809205 0.20586585 -0.2111413 -0.3490007 -395.29192 0 1026200 -395.29192 -395.29192 -0.0057896472 -0.21839117 0.042305776 0.15871645 -395.29192 0 1026300 -395.29192 -395.29192 -0.16076835 -0.18377744 -0.15103309 -0.14749451 -395.29192 0 1026400 -395.29192 -395.29192 -0.0040183169 0.04613736 -0.051487946 -0.0067043646 -395.29192 0 1026500 -395.29192 -395.29192 0.0036283151 0.056130919 0.09016133 -0.1354073 -395.29192 0 1026561 -395.29192 -395.29192 -0.008018001 -0.042854094 -0.0016912129 0.020491304 -395.29192 0 Loop time of 1.12644 on 1 procs for 760 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.28644483 -395.291924476 -395.291924476 Force two-norm initial, final = 0.854948 7.02594e-05 Force max component initial, final = 0.765363 5.14425e-05 Final line search alpha, max atom move = 1 5.14425e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92431 | 0.92431 | 0.92431 | 0.0 | 82.06 Neigh | 0.062575 | 0.062575 | 0.062575 | 0.0 | 5.56 Comm | 0.037876 | 0.037876 | 0.037876 | 0.0 | 3.36 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.1006 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 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 : 1026561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026561 -395.36989 -395.36989 -355.3437 -396.75725 -103.41436 -565.85949 -395.36989 0 1026600 -395.37355 -395.37355 -1.9862219 1.2059989 3.5906634 -10.755328 -395.37355 0 1026700 -395.37376 -395.37376 -0.17381519 -1.140982 -0.26921833 0.88875476 -395.37376 0 1026800 -395.37377 -395.37377 1.049361 1.8100006 -1.0640262 2.4021085 -395.37377 0 1026900 -395.37377 -395.37377 -0.31005653 -0.31468678 -0.26305168 -0.35243113 -395.37377 0 1027000 -395.37377 -395.37377 -0.02261772 -0.014351791 -0.02179691 -0.031704458 -395.37377 0 1027100 -395.37377 -395.37377 -4.4315611e-05 1.5408702e-05 -0.0001381786 -1.017694e-05 -395.37377 0 1027200 -395.37377 -395.37377 -7.6270433e-06 2.1836088e-05 -4.2139724e-05 -2.5774934e-06 -395.37377 0 1027300 -395.37377 -395.37377 -8.8293633e-09 -8.3138158e-08 -2.1838293e-08 7.8488362e-08 -395.37377 0 1027400 -395.37377 -395.37377 1.051209e-08 1.2494646e-08 1.7658302e-09 1.7275795e-08 -395.37377 0 1027447 -395.37377 -395.37377 1.136932e-09 1.6953388e-09 1.2351237e-09 4.8033354e-10 -395.37377 0 Loop time of 1.57568 on 1 procs for 886 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.369887815 -395.373772436 -395.373772436 Force two-norm initial, final = 0.85906 3.63946e-12 Force max component initial, final = 0.679268 2.03475e-12 Final line search alpha, max atom move = 1 2.03475e-12 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 87.92 Neigh | 0.045129 | 0.045129 | 0.045129 | 0.0 | 2.86 Comm | 0.032759 | 0.032759 | 0.032759 | 0.0 | 2.08 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1112 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 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 : 1027447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027447 -395.43335 -395.43335 -342.87636 -474.04005 -76.145924 -478.44309 -395.43335 0 1027500 -395.43603 -395.43603 -73.429339 -73.385415 -41.615332 -105.28727 -395.43603 0 1027600 -395.43611 -395.43611 -0.36616036 -0.67848241 -0.61309229 0.19309361 -395.43611 0 1027700 -395.43612 -395.43612 1.2886736 1.2975325 1.1070119 1.4614765 -395.43612 0 1027800 -395.43612 -395.43612 0.03062602 0.16957619 -0.084111023 0.0064128907 -395.43612 0 1027900 -395.43612 -395.43612 -0.0012522682 -0.00069063708 -0.0023941448 -0.00067202283 -395.43612 0 1028000 -395.43612 -395.43612 4.5558064e-05 5.0424904e-05 0.00012160172 -3.535243e-05 -395.43612 0 1028100 -395.43612 -395.43612 1.4600013e-06 4.6431788e-06 -7.3182901e-06 7.0551151e-06 -395.43612 0 1028200 -395.43612 -395.43612 -4.7392868e-09 3.3108987e-09 1.3102721e-08 -3.063148e-08 -395.43612 0 1028300 -395.43612 -395.43612 -3.0033006e-08 -3.7399767e-08 -1.9900449e-08 -3.2798801e-08 -395.43612 0 1028350 -395.43612 -395.43612 6.0687771e-10 3.0867262e-09 2.9061947e-09 -4.1722877e-09 -395.43612 0 Loop time of 1.0752 on 1 procs for 903 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.433353624 -395.436115415 -395.436115415 Force two-norm initial, final = 0.827321 7.28299e-12 Force max component initial, final = 0.574096 5.00591e-12 Final line search alpha, max atom move = 1 5.00591e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9051 | 0.9051 | 0.9051 | 0.0 | 84.18 Neigh | 0.055749 | 0.055749 | 0.055749 | 0.0 | 5.18 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 2.72 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.08 Other | | 0.08407 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 71 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 : 1028350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028350 -395.47361 -395.47361 -256.14198 -389.36792 -38.557673 -340.50036 -395.47361 0 1028400 -395.47493 -395.47493 7.7366836 6.2004455 -17.163291 34.172896 -395.47493 0 1028500 -395.47502 -395.47502 -0.86491715 -0.97783673 -2.3698258 0.7529111 -395.47502 0 1028600 -395.47503 -395.47503 -0.8817978 -1.3656373 -0.11053478 -1.1692213 -395.47503 0 1028700 -395.47503 -395.47503 0.017824987 0.016670698 0.033008149 0.0037961133 -395.47503 0 1028800 -395.47503 -395.47503 -0.0018100364 -0.001715082 -0.0021713762 -0.001543651 -395.47503 0 1028900 -395.47503 -395.47503 -5.7118269e-05 -6.4451806e-05 -6.987803e-05 -3.7024972e-05 -395.47503 0 1029000 -395.47503 -395.47503 -4.1698247e-09 -2.4642581e-08 2.3870425e-08 -1.1737318e-08 -395.47503 0 1029100 -395.47503 -395.47503 -2.3462296e-09 -2.6211095e-09 9.526671e-09 -1.394425e-08 -395.47503 0 1029167 -395.47503 -395.47503 -1.3097927e-09 2.3542989e-09 -3.444297e-09 -2.8393799e-09 -395.47503 0 Loop time of 1.1582 on 1 procs for 817 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.473611295 -395.475029808 -395.475029808 Force two-norm initial, final = 0.630504 6.95044e-12 Force max component initial, final = 0.467021 4.12888e-12 Final line search alpha, max atom move = 1 4.12888e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 86.46 Neigh | 0.052766 | 0.052766 | 0.052766 | 0.0 | 4.56 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.08 Other | | 0.0755 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029167 -395.49084 -395.49084 -114.51504 -213.26886 16.429347 -146.7056 -395.49084 0 1029200 -395.49112 -395.49112 -18.513329 -4.6437271 -22.031029 -28.865231 -395.49112 0 1029300 -395.49114 -395.49114 -0.78885917 -0.056954388 -1.270251 -1.0393721 -395.49114 0 1029400 -395.49114 -395.49114 0.14927937 2.0497891 0.45479827 -2.0567492 -395.49114 0 1029500 -395.49114 -395.49114 0.00052989122 0.022775764 -0.030306462 0.0091203722 -395.49114 0 1029600 -395.49114 -395.49114 0.00024886169 0.0004108931 0.00029344727 4.2244697e-05 -395.49114 0 1029700 -395.49114 -395.49114 2.0515366e-07 -1.567736e-07 7.4877436e-07 2.3460232e-08 -395.49114 0 1029800 -395.49114 -395.49114 -1.734418e-09 2.0330817e-09 -3.0827976e-09 -4.1535382e-09 -395.49114 0 1029900 -395.49114 -395.49114 4.5215071e-09 9.4428739e-09 -3.6904476e-09 7.8120949e-09 -395.49114 0 1029937 -395.49114 -395.49114 -1.9166083e-09 -9.3673779e-10 -2.1603782e-09 -2.652709e-09 -395.49114 0 Loop time of 1.72119 on 1 procs for 770 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.490840655 -395.49114364 -395.49114364 Force two-norm initial, final = 0.314006 4.80281e-12 Force max component initial, final = 0.25572 3.18057e-12 Final line search alpha, max atom move = 1 3.18057e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4492 | 1.4492 | 1.4492 | 0.0 | 84.20 Neigh | 0.040836 | 0.040836 | 0.040836 | 0.0 | 2.37 Comm | 0.089207 | 0.089207 | 0.089207 | 0.0 | 5.18 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1408 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 46 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 : 1029937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029937 -395.48595 -395.48595 44.709513 -15.242149 86.650086 62.720602 -395.48595 0 1030000 -395.48604 -395.48604 -0.93906361 -0.13182186 -1.4858959 -1.199473 -395.48604 0 1030100 -395.48604 -395.48604 1.023462 1.2128984 -0.033683938 1.8911715 -395.48604 0 1030200 -395.48604 -395.48604 0.72051105 -0.00026323622 1.8408212 0.32097521 -395.48604 0 1030300 -395.48605 -395.48605 -0.30807803 -0.080733377 -0.64429455 -0.19920617 -395.48605 0 1030400 -395.48605 -395.48605 -0.32267038 -0.67296941 0.3644956 -0.65953734 -395.48605 0 1030500 -395.48605 -395.48605 -0.2929862 -0.32741227 -0.34036035 -0.21118597 -395.48605 0 1030600 -395.48605 -395.48605 -0.20539519 -0.22343635 -0.40898274 0.016233531 -395.48605 0 1030700 -395.48605 -395.48605 -0.72569963 -1.4731341 -0.50986659 -0.19409819 -395.48605 0 1030800 -395.48605 -395.48605 -0.00087335113 -0.0020069304 -0.0028260556 0.0022129325 -395.48605 0 1030834 -395.48605 -395.48605 -0.0001555805 -0.00037855822 -0.00025809693 0.00016991364 -395.48605 0 Loop time of 1.97755 on 1 procs for 897 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.4859526 -395.486046784 -395.486046784 Force two-norm initial, final = 0.131855 1.09886e-06 Force max component initial, final = 0.103882 4.53904e-07 Final line search alpha, max atom move = 1 4.53904e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 86.87 Neigh | 0.012355 | 0.012355 | 0.012355 | 0.0 | 0.62 Comm | 0.060982 | 0.060982 | 0.060982 | 0.0 | 3.08 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.05 Other | | 0.1849 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 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 : 1030834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030834 -395.45996 -395.45996 170.11564 129.22217 162.77842 218.34633 -395.45996 0 1030900 -395.4604 -395.4604 15.831612 17.467286 10.894821 19.13273 -395.4604 0 1031000 -395.46041 -395.46041 -0.43567944 -0.62619348 -0.68266756 0.0018227315 -395.46041 0 1031100 -395.46041 -395.46041 -0.12643968 -0.12405842 -0.12467238 -0.13058824 -395.46041 0 1031200 -395.46041 -395.46041 -8.7187443e-05 0.00066555907 0.00039263156 -0.001319753 -395.46041 0 1031225 -395.46041 -395.46041 -0.00091492282 -0.0023192506 0.0036948928 -0.0041204107 -395.46041 0 Loop time of 0.674404 on 1 procs for 391 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.459963512 -395.460409286 -395.460409286 Force two-norm initial, final = 0.365835 7.23426e-06 Force max component initial, final = 0.261784 4.9405e-06 Final line search alpha, max atom move = 1 4.9405e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56318 | 0.56318 | 0.56318 | 0.0 | 83.51 Neigh | 0.024902 | 0.024902 | 0.024902 | 0.0 | 3.69 Comm | 0.014975 | 0.014975 | 0.014975 | 0.0 | 2.22 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.07083 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 46 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 : 1031225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031225 -395.4139 -395.4139 238.13367 182.50206 227.49105 304.40789 -395.4139 0 1031300 -395.41471 -395.41471 -3.228084 -9.6549392 -1.67677 1.6474574 -395.41471 0 1031400 -395.41471 -395.41471 0.40701531 1.1567263 0.059027468 0.0052921765 -395.41471 0 1031500 -395.41471 -395.41471 0.21711603 0.59660501 0.056876546 -0.0021334539 -395.41471 0 1031600 -395.41471 -395.41471 0.18443156 -0.35996888 0.63842137 0.2748422 -395.41471 0 1031700 -395.41471 -395.41471 0.084893653 0.02805161 0.13399191 0.092637437 -395.41471 0 1031722 -395.41471 -395.41471 0.052571643 0.053908135 0.077594724 0.026212069 -395.41471 0 Loop time of 0.804102 on 1 procs for 497 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.413904217 -395.414712742 -395.414712742 Force two-norm initial, final = 0.511262 0.000118027 Force max component initial, final = 0.365041 9.30683e-05 Final line search alpha, max atom move = 1 9.30683e-05 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69899 | 0.69899 | 0.69899 | 0.0 | 86.93 Neigh | 0.038699 | 0.038699 | 0.038699 | 0.0 | 4.81 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 2.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.07 Other | | 0.04806 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1031722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031722 -395.35185 -395.35185 278.92802 193.28615 259.98106 383.51685 -395.35185 0 1031800 -395.35328 -395.35328 20.606323 7.1773522 8.262681 46.378935 -395.35328 0 1031900 -395.35332 -395.35332 0.010190493 0.047458741 -0.031496707 0.014609446 -395.35332 0 1032000 -395.35332 -395.35332 -0.010293419 0.031687267 -0.032176946 -0.030390578 -395.35332 0 1032100 -395.35332 -395.35332 -0.099690287 -0.07997015 -0.1249324 -0.094168312 -395.35332 0 1032200 -395.35332 -395.35332 -0.00040830344 -0.0064816786 0.0061032499 -0.00084648158 -395.35332 0 1032300 -395.35332 -395.35332 -9.9168529e-05 0.0004489767 -0.0006569328 -8.9549494e-05 -395.35332 0 1032400 -395.35332 -395.35332 -5.0266581e-05 -9.8907557e-05 -2.4382785e-06 -4.9453908e-05 -395.35332 0 1032460 -395.35332 -395.35332 -2.5287695e-07 3.3142903e-07 -2.5643582e-07 -8.3362407e-07 -395.35332 0 Loop time of 1.42839 on 1 procs for 738 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.351846048 -395.353316467 -395.353316467 Force two-norm initial, final = 0.61077 2.35934e-09 Force max component initial, final = 0.460039 1.00006e-09 Final line search alpha, max atom move = 1 1.00006e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 79.25 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 7.91 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1538 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032460 -395.28518 -395.28518 310.80278 213.83942 261.67485 456.89408 -395.28518 0 1032500 -395.28741 -395.28741 -17.354697 -33.806014 -12.02257 -6.2355077 -395.28741 0 1032600 -395.28762 -395.28762 -1.3915914 -1.5264111 6.3321783 -8.9805413 -395.28762 0 1032700 -395.28763 -395.28763 -1.3935857 -2.9333404 -0.39929078 -0.84812586 -395.28763 0 1032800 -395.28763 -395.28763 -1.1244679 -2.2438785 -0.51275758 -0.61676769 -395.28763 0 1032900 -395.28763 -395.28763 -0.3890447 -0.48838665 0.056969947 -0.73571741 -395.28763 0 1033000 -395.28763 -395.28763 -0.31397804 -0.57069344 -0.20075498 -0.17048571 -395.28763 0 1033100 -395.28763 -395.28763 -0.039105148 -0.10710257 -0.021405998 0.011193126 -395.28763 0 1033200 -395.28763 -395.28763 0.0044006538 -0.018985604 -0.0028059797 0.034993545 -395.28763 0 1033300 -395.28763 -395.28763 0.00086685909 0.00059931729 0.0012825953 0.00071866465 -395.28763 0 1033400 -395.28763 -395.28763 -1.0659119e-05 -8.4300543e-06 -8.7854059e-06 -1.4761896e-05 -395.28763 0 1033500 -395.28763 -395.28763 -4.3335435e-08 -1.0909663e-07 -1.8524077e-07 1.643311e-07 -395.28763 0 1033589 -395.28763 -395.28763 2.3589986e-08 1.0396435e-07 -1.6516067e-07 1.3196627e-07 -395.28763 0 Loop time of 1.61896 on 1 procs for 1129 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285179803 -395.287627422 -395.287627422 Force two-norm initial, final = 0.694142 2.85925e-10 Force max component initial, final = 0.54825 1.98264e-10 Final line search alpha, max atom move = 1 1.98264e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 85.32 Neigh | 0.061364 | 0.061364 | 0.061364 | 0.0 | 3.79 Comm | 0.040213 | 0.040213 | 0.040213 | 0.0 | 2.48 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.08 Other | | 0.1346 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 107 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033589 -395.22491 -395.22491 238.42843 131.54595 227.33173 356.40761 -395.22491 0 1033600 -395.22605 -395.22605 157.04279 161.2619 127.53757 182.32889 -395.22605 0 1033700 -395.22641 -395.22641 0.15001305 2.3245212 11.835907 -13.710389 -395.22641 0 1033800 -395.22642 -395.22642 -0.34326832 -0.46314218 -1.5428856 0.97622281 -395.22642 0 1033900 -395.22642 -395.22642 -0.03298008 0.076806242 -0.54212962 0.36638314 -395.22642 0 1034000 -395.22642 -395.22642 0.058171298 0.073903497 0.10883364 -0.0082232423 -395.22642 0 1034100 -395.22642 -395.22642 -0.015590418 -0.0077686539 -0.018932959 -0.020069642 -395.22642 0 1034200 -395.22642 -395.22642 -0.00032105669 2.7932401e-05 -0.0029741095 0.001983007 -395.22642 0 1034289 -395.22642 -395.22642 -0.0018222127 -0.0014919697 -0.00196982 -0.0020048486 -395.22642 0 Loop time of 1.09201 on 1 procs for 700 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224905182 -395.226424648 -395.226424648 Force two-norm initial, final = 0.54059 4.09986e-06 Force max component initial, final = 0.427855 2.40697e-06 Final line search alpha, max atom move = 1 2.40697e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91805 | 0.91805 | 0.91805 | 0.0 | 84.07 Neigh | 0.035246 | 0.035246 | 0.035246 | 0.0 | 3.23 Comm | 0.042186 | 0.042186 | 0.042186 | 0.0 | 3.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.09556 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 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 : 1034289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034289 -395.17288 -395.17288 152.05142 46.356419 165.78511 244.01273 -395.17288 0 1034300 -395.17337 -395.17337 -115.739 -62.238246 -199.97904 -84.999728 -395.17337 0 1034400 -395.17356 -395.17356 -28.06876 -37.293769 -12.753994 -34.158516 -395.17356 0 1034500 -395.17357 -395.17357 0.038235435 0.014908251 0.016459002 0.08333905 -395.17357 0 1034600 -395.17357 -395.17357 0.1034836 0.10140555 0.063142226 0.14590303 -395.17357 0 1034700 -395.17357 -395.17357 0.0003683686 -0.0083027981 0.0033154536 0.0060924503 -395.17357 0 1034800 -395.17357 -395.17357 7.951296e-06 -2.557984e-06 2.8143872e-05 -1.7319998e-06 -395.17357 0 1034857 -395.17357 -395.17357 -5.8049037e-08 1.0710675e-07 8.1212417e-09 -2.8937511e-07 -395.17357 0 Loop time of 0.984011 on 1 procs for 568 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172875103 -395.173565084 -395.173565084 Force two-norm initial, final = 0.363814 1.16361e-09 Force max component initial, final = 0.293032 3.47522e-10 Final line search alpha, max atom move = 1 3.47522e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85152 | 0.85152 | 0.85152 | 0.0 | 86.54 Neigh | 0.019239 | 0.019239 | 0.019239 | 0.0 | 1.96 Comm | 0.036717 | 0.036717 | 0.036717 | 0.0 | 3.73 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.06 Other | | 0.07581 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034857 -395.13402 -395.13402 85.477527 2.769322 86.550485 167.11277 -395.13402 0 1034900 -395.13428 -395.13428 -7.5834708 -7.0962616 -7.675175 -7.9789757 -395.13428 0 1035000 -395.1343 -395.1343 0.13139311 -0.32770437 0.77366506 -0.051781372 -395.1343 0 1035100 -395.1343 -395.1343 0.54430743 0.77685031 0.47042766 0.3856443 -395.1343 0 1035200 -395.1343 -395.1343 0.046118754 -0.095937851 0.10388765 0.13040646 -395.1343 0 1035300 -395.1343 -395.1343 0.075957391 0.040043373 0.10208075 0.085748048 -395.1343 0 1035400 -395.1343 -395.1343 0.033583424 0.06760458 0.0038466618 0.02929903 -395.1343 0 1035500 -395.1343 -395.1343 0.00025220147 1.2030525e-05 0.00038949982 0.00035507406 -395.1343 0 1035600 -395.1343 -395.1343 0.0001153446 0.00024213666 -0.00014154749 0.00024544464 -395.1343 0 1035700 -395.1343 -395.1343 2.7824216e-08 9.7426381e-08 2.6400984e-07 -2.7796357e-07 -395.1343 0 1035760 -395.1343 -395.1343 -5.9706367e-10 -3.3323649e-09 2.3830967e-09 -8.4192284e-10 -395.1343 0 Loop time of 1.44006 on 1 procs for 903 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134015262 -395.134303261 -395.134303261 Force two-norm initial, final = 0.228765 7.2504e-12 Force max component initial, final = 0.200733 4.00355e-12 Final line search alpha, max atom move = 1 4.00355e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 87.07 Neigh | 0.052477 | 0.052477 | 0.052477 | 0.0 | 3.64 Comm | 0.031905 | 0.031905 | 0.031905 | 0.0 | 2.22 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.08 Other | | 0.1005 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 46 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 : 1035760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035760 -395.11259 -395.11259 24.449474 -22.303372 -2.7654149 98.41721 -395.11259 0 1035800 -395.11265 -395.11265 4.7709037 6.8480536 2.0773701 5.3872874 -395.11265 0 1035900 -395.11266 -395.11266 0.12506467 0.016445819 0.20991054 0.14883765 -395.11266 0 1036000 -395.11266 -395.11266 0.0091846902 0.022954264 0.0098041545 -0.0052043479 -395.11266 0 1036100 -395.11266 -395.11266 -0.0075978981 -0.087152377 0.043225981 0.021132702 -395.11266 0 1036200 -395.11266 -395.11266 -0.00093808785 -0.00085961574 -0.0010112929 -0.00094335488 -395.11266 0 1036234 -395.11266 -395.11266 -2.580371e-05 8.7966065e-06 -8.2550942e-05 -3.6567943e-06 -395.11266 0 Loop time of 0.789873 on 1 procs for 474 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112587376 -395.112658857 -395.112658857 Force two-norm initial, final = 0.122057 2.54201e-07 Force max component initial, final = 0.118235 9.91827e-08 Final line search alpha, max atom move = 1 9.91827e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69634 | 0.69634 | 0.69634 | 0.0 | 88.16 Neigh | 0.017393 | 0.017393 | 0.017393 | 0.0 | 2.20 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 2.80 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.05328 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 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 : 1036234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036234 -395.10956 -395.10956 -40.6097 -51.229758 -94.291058 23.691716 -395.10956 0 1036300 -395.10962 -395.10962 0.57278817 -0.30103096 1.340939 0.67845649 -395.10962 0 1036400 -395.10962 -395.10962 1.0393341 1.293588 0.7290138 1.0954006 -395.10962 0 1036500 -395.10962 -395.10962 0.53014475 0.68206672 0.45632203 0.45204549 -395.10962 0 1036600 -395.10962 -395.10962 -0.015668617 -0.037713545 -0.007771072 -0.001521233 -395.10962 0 1036700 -395.10962 -395.10962 0.0032544695 0.049602068 -0.040604557 0.00076589791 -395.10962 0 1036800 -395.10962 -395.10962 3.5974952e-05 -1.2310229e-06 4.9851676e-05 5.9304204e-05 -395.10962 0 1036900 -395.10962 -395.10962 1.3531105e-05 1.0764137e-05 1.3981239e-05 1.5847939e-05 -395.10962 0 1037000 -395.10962 -395.10962 8.2442097e-09 4.4029793e-09 6.91573e-09 1.341392e-08 -395.10962 0 1037100 -395.10962 -395.10962 -1.2672329e-09 -1.4060008e-09 -3.2105393e-10 -2.0746439e-09 -395.10962 0 1037101 -395.10962 -395.10962 8.4503049e-11 -3.0342288e-10 -4.4035732e-10 9.9728935e-10 -395.10962 0 Loop time of 1.24626 on 1 procs for 867 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109563573 -395.109622196 -395.109622196 Force two-norm initial, final = 0.134062 2.12267e-12 Force max component initial, final = 0.113284 1.198e-12 Final line search alpha, max atom move = 1 1.198e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 83.95 Neigh | 0.0049751 | 0.0049751 | 0.0049751 | 0.0 | 0.40 Comm | 0.050741 | 0.050741 | 0.050741 | 0.0 | 4.07 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.07 Other | | 0.1432 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 1037101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037101 -395.1227 -395.1227 -116.11494 -102.40355 -177.52244 -68.418826 -395.1227 0 1037200 -395.12303 -395.12303 -0.33582429 1.1353945 -0.2044241 -1.9384433 -395.12303 0 1037300 -395.12303 -395.12303 -0.036150747 -0.42193926 -0.57614793 0.88963495 -395.12303 0 1037400 -395.12303 -395.12303 0.3279573 0.48094728 -0.31801122 0.82093583 -395.12303 0 1037500 -395.12303 -395.12303 -0.098648573 -0.15172877 -0.092092509 -0.052124437 -395.12303 0 1037600 -395.12303 -395.12303 -0.064372288 -0.088173112 0.102403 -0.20734675 -395.12303 0 1037700 -395.12303 -395.12303 -0.0025018311 -0.024165373 -0.027476079 0.044135958 -395.12303 0 1037800 -395.12303 -395.12303 -7.474135e-05 0.00046363521 -0.0012298595 0.00054200019 -395.12303 0 1037853 -395.12303 -395.12303 0.00023815029 0.00023509056 0.00022253955 0.00025682075 -395.12303 0 Loop time of 1.05525 on 1 procs for 752 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122702642 -395.123028642 -395.123028642 Force two-norm initial, final = 0.264485 6.44106e-07 Force max component initial, final = 0.213266 3.0847e-07 Final line search alpha, max atom move = 1 3.0847e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91042 | 0.91042 | 0.91042 | 0.0 | 86.27 Neigh | 0.03172 | 0.03172 | 0.03172 | 0.0 | 3.01 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 2.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.08 Other | | 0.08525 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 1037853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037853 -395.148 -395.148 -202.48942 -182.16234 -239.42573 -185.88019 -395.148 0 1037900 -395.14895 -395.14895 7.3523985 26.969275 13.895778 -18.807857 -395.14895 0 1038000 -395.14902 -395.14902 -0.028336224 -0.092851558 0.23977127 -0.23192839 -395.14902 0 1038100 -395.14902 -395.14902 -0.051280352 0.86003175 -0.17104402 -0.84282878 -395.14902 0 1038200 -395.14902 -395.14902 0.080409409 -0.042456687 0.1446414 0.13904351 -395.14902 0 1038300 -395.14902 -395.14902 0.016630779 0.013493072 0.0081756631 0.028223601 -395.14902 0 1038400 -395.14902 -395.14902 0.0020656734 0.0035509989 -0.0026227918 0.0052688133 -395.14902 0 1038500 -395.14902 -395.14902 0.0070759924 -0.029085662 0.023180748 0.027132891 -395.14902 0 1038600 -395.14902 -395.14902 -0.0026076554 -0.0028289145 -0.0021678046 -0.0028262469 -395.14902 0 1038700 -395.14902 -395.14902 4.1586723e-06 5.5120545e-06 3.3504615e-06 3.6135008e-06 -395.14902 0 1038800 -395.14902 -395.14902 -2.050546e-08 -1.2775175e-07 -8.0047989e-08 1.4628336e-07 -395.14902 0 1038860 -395.14902 -395.14902 -6.8082297e-09 -4.9786078e-09 -5.5772125e-09 -9.8688688e-09 -395.14902 0 Loop time of 1.78934 on 1 procs for 1007 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147995745 -395.149023937 -395.149023937 Force two-norm initial, final = 0.433082 1.66104e-11 Force max component initial, final = 0.287576 1.18508e-11 Final line search alpha, max atom move = 1 1.18508e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5443 | 1.5443 | 1.5443 | 0.0 | 86.31 Neigh | 0.053798 | 0.053798 | 0.053798 | 0.0 | 3.01 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 2.55 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1442 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038860 -395.1827 -395.1827 -278.99472 -260.68013 -265.33102 -310.97301 -395.1827 0 1038900 -395.18458 -395.18458 22.30093 23.673478 20.849162 22.380151 -395.18458 0 1039000 -395.18475 -395.18475 0.26852029 -0.19913969 0.91282251 0.091878065 -395.18475 0 1039100 -395.18475 -395.18475 0.080217755 0.079585247 0.08844354 0.072624478 -395.18475 0 1039200 -395.18475 -395.18475 0.022271017 0.021210069 0.019176719 0.026426262 -395.18475 0 1039300 -395.18475 -395.18475 -0.0032618144 -0.0027890175 -0.0039467707 -0.003049655 -395.18475 0 1039400 -395.18475 -395.18475 4.3597836e-05 4.6921871e-05 5.3170853e-05 3.0700784e-05 -395.18475 0 1039500 -395.18475 -395.18475 6.3636093e-11 5.6039288e-09 5.1463609e-09 -1.0559381e-08 -395.18475 0 1039587 -395.18475 -395.18475 3.154865e-09 3.1282292e-09 -3.7795005e-10 6.714316e-09 -395.18475 0 Loop time of 0.94404 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 = -395.182695241 -395.184750304 -395.184750304 Force two-norm initial, final = 0.594301 1.0019e-11 Force max component initial, final = 0.373383 8.06e-12 Final line search alpha, max atom move = 1 8.06e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80347 | 0.80347 | 0.80347 | 0.0 | 85.11 Neigh | 0.0326 | 0.0326 | 0.0326 | 0.0 | 3.45 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.09 Other | | 0.08025 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 61 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 : 1039587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039587 -395.22163 -395.22163 -238.81274 -201.99653 -255.99693 -258.44476 -395.22163 0 1039600 -395.22252 -395.22252 -29.766947 33.9803 -153.55404 30.272902 -395.22252 0 1039700 -395.22277 -395.22277 -2.2047087 0.59525238 0.89144518 -8.1008237 -395.22277 0 1039800 -395.22279 -395.22279 1.5859739 0.97006557 3.2107658 0.57709025 -395.22279 0 1039900 -395.22279 -395.22279 0.19996278 0.48237876 0.11933712 -0.0018275399 -395.22279 0 1040000 -395.22279 -395.22279 0.0060285335 0.019433309 -0.030553304 0.029205596 -395.22279 0 1040100 -395.22279 -395.22279 2.3847992e-05 -5.6688408e-05 0.00026952046 -0.00014128808 -395.22279 0 1040200 -395.22279 -395.22279 -1.188108e-07 -4.7103144e-07 3.141066e-08 8.3188376e-08 -395.22279 0 1040300 -395.22279 -395.22279 1.5996827e-08 6.3829577e-09 1.1526468e-07 -7.365716e-08 -395.22279 0 1040400 -395.22279 -395.22279 5.9832108e-09 6.8297423e-09 -1.1894963e-08 2.3014853e-08 -395.22279 0 1040443 -395.22279 -395.22279 -8.8485929e-09 -1.0640599e-08 -9.7216795e-09 -6.1834999e-09 -395.22279 0 Loop time of 1.45106 on 1 procs for 856 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.221628859 -395.222793393 -395.222793393 Force two-norm initial, final = 0.508322 1.90657e-11 Force max component initial, final = 0.310172 1.27668e-11 Final line search alpha, max atom move = 1 1.27668e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 84.20 Neigh | 0.064933 | 0.064933 | 0.064933 | 0.0 | 4.47 Comm | 0.030912 | 0.030912 | 0.030912 | 0.0 | 2.13 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1323 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040443 -395.25164 -395.25164 -171.48373 -127.12701 -221.04248 -166.28169 -395.25164 0 1040500 -395.25207 -395.25207 13.967604 24.359997 15.095537 2.4472777 -395.25207 0 1040600 -395.25208 -395.25208 -0.10457358 0.44170181 -0.75227342 -0.0031491205 -395.25208 0 1040700 -395.25208 -395.25208 0.015990024 0.021459204 0.020830485 0.0056803829 -395.25208 0 1040800 -395.25208 -395.25208 -0.00043215967 0.0024086552 -0.00027332991 -0.0034318043 -395.25208 0 1040900 -395.25208 -395.25208 8.5381962e-07 1.0051661e-07 2.3576955e-07 2.2251727e-06 -395.25208 0 1041000 -395.25208 -395.25208 8.7969615e-09 4.9267061e-09 -1.5582922e-08 3.70471e-08 -395.25208 0 1041008 -395.25208 -395.25208 -4.6814384e-08 -3.687367e-08 -3.9116957e-08 -6.4452526e-08 -395.25208 0 Loop time of 0.800069 on 1 procs for 565 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251637695 -395.252083694 -395.252083694 Force two-norm initial, final = 0.369801 1.00887e-10 Force max component initial, final = 0.265192 7.7313e-11 Final line search alpha, max atom move = 1 7.7313e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66987 | 0.66987 | 0.66987 | 0.0 | 83.73 Neigh | 0.016716 | 0.016716 | 0.016716 | 0.0 | 2.09 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 5.53 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.08 Other | | 0.06842 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041008 -395.26783 -395.26783 -105.95285 -47.775235 -162.94497 -107.13833 -395.26783 0 1041100 -395.26802 -395.26802 -2.192104 -3.0617728 -2.7739662 -0.74057295 -395.26802 0 1041200 -395.26802 -395.26802 -1.4433243 -1.9313372 -1.0166606 -1.381975 -395.26802 0 1041300 -395.26802 -395.26802 -0.92822445 -0.61593467 -0.69154121 -1.4771975 -395.26802 0 1041400 -395.26803 -395.26803 -0.87608646 -2.2052524 -1.0799377 0.65693073 -395.26803 0 1041500 -395.26803 -395.26803 -0.045803717 -0.12083128 -0.058352551 0.041772677 -395.26803 0 1041600 -395.26803 -395.26803 -0.031568763 -0.076067198 -0.025119937 0.0064808475 -395.26803 0 1041700 -395.26803 -395.26803 -0.01789966 -0.023718771 -0.014065792 -0.015914418 -395.26803 0 1041800 -395.26803 -395.26803 -3.0077231e-06 0.00024602535 -0.00020395916 -5.1089352e-05 -395.26803 0 1041900 -395.26803 -395.26803 -2.0057908e-07 -1.7771806e-07 -2.3793776e-07 -1.8608142e-07 -395.26803 0 1041950 -395.26803 -395.26803 2.8492842e-10 5.3947307e-09 -4.7362418e-09 1.962964e-10 -395.26803 0 Loop time of 1.54726 on 1 procs for 942 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267834346 -395.268026068 -395.268026068 Force two-norm initial, final = 0.243583 2.57001e-11 Force max component initial, final = 0.195442 6.46933e-12 Final line search alpha, max atom move = 1 6.46933e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 87.75 Neigh | 0.014481 | 0.014481 | 0.014481 | 0.0 | 0.94 Comm | 0.047526 | 0.047526 | 0.047526 | 0.0 | 3.07 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.07 Other | | 0.1263 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 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 : 1041950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041950 -395.26985 -395.26985 -19.496039 75.471721 -106.40619 -27.553646 -395.26985 0 1042000 -395.26989 -395.26989 -1.7466229 0.22217164 -2.8296837 -2.6323567 -395.26989 0 1042100 -395.26989 -395.26989 -1.030946 -1.7853595 0.25577266 -1.5632513 -395.26989 0 1042200 -395.26989 -395.26989 -0.78182074 -0.85913475 -1.4181539 -0.068173542 -395.26989 0 1042300 -395.26989 -395.26989 -0.48780888 0.22480011 -0.78687233 -0.90135442 -395.26989 0 1042400 -395.26989 -395.26989 0.24014697 0.026664202 0.39696664 0.29681007 -395.26989 0 1042500 -395.26989 -395.26989 0.1255962 0.29552676 0.12172508 -0.040463237 -395.26989 0 1042600 -395.26989 -395.26989 0.022287352 -0.0050796421 0.02093245 0.051009249 -395.26989 0 1042619 -395.26989 -395.26989 -0.034576465 -0.034528874 -0.014253882 -0.05494664 -395.26989 0 Loop time of 1.50629 on 1 procs for 669 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269846286 -395.269890216 -395.269890216 Force two-norm initial, final = 0.160502 8.43476e-05 Force max component initial, final = 0.127608 6.58945e-05 Final line search alpha, max atom move = 1 6.58945e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.358 | 1.358 | 1.358 | 0.0 | 90.15 Neigh | 0.0047977 | 0.0047977 | 0.0047977 | 0.0 | 0.32 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 1.43 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.121 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 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 : 1042619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042619 -395.25644 -395.25644 99.582644 240.43928 -52.492238 110.80089 -395.25644 0 1042700 -395.25669 -395.25669 -1.3852047 -2.938102 -1.6716593 0.45414724 -395.25669 0 1042800 -395.2567 -395.2567 0.16567003 0.65999384 -0.86730824 0.7043245 -395.2567 0 1042900 -395.2567 -395.2567 -0.22018905 0.059047227 -0.22956869 -0.49004569 -395.2567 0 1043000 -395.2567 -395.2567 0.011816907 -0.0085589153 0.031330849 0.012678786 -395.2567 0 1043100 -395.2567 -395.2567 -0.0028234023 -0.0029852384 -0.0048816833 -0.0006032853 -395.2567 0 1043200 -395.2567 -395.2567 -0.00013451917 -0.0002125286 -7.4165482e-05 -0.00011686345 -395.2567 0 1043300 -395.2567 -395.2567 6.7649353e-06 3.2816549e-05 -1.4139153e-05 1.6174095e-06 -395.2567 0 1043400 -395.2567 -395.2567 2.5645643e-08 6.2020919e-08 -1.351043e-08 2.8426439e-08 -395.2567 0 1043500 -395.2567 -395.2567 1.1642365e-09 3.628867e-10 -4.5531e-09 7.6829227e-09 -395.2567 0 1043600 -395.2567 -395.2567 9.4736812e-09 1.0984124e-08 6.0964787e-09 1.1340441e-08 -395.2567 0 1043700 -395.2567 -395.2567 -1.335658e-09 -2.7465219e-10 -2.3521089e-09 -1.3802129e-09 -395.2567 0 1043736 -395.2567 -395.2567 3.0858497e-10 6.0815897e-10 -3.4783461e-11 3.523794e-10 -395.2567 0 Loop time of 1.89482 on 1 procs for 1117 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.256441351 -395.256695807 -395.256695807 Force two-norm initial, final = 0.326209 1.73702e-12 Force max component initial, final = 0.288338 7.29216e-13 Final line search alpha, max atom move = 1 7.29216e-13 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6597 | 1.6597 | 1.6597 | 0.0 | 87.59 Neigh | 0.019783 | 0.019783 | 0.019783 | 0.0 | 1.04 Comm | 0.060996 | 0.060996 | 0.060996 | 0.0 | 3.22 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.06 Other | | 0.153 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 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 : 1043736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043736 -395.22493 -395.22493 232.80531 413.1787 -1.4843786 286.72161 -395.22493 0 1043800 -395.22614 -395.22614 5.5000923 -3.8784774 9.9345533 10.444201 -395.22614 0 1043900 -395.22619 -395.22619 0.93758229 0.61208723 1.0339362 1.1667234 -395.22619 0 1044000 -395.22619 -395.22619 -0.11002229 -0.13142051 -0.1252006 -0.073445751 -395.22619 0 1044100 -395.22619 -395.22619 -0.056346325 -0.089307802 0.26799721 -0.34772839 -395.22619 0 1044200 -395.22619 -395.22619 -0.14796659 -0.079890523 -0.17969139 -0.18431785 -395.22619 0 1044300 -395.22619 -395.22619 -0.0049356819 -0.018781856 0.0016524922 0.0023223182 -395.22619 0 1044400 -395.22619 -395.22619 0.052922386 0.023762725 0.037646229 0.097358204 -395.22619 0 1044446 -395.22619 -395.22619 0.042974686 0.11458045 0.03677206 -0.022428448 -395.22619 0 Loop time of 0.87454 on 1 procs for 710 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 = -395.224929838 -395.226186479 -395.226186479 Force two-norm initial, final = 0.611555 0.000147137 Force max component initial, final = 0.495561 0.000137417 Final line search alpha, max atom move = 1 0.000137417 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73381 | 0.73381 | 0.73381 | 0.0 | 83.91 Neigh | 0.041764 | 0.041764 | 0.041764 | 0.0 | 4.78 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 2.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.08 Other | | 0.07274 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 208.241 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044446 -395.17475 -395.17475 316.23486 486.76798 38.219911 423.71668 -395.17475 0 1044500 -395.17727 -395.17727 6.0444854 -51.435335 76.748479 -7.1796878 -395.17727 0 1044600 -395.17735 -395.17735 0.031650482 -0.40593882 0.36858295 0.13230733 -395.17735 0 1044700 -395.17735 -395.17735 -2.1653587 -0.15659161 -3.8989551 -2.4405294 -395.17735 0 1044800 -395.17735 -395.17735 -0.67172932 -1.7836329 0.30182933 -0.53338441 -395.17735 0 1044900 -395.17735 -395.17735 0.0037543759 0.012778654 -0.03420407 0.032688544 -395.17735 0 1045000 -395.17735 -395.17735 0.00037139938 -0.00010902004 0.0014243179 -0.00020109973 -395.17735 0 1045100 -395.17735 -395.17735 3.0075326e-05 -2.8384228e-06 6.6105027e-05 2.6959375e-05 -395.17735 0 1045200 -395.17735 -395.17735 3.9390508e-08 1.8408111e-07 -4.9089734e-08 -1.6819852e-08 -395.17735 0 1045300 -395.17735 -395.17735 1.4763984e-09 2.53398e-09 -2.3175516e-09 4.2127669e-09 -395.17735 0 1045357 -395.17735 -395.17735 3.2181606e-09 6.4378767e-09 5.9385101e-09 -2.7219049e-09 -395.17735 0 Loop time of 1.47567 on 1 procs for 911 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174746936 -395.177349118 -395.177349118 Force two-norm initial, final = 0.790147 1.13604e-11 Force max component initial, final = 0.58401 7.72414e-12 Final line search alpha, max atom move = 1 7.72414e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 88.01 Neigh | 0.047724 | 0.047724 | 0.047724 | 0.0 | 3.23 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 2.19 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.07 Other | | 0.09567 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24148 ave 24148 max 24148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24148 Ave neighs/atom = 208.172 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 : 1045357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045357 -395.11049 -395.11049 316.33205 384.78091 68.832062 495.38316 -395.11049 0 1045400 -395.11422 -395.11422 -52.523311 13.684613 -59.699998 -111.55455 -395.11422 0 1045500 -395.11438 -395.11438 32.924438 37.280225 26.576665 34.916422 -395.11438 0 1045600 -395.11439 -395.11439 -0.17129012 -0.30033752 -0.0044039953 -0.20912885 -395.11439 0 1045700 -395.11439 -395.11439 -0.66642795 -0.80036215 -0.46591209 -0.73300963 -395.11439 0 1045800 -395.11439 -395.11439 -0.10254259 -0.070081731 -0.15757598 -0.079970056 -395.11439 0 1045900 -395.11439 -395.11439 -1.1621631e-05 0.00014986878 -0.00035501498 0.0001702813 -395.11439 0 1045964 -395.11439 -395.11439 -1.9678599e-05 -2.069922e-05 2.5163991e-07 -3.8588216e-05 -395.11439 0 Loop time of 0.711794 on 1 procs for 607 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1104903 -395.114391384 -395.114391384 Force two-norm initial, final = 0.778895 6.27923e-08 Force max component initial, final = 0.594605 4.63219e-08 Final line search alpha, max atom move = 1 4.63219e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6083 | 0.6083 | 0.6083 | 0.0 | 85.46 Neigh | 0.02882 | 0.02882 | 0.02882 | 0.0 | 4.05 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 2.73 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.08 Other | | 0.05453 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24141 ave 24141 max 24141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24141 Ave neighs/atom = 208.112 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045964 -395.04138 -395.04138 282.82629 193.95349 108.15621 546.36918 -395.04138 0 1046000 -395.04675 -395.04675 17.245862 17.143072 17.491035 17.103481 -395.04675 0 1046100 -395.0471 -395.0471 -9.6168067 -4.5137501 -4.3162342 -20.020436 -395.0471 0 1046200 -395.04711 -395.04711 0.45363412 0.36800077 0.51854989 0.4743517 -395.04711 0 1046300 -395.04711 -395.04711 -0.29508999 -0.92041571 0.41439676 -0.37925102 -395.04711 0 1046400 -395.04711 -395.04711 -0.022397356 -0.018713386 -0.024241763 -0.02423692 -395.04711 0 1046500 -395.04711 -395.04711 -7.1590006e-07 -1.0574088e-05 -8.0184357e-06 1.6444823e-05 -395.04711 0 1046600 -395.04711 -395.04711 -8.9874967e-08 -1.6847513e-07 -3.1972388e-07 2.1857412e-07 -395.04711 0 1046697 -395.04711 -395.04711 3.5624648e-10 -2.6750061e-09 -8.9905464e-10 4.6428002e-09 -395.04711 0 Loop time of 0.998079 on 1 procs for 733 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041384675 -395.047114542 -395.047114542 Force two-norm initial, final = 0.737833 7.14463e-12 Force max component initial, final = 0.656124 5.57523e-12 Final line search alpha, max atom move = 1 5.57523e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81637 | 0.81637 | 0.81637 | 0.0 | 81.79 Neigh | 0.057893 | 0.057893 | 0.057893 | 0.0 | 5.80 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 2.59 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.07 Other | | 0.09709 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24104 ave 24104 max 24104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24104 Ave neighs/atom = 207.793 Neighbor list builds = 116 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 : 1046697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046697 -394.97768 -394.97768 191.48006 -40.890337 124.86018 490.47034 -394.97768 0 1046700 -394.97801 -394.97801 231.63692 213.06491 207.08497 274.76089 -394.97801 0 1046800 -394.98301 -394.98301 5.3966047 7.5641305 2.8797976 5.745886 -394.98301 0 1046900 -394.98305 -394.98305 -1.8976335 -0.39631789 -0.20501086 -5.0915716 -394.98305 0 1047000 -394.98305 -394.98305 0.53422148 0.7199246 1.1408255 -0.25808566 -394.98305 0 1047100 -394.98305 -394.98305 -0.59072755 -0.36133477 -0.55309904 -0.85774886 -394.98305 0 1047200 -394.98305 -394.98305 -0.020122388 -0.021008152 -0.022478914 -0.016880097 -394.98305 0 1047300 -394.98305 -394.98305 -0.015799967 -0.004476652 -0.046954487 0.004031239 -394.98305 0 1047400 -394.98305 -394.98305 -0.00034301288 0.0096929674 -0.0098352009 -0.00088680509 -394.98305 0 1047500 -394.98305 -394.98305 0.00012706635 -1.770857e-05 0.00026871193 0.00013019567 -394.98305 0 1047600 -394.98305 -394.98305 -6.4831943e-08 4.7681929e-07 -3.7928913e-07 -2.9202598e-07 -394.98305 0 1047700 -394.98305 -394.98305 1.1669643e-08 -3.4893501e-09 2.1795833e-08 1.6702446e-08 -394.98305 0 Loop time of 1.22372 on 1 procs for 1003 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977680303 -394.983048132 -394.983048132 Force two-norm initial, final = 0.64146 3.43242e-11 Force max component initial, final = 0.58932 2.61962e-11 Final line search alpha, max atom move = 1 2.61962e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 85.82 Neigh | 0.046689 | 0.046689 | 0.046689 | 0.0 | 3.82 Comm | 0.032754 | 0.032754 | 0.032754 | 0.0 | 2.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.09293 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047700 -394.91758 -394.91758 67.661091 -235.32905 106.11118 332.20115 -394.91758 0 1047800 -394.92056 -394.92056 1.5054896 3.2866954 1.9459834 -0.71621014 -394.92056 0 1047900 -394.92058 -394.92058 0.12691118 -0.14802136 0.25786928 0.27088562 -394.92058 0 1048000 -394.92058 -394.92058 0.17549877 0.071036668 0.16117295 0.29428669 -394.92058 0 1048100 -394.92058 -394.92058 0.041664589 0.050023481 0.030562652 0.044407635 -394.92058 0 1048200 -394.92058 -394.92058 -0.00015713299 -0.00090473739 -0.00010539208 0.00053873048 -394.92058 0 1048300 -394.92058 -394.92058 -2.855775e-07 8.3302132e-06 -1.983783e-06 -7.2031628e-06 -394.92058 0 1048400 -394.92058 -394.92058 1.9774048e-09 1.3937028e-08 -1.0291059e-08 2.2862455e-09 -394.92058 0 1048463 -394.92058 -394.92058 5.1098586e-09 4.3268076e-09 3.6324813e-09 7.370287e-09 -394.92058 0 Loop time of 0.893433 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.917582687 -394.920579298 -394.920579298 Force two-norm initial, final = 0.529086 1.16687e-11 Force max component initial, final = 0.399327 8.85746e-12 Final line search alpha, max atom move = 1 8.85746e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7568 | 0.7568 | 0.7568 | 0.0 | 84.71 Neigh | 0.036562 | 0.036562 | 0.036562 | 0.0 | 4.09 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 2.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.07375 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048463 -394.85694 -394.85694 59.739233 -205.66416 90.150311 294.73155 -394.85694 0 1048500 -394.85943 -394.85943 20.740113 14.500199 22.637692 25.082447 -394.85943 0 1048600 -394.85953 -394.85953 -0.65153806 -4.5744642 -0.02277007 2.6426201 -394.85953 0 1048700 -394.85953 -394.85953 -0.75720024 -0.69376536 -0.92908286 -0.64875251 -394.85953 0 1048800 -394.85953 -394.85953 -2.354419e-05 -4.7276474e-05 -4.4440837e-05 2.108474e-05 -394.85953 0 1048900 -394.85953 -394.85953 -8.6075351e-09 5.7927127e-08 5.5551975e-08 -1.3930171e-07 -394.85953 0 1049000 -394.85953 -394.85953 -4.8790864e-09 -3.2709764e-09 -8.3463219e-09 -3.019961e-09 -394.85953 0 1049075 -394.85953 -394.85953 -6.7297029e-09 -8.2485858e-09 -1.147767e-08 -4.6285354e-10 -394.85953 0 Loop time of 0.939145 on 1 procs for 612 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856939792 -394.859533608 -394.859533608 Force two-norm initial, final = 0.46944 1.72178e-11 Force max component initial, final = 0.354359 1.37995e-11 Final line search alpha, max atom move = 1 1.37995e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7873 | 0.7873 | 0.7873 | 0.0 | 83.83 Neigh | 0.052272 | 0.052272 | 0.052272 | 0.0 | 5.57 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.63 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.08 Other | | 0.07398 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049075 -394.86367 -394.86367 -13.882765 -13.608869 28.446404 -56.485829 -394.86367 0 1049100 -394.8637 -394.8637 2.2712337 2.3161399 2.2980558 2.1995056 -394.8637 0 1049200 -394.86371 -394.86371 -0.13150694 -0.11510238 -0.31002767 0.030609229 -394.86371 0 1049300 -394.86371 -394.86371 0.0014500252 0.0006891185 0.00249396 0.001166997 -394.86371 0 1049400 -394.86371 -394.86371 1.093911e-05 8.8917633e-06 2.917777e-06 2.100779e-05 -394.86371 0 1049500 -394.86371 -394.86371 -3.774444e-09 -3.4216142e-09 4.5130987e-09 -1.2414816e-08 -394.86371 0 1049600 -394.86371 -394.86371 -9.3272632e-10 -1.6986776e-09 -1.482733e-10 -9.5122808e-10 -394.86371 0 1049606 -394.86371 -394.86371 -3.7382085e-09 -6.7222414e-09 -1.6044298e-09 -2.8879545e-09 -394.86371 0 Loop time of 0.924484 on 1 procs for 531 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.863671712 -394.86370758 -394.86370758 Force two-norm initial, final = 0.0788818 9.94598e-12 Force max component initial, final = 0.0679266 8.0836e-12 Final line search alpha, max atom move = 1 8.0836e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81022 | 0.81022 | 0.81022 | 0.0 | 87.64 Neigh | 0.012384 | 0.012384 | 0.012384 | 0.0 | 1.34 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 2.19 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.08084 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049606 -394.80668 -394.80668 99.886891 -97.069394 75.177228 321.55284 -394.80668 0 1049700 -394.80952 -394.80952 3.7667625 3.6660274 3.5099178 4.1243424 -394.80952 0 1049800 -394.80953 -394.80953 0.085490661 0.15073544 0.32892546 -0.22318892 -394.80953 0 1049900 -394.80953 -394.80953 0.18968376 0.37129604 0.078365676 0.11938957 -394.80953 0 1050000 -394.80953 -394.80953 -0.060294452 -0.46627897 0.023500003 0.26189561 -394.80953 0 1050100 -394.80953 -394.80953 0.00023317544 -0.011364204 -0.0011575379 0.013221269 -394.80953 0 1050200 -394.80953 -394.80953 -0.00016122743 0.0014987866 -0.001744013 -0.00023845591 -394.80953 0 1050300 -394.80953 -394.80953 -0.00015470204 0.0019798354 -0.00069840768 -0.0017455339 -394.80953 0 1050400 -394.80953 -394.80953 9.7043502e-07 2.9335682e-05 1.9850826e-06 -2.8409459e-05 -394.80953 0 1050500 -394.80953 -394.80953 2.1862274e-08 1.959251e-08 1.847724e-08 2.7517073e-08 -394.80953 0 1050550 -394.80953 -394.80953 -7.3783931e-09 -7.634386e-09 -7.1579272e-09 -7.3428661e-09 -394.80953 0 Loop time of 1.56298 on 1 procs for 944 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806679978 -394.809530634 -394.809530634 Force two-norm initial, final = 0.441773 1.85382e-11 Force max component initial, final = 0.386669 9.18487e-12 Final line search alpha, max atom move = 1 9.18487e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3562 | 1.3562 | 1.3562 | 0.0 | 86.77 Neigh | 0.049565 | 0.049565 | 0.049565 | 0.0 | 3.17 Comm | 0.037498 | 0.037498 | 0.037498 | 0.0 | 2.40 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.07 Other | | 0.1183 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 78 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 : 1050550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050550 -394.76123 -394.76123 129.92671 -26.350176 66.256866 349.87345 -394.76123 0 1050600 -394.76407 -394.76407 9.8105383 13.510896 6.444435 9.4762839 -394.76407 0 1050700 -394.7642 -394.7642 1.8291425 0.66062537 3.6514588 1.1753434 -394.7642 0 1050800 -394.7642 -394.7642 -0.48984436 -0.77666618 -0.30439643 -0.38847048 -394.7642 0 1050900 -394.7642 -394.7642 0.010600332 -0.0061911384 -0.15794244 0.19593457 -394.7642 0 1051000 -394.7642 -394.7642 -0.030982718 -0.014725524 -0.006017557 -0.072205074 -394.7642 0 1051100 -394.7642 -394.7642 0.0097092636 0.0080627279 0.012915841 0.0081492217 -394.7642 0 1051200 -394.7642 -394.7642 4.2595129e-05 0.00013169376 -0.00099370687 0.00098979849 -394.7642 0 1051300 -394.7642 -394.7642 7.5595263e-05 0.00044587616 -0.00023411992 1.5029545e-05 -394.7642 0 1051400 -394.7642 -394.7642 1.0458143e-07 1.3725017e-07 1.5935703e-07 1.7137075e-08 -394.7642 0 1051494 -394.7642 -394.7642 2.7194164e-10 4.460475e-10 -2.5850593e-10 6.2828336e-10 -394.7642 0 Loop time of 1.45501 on 1 procs for 944 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.761225474 -394.764200749 -394.764200749 Force two-norm initial, final = 0.456626 2.00295e-12 Force max component initial, final = 0.420834 7.55683e-13 Final line search alpha, max atom move = 1 7.55683e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2405 | 1.2405 | 1.2405 | 0.0 | 85.26 Neigh | 0.069972 | 0.069972 | 0.069972 | 0.0 | 4.81 Comm | 0.034333 | 0.034333 | 0.034333 | 0.0 | 2.36 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.08 Other | | 0.1088 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24043 ave 24043 max 24043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24043 Ave neighs/atom = 207.267 Neighbor list builds = 49 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 : 1051494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051494 -394.7261 -394.7261 147.22594 18.602903 51.686674 371.38825 -394.7261 0 1051500 -394.72814 -394.72814 -123.50322 -127.66917 -107.21781 -135.62269 -394.72814 0 1051600 -394.72893 -394.72893 -28.239862 -8.4778079 -49.01476 -27.227018 -394.72893 0 1051700 -394.72893 -394.72893 0.23057597 0.37244202 -0.084897587 0.40418348 -394.72893 0 1051800 -394.72893 -394.72893 -0.073250442 -0.13424357 -0.018709953 -0.066797801 -394.72893 0 1051900 -394.72893 -394.72893 -0.0020578661 -0.0098189834 -0.0044698812 0.0081152663 -394.72893 0 1052000 -394.72893 -394.72893 -7.8947316e-05 -0.00078107428 0.00124549 -0.00070125768 -394.72893 0 1052100 -394.72893 -394.72893 -5.292961e-07 -3.137491e-08 -5.1122449e-07 -1.0452889e-06 -394.72893 0 1052200 -394.72893 -394.72893 4.9908589e-10 -2.16671e-09 1.7815025e-09 1.8824651e-09 -394.72893 0 1052212 -394.72893 -394.72893 5.3842314e-09 1.2236633e-08 -7.0416207e-09 1.0957682e-08 -394.72893 0 Loop time of 1.08658 on 1 procs for 718 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.726103421 -394.728933055 -394.728933055 Force two-norm initial, final = 0.475021 2.2008e-11 Force max component initial, final = 0.446848 1.47287e-11 Final line search alpha, max atom move = 1 1.47287e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91109 | 0.91109 | 0.91109 | 0.0 | 83.85 Neigh | 0.054237 | 0.054237 | 0.054237 | 0.0 | 4.99 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 2.49 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.08 Other | | 0.09323 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 66 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 : 1052212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052212 -394.70129 -394.70129 149.58102 44.170804 30.440727 374.13154 -394.70129 0 1052300 -394.70364 -394.70364 -0.80500901 -0.53040533 -0.38332583 -1.5012959 -394.70364 0 1052400 -394.70365 -394.70365 -0.47962997 -0.48833691 -0.51606976 -0.43448323 -394.70365 0 1052500 -394.70365 -394.70365 0.0108318 -0.059612369 0.038775913 0.053331856 -394.70365 0 1052600 -394.70365 -394.70365 0.00040601604 -0.0011812326 0.0024998869 -0.00010060616 -394.70365 0 1052700 -394.70365 -394.70365 -1.2057568e-08 -3.2217855e-09 -3.4417275e-07 3.1122183e-07 -394.70365 0 1052747 -394.70365 -394.70365 5.958772e-08 8.0629633e-08 4.9311117e-08 4.8822412e-08 -394.70365 0 Loop time of 0.832519 on 1 procs for 535 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701291787 -394.703654384 -394.703654384 Force two-norm initial, final = 0.472924 1.2983e-10 Force max component initial, final = 0.450294 9.70767e-11 Final line search alpha, max atom move = 1 9.70767e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67876 | 0.67876 | 0.67876 | 0.0 | 81.53 Neigh | 0.055454 | 0.055454 | 0.055454 | 0.0 | 6.66 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 4.52 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.08 Other | | 0.05985 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 96 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052747 -394.68558 -394.68558 130.19557 47.386284 4.6918016 338.50862 -394.68558 0 1052800 -394.68713 -394.68713 0.54724355 -3.9308311 20.050238 -14.477677 -394.68713 0 1052900 -394.6872 -394.6872 -0.29730189 -0.62670303 0.060975916 -0.32617855 -394.6872 0 1053000 -394.6872 -394.6872 -0.15245103 0.22137541 -0.22488258 -0.45384593 -394.6872 0 1053100 -394.6872 -394.6872 0.13280418 0.71174611 -0.13075302 -0.18258055 -394.6872 0 1053200 -394.6872 -394.6872 -0.0036938048 -0.004073153 -0.0058942139 -0.0011140476 -394.6872 0 1053300 -394.6872 -394.6872 1.9986584e-05 6.7807636e-06 2.4291417e-05 2.8887571e-05 -394.6872 0 1053400 -394.6872 -394.6872 -3.6541125e-07 -4.6042251e-07 -4.7486933e-07 -1.6094191e-07 -394.6872 0 1053416 -394.6872 -394.6872 -4.7130746e-08 -4.0982857e-08 -3.7503012e-08 -6.2906369e-08 -394.6872 0 Loop time of 1.04216 on 1 procs for 669 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685578344 -394.687197155 -394.687197155 Force two-norm initial, final = 0.424299 1.09528e-10 Force max component initial, final = 0.407547 7.57309e-11 Final line search alpha, max atom move = 1 7.57309e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88321 | 0.88321 | 0.88321 | 0.0 | 84.75 Neigh | 0.042739 | 0.042739 | 0.042739 | 0.0 | 4.10 Comm | 0.026162 | 0.026162 | 0.026162 | 0.0 | 2.51 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.08 Other | | 0.08907 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 74 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 : 1053416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053416 -394.67672 -394.67672 89.158389 30.973413 -19.289599 255.79135 -394.67672 0 1053500 -394.67754 -394.67754 1.9558734 6.8860912 -3.9696218 2.9511509 -394.67754 0 1053600 -394.67755 -394.67755 -0.48831511 0.29626267 -0.83390176 -0.92730626 -394.67755 0 1053700 -394.67755 -394.67755 0.013398616 -0.20659743 0.16672982 0.080063456 -394.67755 0 1053800 -394.67755 -394.67755 0.083469327 0.025225242 0.12964332 0.095539419 -394.67755 0 1053900 -394.67755 -394.67755 0.00054287224 -0.002037205 0.0017490702 0.0019167515 -394.67755 0 1054000 -394.67755 -394.67755 1.1306213e-05 -4.2678896e-05 8.0306099e-05 -3.7085644e-06 -394.67755 0 1054100 -394.67755 -394.67755 1.6763489e-07 -8.0033178e-07 1.0331256e-06 2.7011078e-07 -394.67755 0 1054200 -394.67755 -394.67755 7.8310229e-09 1.7503268e-10 -2.0942532e-08 4.4260568e-08 -394.67755 0 1054266 -394.67755 -394.67755 3.1519232e-08 3.6760048e-09 4.8713019e-08 4.2168671e-08 -394.67755 0 Loop time of 1.24693 on 1 procs for 850 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676722939 -394.677548447 -394.677548447 Force two-norm initial, final = 0.319369 7.79098e-11 Force max component initial, final = 0.308039 5.86778e-11 Final line search alpha, max atom move = 1 5.86778e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 87.13 Neigh | 0.034891 | 0.034891 | 0.034891 | 0.0 | 2.80 Comm | 0.031007 | 0.031007 | 0.031007 | 0.0 | 2.49 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.08 Other | | 0.0935 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 60 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 : 1054266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054266 -394.67233 -394.67233 45.84983 18.948345 -32.954429 151.55557 -394.67233 0 1054300 -394.67258 -394.67258 -1.4045273 -5.5563984 -0.5419448 1.8847614 -394.67258 0 1054400 -394.6726 -394.6726 -0.01753769 0.31933085 -0.18909363 -0.18285029 -394.6726 0 1054500 -394.67261 -394.67261 -0.059912036 0.050605404 -0.12626394 -0.10407757 -394.67261 0 1054600 -394.67261 -394.67261 -0.20992426 -0.28124717 -0.16535053 -0.18317507 -394.67261 0 1054700 -394.67261 -394.67261 -0.00019520499 -0.00011300848 -0.00092239234 0.00044978585 -394.67261 0 1054800 -394.67261 -394.67261 -8.0005309e-07 4.539567e-06 1.3830228e-06 -8.3227491e-06 -394.67261 0 1054813 -394.67261 -394.67261 1.353309e-05 1.5401407e-05 1.0568977e-05 1.4628885e-05 -394.67261 0 Loop time of 1.36786 on 1 procs for 547 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672326659 -394.672605151 -394.672605151 Force two-norm initial, final = 0.19263 3.0413e-08 Force max component initial, final = 0.182544 1.85519e-08 Final line search alpha, max atom move = 1 1.85519e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 83.44 Neigh | 0.047433 | 0.047433 | 0.047433 | 0.0 | 3.47 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 1.39 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.04 Other | | 0.1592 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 1054813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054813 -394.67104 -394.67104 13.373068 25.416332 -34.287632 48.990505 -394.67104 0 1054900 -394.67107 -394.67107 1.2607959 0.044680724 1.0078566 2.7298503 -394.67107 0 1055000 -394.67108 -394.67108 0.85339944 -0.085253181 1.0170824 1.6283691 -394.67108 0 1055100 -394.67108 -394.67108 0.61078495 -0.00051276602 0.18713952 1.6457281 -394.67108 0 1055200 -394.67108 -394.67108 0.92997485 0.48494367 1.316951 0.98802992 -394.67108 0 1055300 -394.67108 -394.67108 -0.0293981 0.036156703 -0.13120568 0.0068546788 -394.67108 0 1055321 -394.67108 -394.67108 0.033125035 0.017598361 0.057387218 0.024389527 -394.67108 0 Loop time of 0.956898 on 1 procs for 508 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671038915 -394.671076581 -394.671076581 Force two-norm initial, final = 0.0795587 9.79146e-05 Force max component initial, final = 0.0590126 6.91332e-05 Final line search alpha, max atom move = 1 6.91332e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84585 | 0.84585 | 0.84585 | 0.0 | 88.40 Neigh | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 0.92 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 1.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.08358 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 14 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 : 1055321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055321 -394.67268 -394.67268 -12.286075 43.03064 -28.821246 -51.067619 -394.67268 0 1055400 -394.67273 -394.67273 0.7955372 0.83654904 0.86958336 0.68047921 -394.67273 0 1055500 -394.67273 -394.67273 0.92162668 0.50449953 0.85433232 1.4060482 -394.67273 0 1055600 -394.67273 -394.67273 0.48993239 0.79108679 0.707284 -0.028573633 -394.67273 0 1055700 -394.67273 -394.67273 0.096777492 0.13578906 0.10601076 0.048532654 -394.67273 0 1055800 -394.67273 -394.67273 0.15428911 0.072758782 0.16021067 0.22989789 -394.67273 0 1055900 -394.67273 -394.67273 0.023552064 0.025630789 0.025898032 0.01912737 -394.67273 0 1056000 -394.67273 -394.67273 0.0045942462 0.0023028206 -0.0023100901 0.013790008 -394.67273 0 1056100 -394.67273 -394.67273 -2.7416912e-07 -5.4894062e-06 -2.1734999e-05 2.6401897e-05 -394.67273 0 1056200 -394.67273 -394.67273 -4.0272309e-08 -1.4757567e-06 2.6094901e-06 -1.2545503e-06 -394.67273 0 1056300 -394.67273 -394.67273 2.0514571e-09 -1.7772193e-09 4.4103764e-09 3.5212143e-09 -394.67273 0 1056317 -394.67273 -394.67273 5.0761782e-09 5.7061024e-09 6.9689011e-09 2.5535312e-09 -394.67273 0 Loop time of 1.48855 on 1 procs for 996 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672682382 -394.672730102 -394.672730102 Force two-norm initial, final = 0.0890867 1.44587e-11 Force max component initial, final = 0.0615162 8.39491e-12 Final line search alpha, max atom move = 1 8.39491e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 90.08 Neigh | 0.010298 | 0.010298 | 0.010298 | 0.0 | 0.69 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 2.18 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.07 Other | | 0.1037 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056317 -394.67803 -394.67803 -47.831706 43.888038 -29.514687 -157.86847 -394.67803 0 1056400 -394.67835 -394.67835 9.4925456 3.986222 18.477308 6.0141073 -394.67835 0 1056500 -394.67836 -394.67836 -0.56623755 -0.55845623 -0.41174021 -0.72851622 -394.67836 0 1056600 -394.67836 -394.67836 -0.041522086 0.0075523245 -0.058575466 -0.073543115 -394.67836 0 1056700 -394.67836 -394.67836 0.006383738 -0.0087219911 0.0023132047 0.025560001 -394.67836 0 1056800 -394.67836 -394.67836 0.00051339941 0.00083595859 0.00029655917 0.00040768046 -394.67836 0 1056819 -394.67836 -394.67836 -6.0366933e-06 6.2380806e-05 -9.6295809e-05 1.5804924e-05 -394.67836 0 Loop time of 0.760238 on 1 procs for 502 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678029435 -394.678355535 -394.678355535 Force two-norm initial, final = 0.204952 1.43505e-07 Force max component initial, final = 0.190164 1.15986e-07 Final line search alpha, max atom move = 1 1.15986e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62823 | 0.62823 | 0.62823 | 0.0 | 82.64 Neigh | 0.028324 | 0.028324 | 0.028324 | 0.0 | 3.73 Comm | 0.032186 | 0.032186 | 0.032186 | 0.0 | 4.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.07 Other | | 0.07083 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056819 -394.68892 -394.68892 -96.792057 21.976636 -40.505688 -271.84712 -394.68892 0 1056900 -394.68986 -394.68986 3.2133149 1.6234532 3.9082059 4.1082856 -394.68986 0 1057000 -394.68989 -394.68989 0.23399805 0.34252227 0.2702382 0.089233694 -394.68989 0 1057100 -394.68989 -394.68989 0.26120113 0.12509689 0.49599339 0.1625131 -394.68989 0 1057200 -394.68989 -394.68989 -0.016156644 -0.064189198 0.049411908 -0.033692642 -394.68989 0 1057300 -394.68989 -394.68989 0.0089803685 0.0107684 0.0077261642 0.0084465409 -394.68989 0 1057400 -394.68989 -394.68989 0.00059432918 0.0005270069 0.00069641589 0.00055956475 -394.68989 0 1057479 -394.68989 -394.68989 -9.1869785e-05 -7.762413e-05 -0.0001009832 -9.7002022e-05 -394.68989 0 Loop time of 1.1834 on 1 procs for 660 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.688921848 -394.689891078 -394.689891078 Force two-norm initial, final = 0.339699 1.96829e-07 Force max component initial, final = 0.327426 1.21605e-07 Final line search alpha, max atom move = 1 1.21605e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 88.09 Neigh | 0.039767 | 0.039767 | 0.039767 | 0.0 | 3.36 Comm | 0.033783 | 0.033783 | 0.033783 | 0.0 | 2.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.0665 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057479 -394.70835 -394.70835 -152.53512 -14.485745 -59.800777 -383.31883 -394.70835 0 1057500 -394.71 -394.71 14.731941 44.249347 -0.89817061 0.84464663 -394.71 0 1057600 -394.71035 -394.71035 1.250952 1.3415563 -0.29980847 2.7111083 -394.71035 0 1057700 -394.71035 -394.71035 -0.84811253 -0.18187006 -0.93653235 -1.4259352 -394.71035 0 1057800 -394.71036 -394.71036 -0.16563861 -0.32733838 -0.31011383 0.14053639 -394.71036 0 1057900 -394.71036 -394.71036 0.066104678 -0.090579132 -0.037883369 0.32677653 -394.71036 0 1058000 -394.71036 -394.71036 2.1121925e-05 0.0072164037 0.085206753 -0.092359791 -394.71036 0 1058100 -394.71036 -394.71036 0.010430844 0.047612168 -0.06220022 0.045880586 -394.71036 0 1058200 -394.71036 -394.71036 -0.0094433712 -0.039458117 0.045622446 -0.034494443 -394.71036 0 1058300 -394.71036 -394.71036 9.0629689e-05 5.7568261e-05 0.00026352717 -4.9206361e-05 -394.71036 0 1058400 -394.71036 -394.71036 -0.00015527859 -0.00014930747 -0.00039682274 8.0294453e-05 -394.71036 0 1058500 -394.71036 -394.71036 6.3340307e-07 1.3306233e-06 5.9425406e-07 -2.4668113e-08 -394.71036 0 1058600 -394.71036 -394.71036 8.6537155e-10 1.1561705e-08 -1.2981605e-08 4.016015e-09 -394.71036 0 1058691 -394.71036 -394.71036 1.937486e-09 4.0903588e-09 -1.1916883e-10 1.8412681e-09 -394.71036 0 Loop time of 1.62414 on 1 procs for 1212 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708345925 -394.710355949 -394.710355949 Force two-norm initial, final = 0.478565 8.0266e-12 Force max component initial, final = 0.461596 4.92377e-12 Final line search alpha, max atom move = 1 4.92377e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 83.63 Neigh | 0.043866 | 0.043866 | 0.043866 | 0.0 | 2.70 Comm | 0.082935 | 0.082935 | 0.082935 | 0.0 | 5.11 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.08 Other | | 0.1374 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 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 : 1058691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058691 -394.74004 -394.74004 -199.44233 -41.790002 -79.966598 -476.57039 -394.74004 0 1058700 -394.74214 -394.74214 -2.0212906 -26.06819 -101.24463 121.24895 -394.74214 0 1058800 -394.74326 -394.74326 -0.12375723 1.5291165 -0.63365485 -1.2667333 -394.74326 0 1058900 -394.74327 -394.74327 -0.031145591 0.40210596 -0.253159 -0.24238373 -394.74327 0 1059000 -394.74327 -394.74327 0.16738887 0.47897636 0.099094748 -0.075904516 -394.74327 0 1059100 -394.74327 -394.74327 0.51458989 0.58652251 0.59453205 0.36271511 -394.74327 0 1059200 -394.74327 -394.74327 0.086314885 -0.0012321244 0.21510426 0.045072518 -394.74327 0 1059300 -394.74327 -394.74327 0.069526023 -0.034388368 0.20351887 0.039447564 -394.74327 0 1059400 -394.74327 -394.74327 -0.22460191 -0.18504193 -0.13578443 -0.35297937 -394.74327 0 1059500 -394.74327 -394.74327 0.013666783 0.0059404737 0.0085798854 0.026479989 -394.74327 0 1059600 -394.74327 -394.74327 0.0004334277 0.00077861279 0.0043721507 -0.0038504804 -394.74327 0 1059700 -394.74327 -394.74327 -0.0037778885 -0.0014538553 -0.0027330331 -0.0071467772 -394.74327 0 1059800 -394.74327 -394.74327 1.7507369e-05 1.7668025e-05 1.7806872e-05 1.704721e-05 -394.74327 0 1059900 -394.74327 -394.74327 8.2879714e-10 1.3276837e-09 7.7835476e-10 3.8035293e-10 -394.74327 0 1059999 -394.74327 -394.74327 1.6373407e-09 2.0915414e-09 -7.5671131e-10 3.577192e-09 -394.74327 0 Loop time of 1.96482 on 1 procs for 1308 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.740038401 -394.743265976 -394.743265976 Force two-norm initial, final = 0.598533 5.28483e-12 Force max component initial, final = 0.573708 4.30663e-12 Final line search alpha, max atom move = 1 4.30663e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7238 | 1.7238 | 1.7238 | 0.0 | 87.73 Neigh | 0.039432 | 0.039432 | 0.039432 | 0.0 | 2.01 Comm | 0.042523 | 0.042523 | 0.042523 | 0.0 | 2.16 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.07 Other | | 0.1575 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 76 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 : 1059999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059999 -394.78722 -394.78722 -224.24867 -44.314455 -93.821132 -534.61042 -394.78722 0 1060000 -394.78735 -394.78735 118.70438 220.70448 193.10672 -57.698042 -394.78735 0 1060100 -394.79129 -394.79129 -21.266005 -4.6847913 12.379449 -71.492673 -394.79129 0 1060200 -394.79135 -394.79135 -0.33147426 -0.51515584 -0.35423139 -0.12503554 -394.79135 0 1060300 -394.79135 -394.79135 -0.48013044 -0.99491067 1.6240815 -2.0695622 -394.79135 0 1060400 -394.79135 -394.79135 -0.052649468 -0.1292758 0.054867868 -0.083540467 -394.79135 0 1060500 -394.79135 -394.79135 -0.0017493109 -0.0024000455 -0.00043238103 -0.0024155062 -394.79135 0 1060532 -394.79135 -394.79135 -0.0012590993 0.0083390953 -0.0074838232 -0.0046325702 -394.79135 0 Loop time of 1.18037 on 1 procs for 533 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.787217464 -394.791351932 -394.791351932 Force two-norm initial, final = 0.673319 1.47125e-05 Force max component initial, final = 0.643314 1.00298e-05 Final line search alpha, max atom move = 1 1.00298e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97944 | 0.97944 | 0.97944 | 0.0 | 82.98 Neigh | 0.11005 | 0.11005 | 0.11005 | 0.0 | 9.32 Comm | 0.035529 | 0.035529 | 0.035529 | 0.0 | 3.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.05 Other | | 0.05463 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 66 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 : 1060532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060532 -394.85067 -394.85067 -219.55093 -12.581325 -97.985023 -548.08645 -394.85067 0 1060600 -394.85487 -394.85487 2.1220699 55.529594 -26.609765 -22.553619 -394.85487 0 1060700 -394.85504 -394.85504 -0.47840025 0.57554327 -0.77692235 -1.2338217 -394.85504 0 1060800 -394.85504 -394.85504 0.018946811 -0.019685573 0.06548038 0.011045626 -394.85504 0 1060900 -394.85504 -394.85504 -0.0067705445 -0.0096770125 -0.0076275071 -0.0030071139 -394.85504 0 1060974 -394.85504 -394.85504 0.0002131416 8.3871982e-05 0.00061744597 -6.1893143e-05 -394.85504 0 Loop time of 0.531479 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850669162 -394.855039839 -394.855039839 Force two-norm initial, final = 0.690431 7.54772e-07 Force max component initial, final = 0.659238 7.42355e-07 Final line search alpha, max atom move = 1 7.42355e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44203 | 0.44203 | 0.44203 | 0.0 | 83.17 Neigh | 0.033079 | 0.033079 | 0.033079 | 0.0 | 6.22 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 2.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.09 Other | | 0.04035 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24114 ave 24114 max 24114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24114 Ave neighs/atom = 207.879 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060974 -394.92789 -394.92789 -188.66636 59.092807 -97.176441 -527.91545 -394.92789 0 1061000 -394.93156 -394.93156 39.804947 -44.995639 61.881702 102.52878 -394.93156 0 1061100 -394.93194 -394.93194 -1.7801574 -0.31263338 -3.6575848 -1.370254 -394.93194 0 1061200 -394.93196 -394.93196 -0.043661235 0.049191362 0.21373464 -0.39390971 -394.93196 0 1061300 -394.93196 -394.93196 -0.29518883 -0.40298955 -0.26338295 -0.219194 -394.93196 0 1061400 -394.93196 -394.93196 0.085015196 0.11240435 0.067843739 0.074797495 -394.93196 0 1061500 -394.93196 -394.93196 0.026687603 0.05551765 0.080249027 -0.055703867 -394.93196 0 1061600 -394.93196 -394.93196 0.042411301 0.018967542 0.076394262 0.031872098 -394.93196 0 1061700 -394.93196 -394.93196 0.001525007 0.0015528971 0.0015372971 0.0014848267 -394.93196 0 1061784 -394.93196 -394.93196 4.9037775e-06 2.34515e-05 -1.0532316e-05 1.7921479e-06 -394.93196 0 Loop time of 1.01757 on 1 procs for 810 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927885925 -394.931957103 -394.931957103 Force two-norm initial, final = 0.670869 3.53439e-08 Force max component initial, final = 0.634716 2.81809e-08 Final line search alpha, max atom move = 1 2.81809e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86535 | 0.86535 | 0.86535 | 0.0 | 85.04 Neigh | 0.04919 | 0.04919 | 0.04919 | 0.0 | 4.83 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 2.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Other | | 0.0759 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 Neighbor list builds = 73 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 : 1061784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061784 -395.01352 -395.01352 -140.68247 172.68918 -100.06131 -494.67529 -395.01352 0 1061800 -395.01669 -395.01669 23.707137 38.392223 25.349671 7.3795161 -395.01669 0 1061900 -395.01719 -395.01719 0.18192848 0.19931269 -1.3379862 1.684459 -395.01719 0 1062000 -395.0172 -395.0172 0.75871121 1.1618072 0.96014256 0.15418383 -395.0172 0 1062100 -395.0172 -395.0172 -0.022104991 -0.025908436 -0.026919502 -0.013487035 -395.0172 0 1062200 -395.0172 -395.0172 -0.00019649731 -0.00036635912 -0.00031419668 9.1063868e-05 -395.0172 0 1062300 -395.0172 -395.0172 -2.388372e-06 2.1689655e-05 -1.8065853e-05 -1.0788918e-05 -395.0172 0 1062395 -395.0172 -395.0172 5.1765948e-07 4.0812443e-07 6.7018183e-07 4.7467218e-07 -395.0172 0 Loop time of 1.34934 on 1 procs for 611 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013519633 -395.017197722 -395.017197722 Force two-norm initial, final = 0.661656 1.1031e-09 Force max component initial, final = 0.594555 8.0539e-10 Final line search alpha, max atom move = 1 8.0539e-10 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 85.54 Neigh | 0.035181 | 0.035181 | 0.035181 | 0.0 | 2.61 Comm | 0.022365 | 0.022365 | 0.022365 | 0.0 | 1.66 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.1367 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062395 -395.1017 -395.1017 -149.56384 189.05787 -115.82119 -521.92821 -395.1017 0 1062400 -395.10419 -395.10419 -239.73078 -291.5393 282.94994 -710.60297 -395.10419 0 1062500 -395.10599 -395.10599 12.800727 38.170727 4.8276772 -4.5962227 -395.10599 0 1062600 -395.106 -395.106 0.088031495 -0.32790878 -0.40311711 0.99512037 -395.106 0 1062700 -395.106 -395.106 -0.03390667 -0.29575507 0.2932328 -0.099197736 -395.106 0 1062800 -395.106 -395.106 -0.01641436 0.039404265 0.19127682 -0.27992417 -395.106 0 1062900 -395.106 -395.106 0.020953746 -0.039333554 0.11968576 -0.017490968 -395.106 0 1063000 -395.106 -395.106 0.00040944887 0.0075851223 -0.0098345152 0.0034777395 -395.106 0 1063100 -395.106 -395.106 -1.3459107e-05 -0.00014274646 0.0005706177 -0.00046824856 -395.106 0 1063200 -395.106 -395.106 -3.6122224e-07 -7.4313891e-07 -1.1459682e-06 8.0544036e-07 -395.106 0 1063300 -395.106 -395.106 -1.5833166e-08 -1.7654055e-08 -2.381276e-08 -6.0326821e-09 -395.106 0 1063359 -395.106 -395.106 2.3571608e-09 1.7674474e-09 2.3233134e-09 2.9807216e-09 -395.106 0 Loop time of 1.5886 on 1 procs for 964 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10170205 -395.106004324 -395.106004324 Force two-norm initial, final = 0.703736 5.82708e-12 Force max component initial, final = 0.627163 3.58285e-12 Final line search alpha, max atom move = 1 3.58285e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 84.05 Neigh | 0.080875 | 0.080875 | 0.080875 | 0.0 | 5.09 Comm | 0.050671 | 0.050671 | 0.050671 | 0.0 | 3.19 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.07 Other | | 0.1205 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063359 -395.19153 -395.19153 -224.74227 14.927962 -120.98997 -568.16482 -395.19153 0 1063400 -395.19608 -395.19608 -66.941258 -91.710415 -16.21364 -92.899721 -395.19608 0 1063500 -395.19626 -395.19626 -3.631932 0.62991055 -11.613539 0.087832084 -395.19626 0 1063600 -395.19627 -395.19627 -0.27026713 -0.29407096 -0.24962627 -0.26710415 -395.19627 0 1063700 -395.19627 -395.19627 -0.055564451 0.015640721 -0.02759897 -0.1547351 -395.19627 0 1063800 -395.19627 -395.19627 0.0083103068 0.024071472 0.0065379102 -0.0056784618 -395.19627 0 1063900 -395.19627 -395.19627 1.7142197e-05 0.00027789513 -3.0874682e-06 -0.00022338107 -395.19627 0 1064000 -395.19627 -395.19627 6.9463977e-08 -2.5788052e-07 1.1926047e-06 -7.2633221e-07 -395.19627 0 1064100 -395.19627 -395.19627 -3.1896038e-08 -2.813371e-08 -5.5909117e-08 -1.1645287e-08 -395.19627 0 1064200 -395.19627 -395.19627 1.8889671e-09 6.9447247e-09 -3.392601e-09 2.1147776e-09 -395.19627 0 1064241 -395.19627 -395.19627 -1.7545732e-08 -1.8733565e-08 -1.514361e-08 -1.8760022e-08 -395.19627 0 Loop time of 1.60786 on 1 procs for 882 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.191527582 -395.196265362 -395.196265362 Force two-norm initial, final = 0.72397 3.68685e-11 Force max component initial, final = 0.682556 2.25421e-11 Final line search alpha, max atom move = 1 2.25421e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3913 | 1.3913 | 1.3913 | 0.0 | 86.53 Neigh | 0.056497 | 0.056497 | 0.056497 | 0.0 | 3.51 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 1.97 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1272 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 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 : 1064241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064241 -395.27893 -395.27893 -309.07396 -213.3351 -120.38394 -593.50283 -395.27893 0 1064300 -395.28365 -395.28365 -2.1721555 4.6872088 -6.0448238 -5.1588515 -395.28365 0 1064400 -395.28382 -395.28382 -0.55809181 -1.1546296 -0.052101009 -0.46754484 -395.28382 0 1064500 -395.28382 -395.28382 -0.35473952 2.0820449 -0.88828923 -2.2579742 -395.28382 0 1064600 -395.28382 -395.28382 0.39855706 0.46840145 0.58817504 0.13909471 -395.28382 0 1064700 -395.28382 -395.28382 0.029157287 0.026859907 0.031892173 0.028719781 -395.28382 0 1064761 -395.28382 -395.28382 -0.013278789 -0.016808404 -0.0094694051 -0.013558557 -395.28382 0 Loop time of 0.821592 on 1 procs for 520 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.278933235 -395.283816536 -395.283816536 Force two-norm initial, final = 0.796344 2.83347e-05 Force max component initial, final = 0.712773 2.01782e-05 Final line search alpha, max atom move = 1 2.01782e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68651 | 0.68651 | 0.68651 | 0.0 | 83.56 Neigh | 0.044233 | 0.044233 | 0.044233 | 0.0 | 5.38 Comm | 0.019723 | 0.019723 | 0.019723 | 0.0 | 2.40 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.07046 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 Neighbor list builds = 83 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 : 1064761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064761 -395.35815 -395.35815 -351.44424 -388.27281 -100.26273 -565.79717 -395.35815 0 1064800 -395.36209 -395.36209 42.600122 32.891508 -22.592819 117.50168 -395.36209 0 1064900 -395.36225 -395.36225 -5.5913743 -10.938868 1.4603459 -7.2956012 -395.36225 0 1065000 -395.36225 -395.36225 -0.92788487 0.14677157 -1.5651514 -1.3652747 -395.36225 0 1065100 -395.36226 -395.36226 0.4134451 0.46700341 0.68422374 0.089108143 -395.36226 0 1065200 -395.36226 -395.36226 0.064340612 0.10434569 -0.038791946 0.12746809 -395.36226 0 1065276 -395.36226 -395.36226 0.00041523289 -0.0015942743 0.00072796454 0.0021120084 -395.36226 0 Loop time of 0.824121 on 1 procs for 515 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.358150677 -395.36225738 -395.36225738 Force two-norm initial, final = 0.85311 8.80593e-06 Force max component initial, final = 0.679229 2.53537e-06 Final line search alpha, max atom move = 1 2.53537e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69976 | 0.69976 | 0.69976 | 0.0 | 84.91 Neigh | 0.045876 | 0.045876 | 0.045876 | 0.0 | 5.57 Comm | 0.020693 | 0.020693 | 0.020693 | 0.0 | 2.51 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.0571 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 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 : 1065276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065276 -395.42054 -395.42054 -323.61037 -445.31414 -60.817305 -464.69967 -395.42054 0 1065300 -395.42294 -395.42294 -114.16982 -167.23599 -45.088318 -130.18515 -395.42294 0 1065400 -395.42321 -395.42321 -6.3079214 -2.663868 -9.0907385 -7.1691577 -395.42321 0 1065500 -395.42321 -395.42321 0.89336593 1.3250243 0.096531836 1.2585417 -395.42321 0 1065600 -395.42321 -395.42321 -0.59019225 0.15120671 -1.4441966 -0.47758682 -395.42321 0 1065700 -395.42321 -395.42321 -0.02395389 0.13246687 -0.31618541 0.11185687 -395.42321 0 1065800 -395.42321 -395.42321 -0.0036875737 -0.0041274336 -0.0021718867 -0.0047634008 -395.42321 0 1065900 -395.42321 -395.42321 -1.8844667e-07 2.4171075e-06 -4.4136806e-07 -2.5410795e-06 -395.42321 0 1066000 -395.42321 -395.42321 2.4155961e-08 3.1496732e-08 2.179135e-08 1.9179802e-08 -395.42321 0 1066045 -395.42321 -395.42321 1.2742686e-09 1.0803101e-09 1.5498968e-09 1.1925989e-09 -395.42321 0 Loop time of 1.12683 on 1 procs for 769 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420536257 -395.423208342 -395.423208342 Force two-norm initial, final = 0.789722 5.21399e-12 Force max component initial, final = 0.557627 1.85862e-12 Final line search alpha, max atom move = 1 1.85862e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96263 | 0.96263 | 0.96263 | 0.0 | 85.43 Neigh | 0.052016 | 0.052016 | 0.052016 | 0.0 | 4.62 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 2.55 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.08 Other | | 0.08243 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 94 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 : 1066045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066045 -395.4605 -395.4605 -232.05607 -370.86886 -14.847473 -310.45188 -395.4605 0 1066100 -395.46164 -395.46164 -34.309785 -14.531905 -32.460888 -55.936562 -395.46164 0 1066200 -395.46168 -395.46168 -1.5101475 1.609535 -3.8912355 -2.2487418 -395.46168 0 1066300 -395.46168 -395.46168 -0.043723424 0.066915294 -0.51575154 0.31766597 -395.46168 0 1066400 -395.46168 -395.46168 0.011916796 0.016364453 0.0098493726 0.0095365617 -395.46168 0 1066500 -395.46168 -395.46168 0.00033422362 0.00026262657 0.00023370856 0.00050633571 -395.46168 0 1066600 -395.46168 -395.46168 -5.3530361e-05 -8.0656186e-05 -0.00012615762 4.6222727e-05 -395.46168 0 1066700 -395.46168 -395.46168 -8.9601923e-06 5.7866974e-07 1.6085672e-06 -2.9067814e-05 -395.46168 0 1066716 -395.46168 -395.46168 -1.584663e-05 -2.5056055e-05 -1.9741032e-05 -2.7428043e-06 -395.46168 0 Loop time of 0.992792 on 1 procs for 671 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460504674 -395.461678882 -395.461678882 Force two-norm initial, final = 0.587819 3.87866e-08 Force max component initial, final = 0.444859 3.00565e-08 Final line search alpha, max atom move = 1 3.00565e-08 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84447 | 0.84447 | 0.84447 | 0.0 | 85.06 Neigh | 0.036142 | 0.036142 | 0.036142 | 0.0 | 3.64 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 2.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.08 Other | | 0.08625 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 64 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 : 1066716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066716 -395.47708 -395.47708 -89.901446 -201.13927 39.729237 -108.29431 -395.47708 0 1066800 -395.47726 -395.47726 -0.48085889 -3.6335585 2.2044817 -0.013499875 -395.47726 0 1066900 -395.47726 -395.47726 1.6776693 0.7360006 1.9788208 2.3181863 -395.47726 0 1067000 -395.47726 -395.47726 0.10352342 0.027954518 0.34585283 -0.06323709 -395.47726 0 1067100 -395.47726 -395.47726 -8.8354058e-05 -0.0017037732 0.00040024462 0.0010384664 -395.47726 0 1067200 -395.47726 -395.47726 -6.128364e-07 1.761881e-05 -8.9228596e-06 -1.053446e-05 -395.47726 0 1067300 -395.47726 -395.47726 -2.0974397e-08 3.8881287e-10 -1.3250076e-08 -5.0061928e-08 -395.47726 0 1067400 -395.47726 -395.47726 4.0003625e-09 4.0611022e-09 2.1595288e-09 5.7804566e-09 -395.47726 0 1067489 -395.47726 -395.47726 6.4922492e-09 6.4989332e-09 7.1277573e-09 5.8500572e-09 -395.47726 0 Loop time of 1.12997 on 1 procs for 773 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477075087 -395.477260173 -395.477260173 Force two-norm initial, final = 0.279868 1.4442e-11 Force max component initial, final = 0.241198 8.54482e-12 Final line search alpha, max atom move = 1 8.54482e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98927 | 0.98927 | 0.98927 | 0.0 | 87.55 Neigh | 0.0099339 | 0.0099339 | 0.0099339 | 0.0 | 0.88 Comm | 0.02687 | 0.02687 | 0.02687 | 0.0 | 2.38 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.1028 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1067489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067489 -395.47132 -395.47132 60.246135 -11.430224 101.11887 91.049762 -395.47132 0 1067500 -395.47143 -395.47143 -59.260163 -79.304039 -59.630261 -38.846189 -395.47143 0 1067600 -395.47147 -395.47147 2.0893902 3.2716351 0.85242994 2.1441057 -395.47147 0 1067700 -395.47147 -395.47147 -2.0264822 -2.9777511 -1.5315344 -1.5701612 -395.47147 0 1067800 -395.47147 -395.47147 -0.056104517 -0.21139658 0.019292125 0.023790908 -395.47147 0 1067900 -395.47147 -395.47147 -0.0095891958 0.037218545 -0.063622174 -0.0023639585 -395.47147 0 1068000 -395.47147 -395.47147 0.0052883756 0.0049030616 0.0042584079 0.0067036574 -395.47147 0 1068100 -395.47147 -395.47147 3.0715716e-08 -8.7162829e-08 3.935792e-07 -2.1426922e-07 -395.47147 0 1068200 -395.47147 -395.47147 8.3968637e-08 6.7635054e-08 2.9827049e-08 1.5444381e-07 -395.47147 0 1068300 -395.47147 -395.47147 1.4412929e-08 1.9456841e-08 1.3457526e-08 1.032442e-08 -395.47147 0 1068303 -395.47147 -395.47147 7.6149572e-10 4.4976488e-11 8.8095513e-10 1.3585556e-09 -395.47147 0 Loop time of 1.22842 on 1 procs for 814 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.471318853 -395.471466524 -395.471466524 Force two-norm initial, final = 0.16731 2.92329e-12 Force max component initial, final = 0.121244 1.62895e-12 Final line search alpha, max atom move = 1 1.62895e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 86.17 Neigh | 0.017555 | 0.017555 | 0.017555 | 0.0 | 1.43 Comm | 0.028523 | 0.028523 | 0.028523 | 0.0 | 2.32 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Other | | 0.1226 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 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 : 1068303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068303 -395.44434 -395.44434 175.33724 126.31671 168.43377 231.26124 -395.44434 0 1068400 -395.44486 -395.44486 -0.39646942 -0.21027606 -1.0413478 0.062215606 -395.44486 0 1068500 -395.44487 -395.44487 -0.035295667 -0.039949717 -0.013786059 -0.052151225 -395.44487 0 1068600 -395.44487 -395.44487 0.033012498 0.026698078 0.037553865 0.034785549 -395.44487 0 1068700 -395.44487 -395.44487 0.006161257 0.013660826 0.022970565 -0.01814762 -395.44487 0 1068800 -395.44487 -395.44487 -0.00030391769 -0.00022553208 -0.00038967766 -0.00029654331 -395.44487 0 1068900 -395.44487 -395.44487 -1.6482653e-06 -1.7672898e-06 -1.8647114e-06 -1.3127945e-06 -395.44487 0 1069000 -395.44487 -395.44487 -1.2691997e-10 2.0392579e-08 -4.3495988e-08 2.2722649e-08 -395.44487 0 1069100 -395.44487 -395.44487 -7.799758e-11 -9.2013191e-10 -1.1123856e-09 1.7985247e-09 -395.44487 0 1069112 -395.44487 -395.44487 6.7714013e-09 3.5951024e-09 4.72636e-09 1.1992741e-08 -395.44487 0 Loop time of 0.991054 on 1 procs for 809 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.444340865 -395.444870222 -395.444870222 Force two-norm initial, final = 0.380649 1.82706e-11 Force max component initial, final = 0.277307 1.43816e-11 Final line search alpha, max atom move = 1 1.43816e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83314 | 0.83314 | 0.83314 | 0.0 | 84.07 Neigh | 0.039819 | 0.039819 | 0.039819 | 0.0 | 4.02 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 2.67 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.09069 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 60 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 : 1069112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069112 -395.39752 -395.39752 229.63772 168.34335 214.86364 305.70617 -395.39752 0 1069200 -395.39835 -395.39835 -0.28338824 1.6479528 -1.7504354 -0.74768219 -395.39835 0 1069300 -395.39837 -395.39837 0.34047748 -0.94650029 0.36128273 1.60665 -395.39837 0 1069400 -395.39837 -395.39837 0.016169675 -0.1262899 0.19448918 -0.019690253 -395.39837 0 1069500 -395.39837 -395.39837 -0.17093889 -0.08714042 -0.23758415 -0.1880921 -395.39837 0 1069600 -395.39837 -395.39837 -0.10128884 -0.1232038 -0.081640365 -0.099022362 -395.39837 0 1069700 -395.39837 -395.39837 -0.037880104 -0.054374976 -0.032213448 -0.027051887 -395.39837 0 1069800 -395.39837 -395.39837 -0.0037025401 0.01156555 -0.028648078 0.005974908 -395.39837 0 1069900 -395.39837 -395.39837 0.00026398983 0.00027933218 0.00016139282 0.0003512445 -395.39837 0 1070000 -395.39837 -395.39837 -2.944634e-08 -6.4823491e-06 3.2867507e-07 6.065335e-06 -395.39837 0 1070100 -395.39837 -395.39837 1.2106926e-08 2.9374017e-08 -1.5567784e-08 2.2514546e-08 -395.39837 0 1070200 -395.39837 -395.39837 -1.1512263e-09 -1.4744554e-09 -7.8215485e-10 -1.1970687e-09 -395.39837 0 1070275 -395.39837 -395.39837 3.7394913e-10 -2.8025165e-10 -2.5551863e-10 1.6576177e-09 -395.39837 0 Loop time of 1.43187 on 1 procs for 1163 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.39752469 -395.39837276 -395.39837276 Force two-norm initial, final = 0.498107 2.1981e-12 Force max component initial, final = 0.36665 1.98826e-12 Final line search alpha, max atom move = 1 1.98826e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 86.86 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 2.54 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 2.54 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.08 Other | | 0.1141 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 Neighbor list builds = 66 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 : 1070275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070275 -395.33612 -395.33612 262.14672 175.88482 229.17693 381.37842 -395.33612 0 1070300 -395.33744 -395.33744 0.026030489 5.3434296 -7.5740452 2.308707 -395.33744 0 1070400 -395.33761 -395.33761 0.52302298 -0.036713641 0.85692204 0.74886053 -395.33761 0 1070500 -395.33761 -395.33761 0.30710921 0.32535229 0.60019204 -0.0042166894 -395.33761 0 1070600 -395.33761 -395.33761 0.044976329 0.005790357 -0.030253515 0.15939214 -395.33761 0 1070700 -395.33761 -395.33761 0.0095058503 0.010272465 0.022937304 -0.0046922175 -395.33761 0 1070800 -395.33761 -395.33761 0.01284548 0.0044358025 -0.036649236 0.070749874 -395.33761 0 1070900 -395.33761 -395.33761 0.00090188913 -0.0013862919 0.0018231 0.0022688593 -395.33761 0 1071000 -395.33761 -395.33761 2.5203305e-05 0.00010646106 0.00012241087 -0.00015326201 -395.33761 0 1071100 -395.33761 -395.33761 -8.8982196e-06 -1.0409529e-05 -6.6672298e-06 -9.6178996e-06 -395.33761 0 1071200 -395.33761 -395.33761 1.6951381e-08 5.1806742e-09 2.8309411e-08 1.7364059e-08 -395.33761 0 1071219 -395.33761 -395.33761 -1.2205843e-08 -1.2781589e-08 -1.759021e-08 -6.245729e-09 -395.33761 0 Loop time of 1.17959 on 1 procs for 944 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.336121663 -395.337611388 -395.337611388 Force two-norm initial, final = 0.583371 2.77557e-11 Force max component initial, final = 0.457532 2.11086e-11 Final line search alpha, max atom move = 1 2.11086e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 86.57 Neigh | 0.034324 | 0.034324 | 0.034324 | 0.0 | 2.91 Comm | 0.030988 | 0.030988 | 0.030988 | 0.0 | 2.63 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.08 Other | | 0.09195 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 66 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 : 1071219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071219 -395.27192 -395.27192 291.63873 197.83647 231.51832 445.5614 -395.27192 0 1071300 -395.27418 -395.27418 -2.4655116 -4.3338866 -2.463757 -0.59889132 -395.27418 0 1071400 -395.27421 -395.27421 -0.054057589 -0.66262515 0.33128533 0.16916705 -395.27421 0 1071500 -395.27421 -395.27421 0.015175488 0.027449097 0.046979804 -0.028902437 -395.27421 0 1071600 -395.27421 -395.27421 0.00086326942 0.036340344 -0.011976598 -0.021773938 -395.27421 0 1071700 -395.27421 -395.27421 -0.00098748699 -0.0014578212 -0.00072929542 -0.00077534433 -395.27421 0 1071800 -395.27421 -395.27421 -3.6037982e-07 1.7709174e-05 -4.4185376e-05 2.5395062e-05 -395.27421 0 1071861 -395.27421 -395.27421 1.5439425e-07 -5.5277865e-07 5.4928814e-07 4.6667327e-07 -395.27421 0 Loop time of 0.889285 on 1 procs for 642 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271918379 -395.274212241 -395.274212241 Force two-norm initial, final = 0.660175 1.10229e-09 Force max component initial, final = 0.534708 6.63585e-10 Final line search alpha, max atom move = 1 6.63585e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75287 | 0.75287 | 0.75287 | 0.0 | 84.66 Neigh | 0.039761 | 0.039761 | 0.039761 | 0.0 | 4.47 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 2.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.07 Other | | 0.07445 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071861 -395.21402 -395.21402 227.08162 122.28601 213.7596 345.19926 -395.21402 0 1071900 -395.21529 -395.21529 -9.9708515 -24.030137 -2.192022 -3.6903951 -395.21529 0 1072000 -395.21538 -395.21538 -1.3680766 -1.6845087 -0.26022277 -2.1594983 -395.21538 0 1072100 -395.21538 -395.21538 -1.9766399 -1.4388572 -2.5376297 -1.953433 -395.21538 0 1072200 -395.21538 -395.21538 -0.19551954 -0.28330945 -0.075650976 -0.22759819 -395.21538 0 1072300 -395.21538 -395.21538 -0.061108191 -0.088874543 0.19732229 -0.29177231 -395.21538 0 1072400 -395.21538 -395.21538 6.816287e-07 -0.00018524813 -0.00018011634 0.00036740935 -395.21538 0 1072500 -395.21538 -395.21538 -2.3522793e-06 -2.2363965e-06 -1.9127084e-06 -2.9077331e-06 -395.21538 0 1072600 -395.21538 -395.21538 3.4015318e-08 -5.7336095e-08 9.5672254e-08 6.3709794e-08 -395.21538 0 1072683 -395.21538 -395.21538 3.4256429e-09 2.269732e-09 -5.3441056e-09 1.3351302e-08 -395.21538 0 Loop time of 1.20343 on 1 procs for 822 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214015662 -395.215380951 -395.215380951 Force two-norm initial, final = 0.517974 1.83456e-11 Force max component initial, final = 0.414429 1.60302e-11 Final line search alpha, max atom move = 1 1.60302e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 88.54 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 2.19 Comm | 0.026011 | 0.026011 | 0.026011 | 0.0 | 2.16 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.08456 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 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 : 1072683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072683 -395.16381 -395.16381 152.43515 48.486474 162.91442 245.90456 -395.16381 0 1072700 -395.16434 -395.16434 -11.871475 47.507261 -68.279483 -14.842204 -395.16434 0 1072800 -395.16447 -395.16447 -0.22017935 -2.8264135 2.309642 -0.14376659 -395.16447 0 1072900 -395.16448 -395.16448 -0.016835868 0.053483219 -0.12889666 0.024905838 -395.16448 0 1073000 -395.16448 -395.16448 -0.0034197716 -0.049840387 0.052582082 -0.01300101 -395.16448 0 1073100 -395.16448 -395.16448 0.00070580712 0.00087115278 0.00037597712 0.00087029144 -395.16448 0 1073200 -395.16448 -395.16448 2.0342539e-06 -3.3936516e-05 1.9206955e-05 2.0832322e-05 -395.16448 0 1073300 -395.16448 -395.16448 2.0431835e-08 1.7972061e-08 -6.7316509e-09 5.0055094e-08 -395.16448 0 1073389 -395.16448 -395.16448 -2.1545082e-10 -6.7449801e-10 -2.7754573e-10 3.0569128e-10 -395.16448 0 Loop time of 1.7189 on 1 procs for 706 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163814194 -395.164476426 -395.164476426 Force two-norm initial, final = 0.364242 1.61176e-12 Force max component initial, final = 0.295316 8.1024e-13 Final line search alpha, max atom move = 1 8.1024e-13 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4812 | 1.4812 | 1.4812 | 0.0 | 86.17 Neigh | 0.031754 | 0.031754 | 0.031754 | 0.0 | 1.85 Comm | 0.059549 | 0.059549 | 0.059549 | 0.0 | 3.46 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.1455 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 1073389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073389 -395.12619 -395.12619 89.008538 7.425903 87.000189 172.59952 -395.12619 0 1073400 -395.12638 -395.12638 25.772014 98.05491 39.033902 -59.77277 -395.12638 0 1073500 -395.12647 -395.12647 2.0437985 2.6840114 5.0481079 -1.6007238 -395.12647 0 1073600 -395.12647 -395.12647 -0.4634192 -0.7719637 -0.32147438 -0.2968195 -395.12647 0 1073700 -395.12647 -395.12647 -0.0256341 -0.025432122 -0.031893038 -0.019577142 -395.12647 0 1073779 -395.12647 -395.12647 0.00021825906 0.00032371972 0.0054749973 -0.0051439398 -395.12647 0 Loop time of 0.624957 on 1 procs for 390 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126186107 -395.12647287 -395.12647287 Force two-norm initial, final = 0.235094 2.53434e-05 Force max component initial, final = 0.20733 6.57752e-06 Final line search alpha, max atom move = 1 6.57752e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4829 | 0.4829 | 0.4829 | 0.0 | 77.27 Neigh | 0.051204 | 0.051204 | 0.051204 | 0.0 | 8.19 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 2.34 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.07 Other | | 0.07569 | | | 12.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 36 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 : 1073779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073779 -395.1051 -395.1051 27.9123 -18.895936 -1.1248042 103.75764 -395.1051 0 1073800 -395.10516 -395.10516 -14.106377 -3.591084 -24.927719 -13.800328 -395.10516 0 1073900 -395.10517 -395.10517 0.66644559 -0.36407723 1.4199726 0.94344137 -395.10517 0 1074000 -395.10517 -395.10517 0.31756867 -0.10054028 0.88933896 0.16390732 -395.10517 0 1074100 -395.10518 -395.10518 0.2288402 0.53198381 -0.067172548 0.22170934 -395.10518 0 1074200 -395.10518 -395.10518 -0.00040080338 -0.0087929053 -0.0041180137 0.011708509 -395.10518 0 1074300 -395.10518 -395.10518 0.0001754606 0.00030957631 0.00015674173 6.0063763e-05 -395.10518 0 1074400 -395.10518 -395.10518 -2.9465265e-06 1.4719044e-05 -7.9346417e-05 5.5787794e-05 -395.10518 0 1074500 -395.10518 -395.10518 3.0615747e-06 4.2275618e-06 3.9482387e-06 1.0089235e-06 -395.10518 0 1074600 -395.10518 -395.10518 7.0445651e-09 1.4467836e-08 8.0967893e-09 -1.43093e-09 -395.10518 0 1074633 -395.10518 -395.10518 -1.0116633e-09 -5.0857107e-10 -1.4212071e-09 -1.1052118e-09 -395.10518 0 Loop time of 1.38296 on 1 procs for 854 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105100382 -395.105175261 -395.105175261 Force two-norm initial, final = 0.127523 2.46887e-12 Force max component initial, final = 0.124654 1.7076e-12 Final line search alpha, max atom move = 1 1.7076e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2482 | 1.2482 | 1.2482 | 0.0 | 90.25 Neigh | 0.014844 | 0.014844 | 0.014844 | 0.0 | 1.07 Comm | 0.02866 | 0.02866 | 0.02866 | 0.0 | 2.07 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.09012 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24003 ave 24003 max 24003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24003 Ave neighs/atom = 206.922 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074633 -395.10151 -395.10151 -36.772855 -48.627408 -90.247285 28.556128 -395.10151 0 1074700 -395.10157 -395.10157 0.086046991 -0.47249966 1.5089796 -0.77833892 -395.10157 0 1074800 -395.10157 -395.10157 -0.23893072 -0.14166932 -0.24506885 -0.330054 -395.10157 0 1074900 -395.10157 -395.10157 -0.15060968 0.10656183 -0.20083045 -0.35756041 -395.10157 0 1075000 -395.10157 -395.10157 0.16272077 -0.77958366 0.56376707 0.70397891 -395.10157 0 1075100 -395.10157 -395.10157 0.0024631494 0.0050678059 0.00032576542 0.0019958769 -395.10157 0 1075200 -395.10157 -395.10157 -2.2571869e-06 -1.0353186e-05 -5.4540189e-05 5.8121814e-05 -395.10157 0 1075267 -395.10157 -395.10157 -3.3228736e-06 -2.0520011e-06 -5.9808286e-06 -1.9357911e-06 -395.10157 0 Loop time of 1.5348 on 1 procs for 634 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101513635 -395.101570433 -395.101570433 Force two-norm initial, final = 0.129978 1.07077e-08 Force max component initial, final = 0.108429 7.18598e-09 Final line search alpha, max atom move = 1 7.18598e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 92.39 Neigh | 0.0070887 | 0.0070887 | 0.0070887 | 0.0 | 0.46 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 1.32 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.05 Other | | 0.08858 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1075267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075267 -395.11341 -395.11341 -108.51666 -96.300034 -167.29394 -61.956012 -395.11341 0 1075300 -395.11369 -395.11369 3.1346388 1.923904 4.8693985 2.6106139 -395.11369 0 1075400 -395.1137 -395.1137 0.5050834 0.46846211 0.51303093 0.53375717 -395.1137 0 1075500 -395.11371 -395.11371 -0.0076526068 -0.008908799 -0.0076817895 -0.0063672318 -395.11371 0 1075600 -395.11371 -395.11371 -3.5145689e-06 -4.4790268e-06 -1.8951923e-06 -4.1694877e-06 -395.11371 0 1075700 -395.11371 -395.11371 -1.6075486e-09 -5.8338362e-09 5.8255427e-09 -4.8143523e-09 -395.11371 0 1075750 -395.11371 -395.11371 -6.2585347e-10 -1.5892193e-09 7.112686e-10 -9.996097e-10 -395.11371 0 Loop time of 0.595308 on 1 procs for 483 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113412417 -395.113705441 -395.113705441 Force two-norm initial, final = 0.248631 5.29909e-12 Force max component initial, final = 0.200985 1.90906e-12 Final line search alpha, max atom move = 1 1.90906e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49533 | 0.49533 | 0.49533 | 0.0 | 83.21 Neigh | 0.036472 | 0.036472 | 0.036472 | 0.0 | 6.13 Comm | 0.015928 | 0.015928 | 0.015928 | 0.0 | 2.68 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.08 Other | | 0.04699 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075750 -395.13718 -395.13718 -183.32839 -163.04394 -215.41606 -171.52515 -395.13718 0 1075800 -395.13802 -395.13802 2.269436 2.3807842 -2.4274979 6.8550217 -395.13802 0 1075900 -395.13805 -395.13805 -3.0196431 7.3588722 -0.43538031 -15.982421 -395.13805 0 1076000 -395.13806 -395.13806 -0.91820913 -1.1618088 -0.94735058 -0.64546798 -395.13806 0 1076100 -395.13806 -395.13806 0.003045796 0.0032263599 0.0043325163 0.0015785119 -395.13806 0 1076200 -395.13806 -395.13806 -3.7147858e-08 -1.7274174e-06 -2.9519951e-07 1.9111733e-06 -395.13806 0 1076300 -395.13806 -395.13806 1.3086365e-08 -7.2780543e-07 -2.6405264e-08 7.9346979e-07 -395.13806 0 1076400 -395.13806 -395.13806 -8.7567005e-11 4.3512591e-10 3.9789511e-10 -1.095722e-09 -395.13806 0 1076453 -395.13806 -395.13806 -1.9884931e-10 7.3729544e-11 1.3293182e-10 -8.0320929e-10 -395.13806 0 Loop time of 0.957229 on 1 procs for 703 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137177501 -395.138058023 -395.138058023 Force two-norm initial, final = 0.392737 1.50252e-12 Force max component initial, final = 0.258752 9.64594e-13 Final line search alpha, max atom move = 1 9.64594e-13 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84177 | 0.84177 | 0.84177 | 0.0 | 87.94 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 2.70 Comm | 0.022539 | 0.022539 | 0.022539 | 0.0 | 2.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.07 Other | | 0.06622 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 52 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 : 1076453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076453 -395.17038 -395.17038 -253.66092 -233.91219 -230.07501 -296.99557 -395.17038 0 1076500 -395.17218 -395.17218 -11.315728 -5.0909799 0.50503115 -29.361236 -395.17218 0 1076600 -395.17226 -395.17226 -1.0086879 -3.2314778 -1.0236701 1.2290842 -395.17226 0 1076700 -395.17226 -395.17226 -0.32811906 -0.35742692 -0.302286 -0.32464426 -395.17226 0 1076800 -395.17226 -395.17226 -0.11449208 -0.067147482 -0.23048633 -0.045842433 -395.17226 0 1076900 -395.17226 -395.17226 -0.00010579914 -0.0066433533 -0.001443702 0.0077696579 -395.17226 0 1077000 -395.17226 -395.17226 -8.0153077e-05 -0.0033104642 0.0018180462 0.0012519588 -395.17226 0 1077100 -395.17226 -395.17226 -1.1112255e-07 -2.8390617e-06 1.0089316e-06 1.4967624e-06 -395.17226 0 1077200 -395.17226 -395.17226 2.6557208e-06 3.3797114e-06 3.8809356e-06 7.0651543e-07 -395.17226 0 1077300 -395.17226 -395.17226 6.4554234e-09 -1.2387159e-08 1.0716964e-08 2.1036465e-08 -395.17226 0 1077400 -395.17226 -395.17226 -1.0063922e-09 -3.6459089e-10 -1.901345e-09 -7.5324086e-10 -395.17226 0 1077427 -395.17226 -395.17226 5.4956576e-10 6.1762889e-10 1.3016522e-09 -2.7058377e-10 -395.17226 0 Loop time of 1.19409 on 1 procs for 974 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170381593 -395.172258342 -395.172258342 Force two-norm initial, final = 0.543919 2.01418e-12 Force max component initial, final = 0.356633 1.56241e-12 Final line search alpha, max atom move = 1 1.56241e-12 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0398 | 1.0398 | 1.0398 | 0.0 | 87.08 Neigh | 0.031567 | 0.031567 | 0.031567 | 0.0 | 2.64 Comm | 0.030174 | 0.030174 | 0.030174 | 0.0 | 2.53 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.08 Other | | 0.0913 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 1077427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077427 -395.20899 -395.20899 -233.04807 -194.98934 -232.40989 -271.74499 -395.20899 0 1077500 -395.21024 -395.21024 -3.0866701 -5.100996 0.71134419 -4.8703585 -395.21024 0 1077600 -395.21025 -395.21025 -0.52660709 1.5347772 -0.78771121 -2.3268872 -395.21025 0 1077700 -395.21025 -395.21025 -0.30783346 0.59291565 -0.32277043 -1.1936456 -395.21025 0 1077800 -395.21026 -395.21026 0.12569265 0.035685547 0.20032304 0.14106936 -395.21026 0 1077900 -395.21026 -395.21026 0.37859675 0.32100678 0.30582509 0.50895837 -395.21026 0 1078000 -395.21026 -395.21026 -0.077662749 -0.12515724 -0.083651968 -0.024179038 -395.21026 0 1078100 -395.21026 -395.21026 0.03007158 0.034766134 0.027302977 0.02814563 -395.21026 0 1078200 -395.21026 -395.21026 0.00064552337 0.00073137026 0.0010256891 0.0001795108 -395.21026 0 1078300 -395.21026 -395.21026 1.0423687e-06 8.2519309e-07 1.6123629e-06 6.8955003e-07 -395.21026 0 1078400 -395.21026 -395.21026 5.3573411e-08 5.6195846e-08 2.9741654e-08 7.4782734e-08 -395.21026 0 1078496 -395.21026 -395.21026 -4.4810192e-09 1.1404715e-10 -6.6229704e-09 -6.9341345e-09 -395.21026 0 Loop time of 1.97745 on 1 procs for 1069 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.208987797 -395.210255824 -395.210255824 Force two-norm initial, final = 0.499153 1.26833e-11 Force max component initial, final = 0.326177 8.32168e-12 Final line search alpha, max atom move = 1 8.32168e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7347 | 1.7347 | 1.7347 | 0.0 | 87.72 Neigh | 0.018761 | 0.018761 | 0.018761 | 0.0 | 0.95 Comm | 0.062641 | 0.062641 | 0.062641 | 0.0 | 3.17 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.016737 | 0.016737 | 0.016737 | 0.0 | 0.85 Other | | 0.1444 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 1078496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078496 -395.24013 -395.24013 -178.67359 -129.45404 -218.20384 -188.36289 -395.24013 0 1078500 -395.24042 -395.24042 -300.34167 -342.94783 -213.19732 -344.87986 -395.24042 0 1078600 -395.24069 -395.24069 0.16039657 0.084214411 0.21803103 0.17894427 -395.24069 0 1078700 -395.24069 -395.24069 0.032081398 0.10030652 -0.093903191 0.089840869 -395.24069 0 1078800 -395.24069 -395.24069 0.0001247042 0.0040527812 0.01246367 -0.016142338 -395.24069 0 1078900 -395.24069 -395.24069 -4.3032429e-05 -3.4275845e-05 -5.0920652e-05 -4.3900791e-05 -395.24069 0 1079000 -395.24069 -395.24069 -6.7510056e-08 -2.1689931e-07 -6.7712694e-08 8.2081837e-08 -395.24069 0 1079100 -395.24069 -395.24069 -1.0842449e-08 -6.4411131e-09 -1.4932098e-08 -1.1154136e-08 -395.24069 0 1079135 -395.24069 -395.24069 4.8706366e-10 1.3321072e-09 2.6704218e-10 -1.3795842e-10 -395.24069 0 Loop time of 0.91891 on 1 procs for 639 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240134677 -395.240690464 -395.240690464 Force two-norm initial, final = 0.385017 2.33209e-12 Force max component initial, final = 0.261823 1.59802e-12 Final line search alpha, max atom move = 1 1.59802e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74724 | 0.74724 | 0.74724 | 0.0 | 81.32 Neigh | 0.053044 | 0.053044 | 0.053044 | 0.0 | 5.77 Comm | 0.033246 | 0.033246 | 0.033246 | 0.0 | 3.62 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.07 Other | | 0.0846 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079135 -395.25747 -395.25747 -119.64475 -53.27604 -171.31091 -134.3473 -395.25747 0 1079200 -395.25775 -395.25775 9.0716484 11.3912 4.8572417 10.966503 -395.25775 0 1079300 -395.25776 -395.25776 -0.16191074 -0.24587456 -0.15384464 -0.086013019 -395.25776 0 1079400 -395.25776 -395.25776 -0.12601649 -0.23691411 -0.15960535 0.018469999 -395.25776 0 1079500 -395.25776 -395.25776 0.31941937 0.40515563 0.34458148 0.20852099 -395.25776 0 1079600 -395.25776 -395.25776 0.0003028551 0.024576282 -0.0111496 -0.012518117 -395.25776 0 1079700 -395.25776 -395.25776 0.049300402 0.039141341 0.093240385 0.015519478 -395.25776 0 1079800 -395.25776 -395.25776 -0.00062065346 0.0032822214 -0.00087188704 -0.0042722947 -395.25776 0 1079900 -395.25776 -395.25776 0.0036600852 0.0051675999 0.0048360646 0.00097659125 -395.25776 0 1080000 -395.25776 -395.25776 6.4500417e-07 5.9839474e-07 1.6695671e-06 -3.3294937e-07 -395.25776 0 1080100 -395.25776 -395.25776 3.7691919e-09 2.0983076e-09 3.2975716e-09 5.9116964e-09 -395.25776 0 1080189 -395.25776 -395.25776 4.6937006e-10 -1.6220628e-09 -1.7720685e-10 3.2073798e-09 -395.25776 0 Loop time of 1.53325 on 1 procs for 1054 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257472566 -395.257762068 -395.257762068 Force two-norm initial, final = 0.272906 5.2599e-12 Force max component initial, final = 0.205505 3.84724e-12 Final line search alpha, max atom move = 1 3.84724e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 85.39 Neigh | 0.022397 | 0.022397 | 0.022397 | 0.0 | 1.46 Comm | 0.034548 | 0.034548 | 0.034548 | 0.0 | 2.25 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.1658 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080189 -395.26034 -395.26034 -35.350421 70.249471 -117.82998 -58.470757 -395.26034 0 1080200 -395.26041 -395.26041 11.606662 7.1737322 7.8124361 19.833818 -395.26041 0 1080300 -395.26043 -395.26043 -0.0071996044 -0.016929161 0.12041613 -0.12508578 -395.26043 0 1080400 -395.26043 -395.26043 -0.10604695 -0.078430397 -0.14209008 -0.097620368 -395.26043 0 1080469 -395.26043 -395.26043 0.00069481791 0.0010632607 -0.00093005834 0.0019512514 -395.26043 0 Loop time of 0.664018 on 1 procs for 280 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260341341 -395.260427142 -395.260427142 Force two-norm initial, final = 0.180304 1.38739e-05 Force max component initial, final = 0.141325 3.17913e-06 Final line search alpha, max atom move = 1 3.17913e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6007 | 0.6007 | 0.6007 | 0.0 | 90.46 Neigh | 0.010823 | 0.010823 | 0.010823 | 0.0 | 1.63 Comm | 0.0092244 | 0.0092244 | 0.0092244 | 0.0 | 1.39 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.05 Other | | 0.04289 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24150 ave 24150 max 24150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24150 Ave neighs/atom = 208.19 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 : 1080469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080469 -395.24762 -395.24762 80.168973 231.90728 -70.243711 78.843346 -395.24762 0 1080500 -395.24778 -395.24778 -5.3770496 -3.0142695 -17.194933 4.0780538 -395.24778 0 1080600 -395.24779 -395.24779 -0.16401192 -0.06862565 -0.32637164 -0.097038467 -395.24779 0 1080700 -395.24779 -395.24779 -0.22555247 -0.10401737 -0.39225353 -0.18038652 -395.24779 0 1080800 -395.24779 -395.24779 -0.15555334 -0.19329675 0.013684516 -0.28704778 -395.24779 0 1080900 -395.24779 -395.24779 -0.038297964 -0.049438792 -0.03571842 -0.02973668 -395.24779 0 1081000 -395.24779 -395.24779 0.00094885722 0.002803229 0.0027691041 -0.0027257614 -395.24779 0 1081100 -395.24779 -395.24779 2.3422406e-05 1.859466e-05 0.00010429973 -5.2627177e-05 -395.24779 0 1081200 -395.24779 -395.24779 4.5631072e-07 4.610391e-07 4.9902731e-07 4.0886577e-07 -395.24779 0 1081300 -395.24779 -395.24779 2.0522099e-09 5.7505046e-09 1.6138218e-09 -1.2076966e-09 -395.24779 0 1081301 -395.24779 -395.24779 2.3913926e-08 -1.0228138e-08 1.6380828e-08 6.5589087e-08 -395.24779 0 Loop time of 0.948139 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247623898 -395.247793906 -395.247793906 Force two-norm initial, final = 0.30719 8.29371e-11 Force max component initial, final = 0.278133 7.86689e-11 Final line search alpha, max atom move = 1 7.86689e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8297 | 0.8297 | 0.8297 | 0.0 | 87.51 Neigh | 0.011351 | 0.011351 | 0.011351 | 0.0 | 1.20 Comm | 0.026261 | 0.026261 | 0.026261 | 0.0 | 2.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.07981 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 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 : 1081301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081301 -395.21681 -395.21681 212.55623 396.11388 -20.539619 262.09443 -395.21681 0 1081400 -395.21789 -395.21789 0.31477076 -0.39484958 -1.4334314 2.7725933 -395.21789 0 1081500 -395.21791 -395.21791 0.25728817 0.23282891 0.049377291 0.4896583 -395.21791 0 1081600 -395.21791 -395.21791 0.50987135 0.31155705 0.69610147 0.52195554 -395.21791 0 1081700 -395.21791 -395.21791 -0.3462729 -0.48313481 -0.25142235 -0.30426154 -395.21791 0 1081800 -395.21791 -395.21791 -0.087866729 -0.26707248 -0.14873262 0.15220491 -395.21791 0 1081900 -395.21791 -395.21791 -0.0045849222 -0.0065516397 0.0071175238 -0.014320651 -395.21791 0 1082000 -395.21791 -395.21791 -0.00031088118 -0.001595884 0.00116031 -0.00049706959 -395.21791 0 1082100 -395.21791 -395.21791 1.1358789e-07 -3.8521516e-07 4.5387425e-07 2.7210457e-07 -395.21791 0 1082159 -395.21791 -395.21791 4.2103127e-09 -3.0631197e-09 -1.0148751e-08 2.5842809e-08 -395.21791 0 Loop time of 1.0067 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.216806407 -395.217910456 -395.217910456 Force two-norm initial, final = 0.577757 3.50568e-11 Force max component initial, final = 0.475124 3.10017e-11 Final line search alpha, max atom move = 1 3.10017e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85041 | 0.85041 | 0.85041 | 0.0 | 84.48 Neigh | 0.044509 | 0.044509 | 0.044509 | 0.0 | 4.42 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.86 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.08 Other | | 0.08198 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24172 ave 24172 max 24172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24172 Ave neighs/atom = 208.379 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 : 1082159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082159 -395.1684 -395.1684 300.99609 462.18818 26.496537 414.30354 -395.1684 0 1082200 -395.17084 -395.17084 -10.488197 -13.405968 -14.298999 -3.7596249 -395.17084 0 1082300 -395.17102 -395.17102 -6.0481535 -4.2241564 -6.0657822 -7.8545219 -395.17102 0 1082400 -395.17102 -395.17102 -0.14405681 -0.1966975 -0.08887992 -0.14659301 -395.17102 0 1082500 -395.17102 -395.17102 -0.046265271 0.002191645 -0.09005054 -0.050936918 -395.17102 0 1082600 -395.17102 -395.17102 0.0025937844 0.0026964844 0.0026721991 0.0024126698 -395.17102 0 1082700 -395.17102 -395.17102 -0.0011674248 -0.0015068311 -0.0011588139 -0.00083662938 -395.17102 0 1082800 -395.17102 -395.17102 -7.4067077e-10 2.1047607e-07 4.6653092e-07 -6.79229e-07 -395.17102 0 1082900 -395.17102 -395.17102 3.0683003e-07 9.7310766e-08 8.2203124e-07 1.1480953e-09 -395.17102 0 1083000 -395.17102 -395.17102 6.0455117e-08 9.0264231e-08 2.5000327e-08 6.6100793e-08 -395.17102 0 1083021 -395.17102 -395.17102 -5.8002366e-09 -2.260408e-10 -8.8149567e-09 -8.3597123e-09 -395.17102 0 Loop time of 1.05715 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.168395235 -395.171018172 -395.171018172 Force two-norm initial, final = 0.760013 1.93905e-11 Force max component initial, final = 0.554544 1.05834e-11 Final line search alpha, max atom move = 1 1.05834e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88244 | 0.88244 | 0.88244 | 0.0 | 83.47 Neigh | 0.05498 | 0.05498 | 0.05498 | 0.0 | 5.20 Comm | 0.030837 | 0.030837 | 0.030837 | 0.0 | 2.92 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.08 Other | | 0.08784 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24156 ave 24156 max 24156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24156 Ave neighs/atom = 208.241 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083021 -395.10805 -395.10805 315.82359 380.33072 67.899067 499.24097 -395.10805 0 1083100 -395.11211 -395.11211 -9.8198707 -27.472915 -8.9720028 6.9853061 -395.11211 0 1083200 -395.11218 -395.11218 -0.14239299 -0.02374912 -0.12927798 -0.27415187 -395.11218 0 1083300 -395.11218 -395.11218 -0.023317076 -0.18174817 0.041656571 0.070140376 -395.11218 0 1083400 -395.11218 -395.11218 -0.0018836489 -0.01419819 -0.0015937542 0.010140998 -395.11218 0 1083500 -395.11218 -395.11218 0.00064602355 0.0036788805 -0.00024798528 -0.0014928245 -395.11218 0 1083600 -395.11218 -395.11218 -0.0010166038 0.0085575645 -0.023673893 0.012066518 -395.11218 0 1083700 -395.11218 -395.11218 -0.0011297882 -0.0011473122 0.0012452793 -0.0034873317 -395.11218 0 1083800 -395.11218 -395.11218 -9.808378e-07 3.0946069e-06 2.5293862e-06 -8.5665065e-06 -395.11218 0 1083827 -395.11218 -395.11218 4.4207524e-06 4.5667945e-06 4.521863e-06 4.1735996e-06 -395.11218 0 Loop time of 0.937328 on 1 procs for 806 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 = -395.108047365 -395.112183842 -395.112183842 Force two-norm initial, final = 0.779684 9.23246e-09 Force max component initial, final = 0.59926 5.48319e-09 Final line search alpha, max atom move = 1 5.48319e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78558 | 0.78558 | 0.78558 | 0.0 | 83.81 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 4.43 Comm | 0.026604 | 0.026604 | 0.026604 | 0.0 | 2.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.08265 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24133 ave 24133 max 24133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24133 Ave neighs/atom = 208.043 Neighbor list builds = 79 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 : 1083827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083827 -395.04411 -395.04411 261.0303 186.17559 93.950109 502.96521 -395.04411 0 1083900 -395.04874 -395.04874 -13.10442 -13.003825 -12.152298 -14.157137 -395.04874 0 1084000 -395.04885 -395.04885 -0.22569116 0.75067254 0.98874244 -2.4164885 -395.04885 0 1084100 -395.04885 -395.04885 -0.32137424 -0.74338723 0.14814943 -0.36888491 -395.04885 0 1084200 -395.04885 -395.04885 0.064773753 0.058496135 0.043639655 0.092185469 -395.04885 0 1084300 -395.04885 -395.04885 0.0049098394 -0.10817176 0.0084404093 0.11446086 -395.04885 0 1084400 -395.04885 -395.04885 0.097872938 0.00063791603 0.11461869 0.17836221 -395.04885 0 1084500 -395.04885 -395.04885 -0.016155836 0.052162608 -0.078295606 -0.02233451 -395.04885 0 1084510 -395.04885 -395.04885 -0.0095317889 -0.014767209 0.0055454096 -0.019373567 -395.04885 0 Loop time of 0.796676 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.04410908 -395.048850879 -395.048850879 Force two-norm initial, final = 0.681641 4.07964e-05 Force max component initial, final = 0.604037 2.3266e-05 Final line search alpha, max atom move = 1 2.3266e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 82.24 Neigh | 0.054657 | 0.054657 | 0.054657 | 0.0 | 6.86 Comm | 0.023614 | 0.023614 | 0.023614 | 0.0 | 2.96 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.08 Other | | 0.06239 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24116 ave 24116 max 24116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24116 Ave neighs/atom = 207.897 Neighbor list builds = 100 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 : 1084510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084510 -394.98102 -394.98102 163.38433 -54.278257 102.30358 442.12768 -394.98102 0 1084600 -394.98541 -394.98541 -3.5873074 -5.5336348 -1.522389 -3.7058983 -394.98541 0 1084700 -394.98546 -394.98546 -0.64814503 -0.26715255 -1.9626023 0.28531973 -394.98546 0 1084800 -394.98546 -394.98546 -0.15228759 -0.63393337 0.67455072 -0.49748012 -394.98546 0 1084900 -394.98546 -394.98546 0.03788257 0.18636509 -0.05733631 -0.015381071 -394.98546 0 1085000 -394.98546 -394.98546 0.60997211 0.77587811 0.48736096 0.56667725 -394.98546 0 1085100 -394.98546 -394.98546 0.42881104 0.79152991 0.17927277 0.31563043 -394.98546 0 1085169 -394.98546 -394.98546 -0.035987028 -0.058909976 -0.020575462 -0.028475646 -394.98546 0 Loop time of 1.52201 on 1 procs for 659 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98102397 -394.985463288 -394.985463288 Force two-norm initial, final = 0.578397 9.45951e-05 Force max component initial, final = 0.531231 7.08313e-05 Final line search alpha, max atom move = 1 7.08313e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 82.98 Neigh | 0.1152 | 0.1152 | 0.1152 | 0.0 | 7.57 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 3.73 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.08617 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 84 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 : 1085169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085169 -394.92031 -394.92031 73.236951 -228.64164 99.915512 348.43698 -394.92031 0 1085200 -394.92331 -394.92331 17.178066 19.5639 14.532259 17.438038 -394.92331 0 1085300 -394.92355 -394.92355 15.17827 19.765732 -4.0724092 29.841489 -394.92355 0 1085400 -394.92356 -394.92356 1.3168735 0.4958381 1.6502555 1.8045269 -394.92356 0 1085500 -394.92356 -394.92356 0.12900274 0.034010819 0.13018108 0.22281633 -394.92356 0 1085600 -394.92356 -394.92356 -9.0003259e-05 -0.00064648954 -0.00016390169 0.00054038145 -394.92356 0 1085700 -394.92356 -394.92356 0.00017664319 0.00020345233 0.00016893886 0.00015753839 -394.92356 0 1085800 -394.92356 -394.92356 -7.7037613e-08 -1.1860298e-07 2.9201979e-07 -4.0452964e-07 -394.92356 0 1085900 -394.92356 -394.92356 7.1036141e-10 -2.0182572e-09 -1.0240647e-09 5.1734062e-09 -394.92356 0 1085967 -394.92356 -394.92356 1.8019526e-09 1.6477713e-09 1.1225445e-09 2.6355421e-09 -394.92356 0 Loop time of 0.970472 on 1 procs for 798 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 = -394.92030648 -394.923558471 -394.923558471 Force two-norm initial, final = 0.539496 4.16499e-12 Force max component initial, final = 0.418819 3.16715e-12 Final line search alpha, max atom move = 1 3.16715e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8183 | 0.8183 | 0.8183 | 0.0 | 84.32 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 4.59 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 2.85 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.08 Other | | 0.07902 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085967 -394.86086 -394.86086 60.63284 -200.55296 83.819463 298.63201 -394.86086 0 1086000 -394.86335 -394.86335 -22.542012 -59.830103 -44.792142 36.99621 -394.86335 0 1086100 -394.8635 -394.8635 -0.60310113 3.4598627 -0.74443003 -4.5247361 -394.8635 0 1086200 -394.8635 -394.8635 0.35881209 -0.16155611 1.2510969 -0.013104457 -394.8635 0 1086300 -394.8635 -394.8635 0.21045803 -0.026348734 0.38307672 0.2746461 -394.8635 0 1086400 -394.8635 -394.8635 -0.029871888 0.19110846 -0.01536402 -0.2653601 -394.8635 0 1086500 -394.8635 -394.8635 -0.01440527 -0.024887693 -0.030561656 0.012233538 -394.8635 0 1086600 -394.8635 -394.8635 -0.012489711 -0.0041620958 -0.0055247393 -0.027782297 -394.8635 0 1086700 -394.8635 -394.8635 -0.00031743839 0.015158919 -0.019786434 0.0036751997 -394.8635 0 1086800 -394.8635 -394.8635 2.9422191e-06 7.2291308e-06 5.2088891e-06 -3.6113626e-06 -394.8635 0 1086900 -394.8635 -394.8635 2.9331147e-07 4.0760406e-07 3.6523046e-07 1.070999e-07 -394.8635 0 1086989 -394.8635 -394.8635 9.3180819e-10 4.2882288e-09 1.9250275e-09 -3.4178318e-09 -394.8635 0 Loop time of 1.63198 on 1 procs for 1022 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860862408 -394.863502309 -394.863502309 Force two-norm initial, final = 0.468294 7.32375e-12 Force max component initial, final = 0.359035 5.15854e-12 Final line search alpha, max atom move = 1 5.15854e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.382 | 1.382 | 1.382 | 0.0 | 84.68 Neigh | 0.088311 | 0.088311 | 0.088311 | 0.0 | 5.41 Comm | 0.036977 | 0.036977 | 0.036977 | 0.0 | 2.27 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.07 Other | | 0.1234 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086989 -394.87016 -394.87016 -24.932532 -20.733117 32.940587 -87.005065 -394.87016 0 1087000 -394.87021 -394.87021 -4.3230608 -8.684525 -8.5356002 4.2509429 -394.87021 0 1087100 -394.87024 -394.87024 -0.18256598 -0.15209092 -0.16835348 -0.22725354 -394.87024 0 1087200 -394.87025 -394.87025 0.020246818 -0.032639765 -0.056106342 0.14948656 -394.87025 0 1087300 -394.87025 -394.87025 -0.0022195172 0.010505968 0.0056255139 -0.022790034 -394.87025 0 1087400 -394.87025 -394.87025 -9.3069427e-05 -0.0021207369 -0.0043403541 0.0061818827 -394.87025 0 1087500 -394.87025 -394.87025 -1.4768322e-06 -4.2701545e-06 -4.9452446e-06 4.7849024e-06 -394.87025 0 1087600 -394.87025 -394.87025 -1.4799166e-09 -1.9238487e-08 1.5045706e-08 -2.4696814e-10 -394.87025 0 1087672 -394.87025 -394.87025 -1.9346598e-09 -7.7941345e-09 3.383959e-09 -1.393804e-09 -394.87025 0 Loop time of 0.910723 on 1 procs for 683 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.870159111 -394.870245979 -394.870245979 Force two-norm initial, final = 0.116433 1.203e-11 Force max component initial, final = 0.104624 9.37206e-12 Final line search alpha, max atom move = 1 9.37206e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78891 | 0.78891 | 0.78891 | 0.0 | 86.62 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 2.47 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.61 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.07459 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087672 -394.81437 -394.81437 96.958697 -93.268193 66.27112 317.87316 -394.81437 0 1087700 -394.81693 -394.81693 -17.66494 25.199078 -20.882494 -57.311403 -394.81693 0 1087800 -394.81714 -394.81714 0.61355133 0.47598193 0.88408534 0.48058674 -394.81714 0 1087900 -394.81714 -394.81714 -0.072032642 -0.06807912 -0.073647046 -0.074371762 -394.81714 0 1088000 -394.81714 -394.81714 0.00068195174 0.0012047759 0.0035437943 -0.0027027149 -394.81714 0 1088100 -394.81714 -394.81714 0.00011262129 0.00011225364 0.00010109445 0.00012451577 -394.81714 0 1088200 -394.81714 -394.81714 1.7663309e-07 1.7314368e-07 1.9673329e-07 1.6002231e-07 -394.81714 0 1088296 -394.81714 -394.81714 5.0240868e-09 8.3564955e-09 -7.6797918e-11 6.7925629e-09 -394.81714 0 Loop time of 1.22683 on 1 procs for 624 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.814365353 -394.817143827 -394.817143827 Force two-norm initial, final = 0.433846 1.43017e-11 Force max component initial, final = 0.382223 1.0053e-11 Final line search alpha, max atom move = 1 1.0053e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 84.79 Neigh | 0.064309 | 0.064309 | 0.064309 | 0.0 | 5.24 Comm | 0.035121 | 0.035121 | 0.035121 | 0.0 | 2.86 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.08637 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 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 : 1088296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088296 -394.76932 -394.76932 124.15126 -26.050105 57.0343 341.46959 -394.76932 0 1088300 -394.76967 -394.76967 -120.57394 -296.01466 -262.51466 196.8075 -394.76967 0 1088400 -394.77215 -394.77215 -11.866327 -27.925272 3.1468504 -10.82056 -394.77215 0 1088500 -394.77216 -394.77216 1.110109 1.4012409 -0.1725475 2.1016334 -394.77216 0 1088600 -394.77216 -394.77216 0.54307165 0.77456611 -0.34933806 1.2039869 -394.77216 0 1088700 -394.77216 -394.77216 0.00056789213 0.0048260086 0.0054182501 -0.0085405823 -394.77216 0 1088800 -394.77216 -394.77216 -0.0002142669 -0.003166438 0.003693624 -0.0011699867 -394.77216 0 1088900 -394.77216 -394.77216 -8.7338705e-05 -7.8200115e-05 -9.8256008e-05 -8.5559993e-05 -394.77216 0 1089000 -394.77216 -394.77216 -6.5871619e-08 -1.632033e-06 -3.6800831e-07 1.8024264e-06 -394.77216 0 1089100 -394.77216 -394.77216 2.9724729e-09 3.1981105e-09 5.3321487e-09 3.8715948e-10 -394.77216 0 1089158 -394.77216 -394.77216 -2.2439312e-11 -2.0505335e-09 5.1687464e-10 1.4663409e-09 -394.77216 0 Loop time of 1.13363 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.769324122 -394.77216125 -394.77216125 Force two-norm initial, final = 0.444241 4.26072e-12 Force max component initial, final = 0.410701 2.46733e-12 Final line search alpha, max atom move = 1 2.46733e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9585 | 0.9585 | 0.9585 | 0.0 | 84.55 Neigh | 0.045112 | 0.045112 | 0.045112 | 0.0 | 3.98 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.83 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.09 Other | | 0.09673 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089158 -394.73376 -394.73376 141.12627 17.213275 43.320086 362.84544 -394.73376 0 1089200 -394.73635 -394.73635 -6.7972254 -4.572112 -7.0108381 -8.808726 -394.73635 0 1089300 -394.73646 -394.73646 2.5578884 2.0784666 2.274092 3.3211066 -394.73646 0 1089400 -394.73646 -394.73646 0.083946962 -0.018844466 0.16887813 0.10180722 -394.73646 0 1089500 -394.73646 -394.73646 0.25451137 0.58301354 0.33666554 -0.15614499 -394.73646 0 1089600 -394.73646 -394.73646 -0.0069861692 -0.003718565 -0.0021879769 -0.015051966 -394.73646 0 1089700 -394.73646 -394.73646 -0.01454313 -0.025166693 0.029927745 -0.04839044 -394.73646 0 1089800 -394.73646 -394.73646 -0.0024319552 -0.011847513 0.00062225586 0.0039293914 -394.73646 0 1089900 -394.73646 -394.73646 3.8286252e-05 9.2289668e-05 5.8248799e-05 -3.5679712e-05 -394.73646 0 1090000 -394.73646 -394.73646 9.5044254e-08 8.9847288e-08 8.548747e-08 1.09798e-07 -394.73646 0 1090100 -394.73646 -394.73646 -4.7275845e-09 -4.777248e-09 -2.122219e-09 -7.2832866e-09 -394.73646 0 1090101 -394.73646 -394.73646 1.2535772e-08 8.9545317e-09 1.9827126e-08 8.8256568e-09 -394.73646 0 Loop time of 1.22177 on 1 procs for 943 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 = -394.733758257 -394.736464144 -394.736464144 Force two-norm initial, final = 0.463061 3.18713e-11 Force max component initial, final = 0.436539 2.38605e-11 Final line search alpha, max atom move = 1 2.38605e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 84.06 Neigh | 0.054081 | 0.054081 | 0.054081 | 0.0 | 4.43 Comm | 0.03464 | 0.03464 | 0.03464 | 0.0 | 2.84 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.08 Other | | 0.1048 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 1090101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090101 -394.70791 -394.70791 144.6929 42.625589 23.981804 367.47129 -394.70791 0 1090200 -394.71019 -394.71019 -2.7470331 -1.7991204 -1.5182346 -4.9237442 -394.71019 0 1090300 -394.71021 -394.71021 0.1842171 1.0278552 -0.33448824 -0.14071567 -394.71021 0 1090400 -394.71021 -394.71021 -0.12492889 -0.73308501 0.097772451 0.26052588 -394.71021 0 1090500 -394.71021 -394.71021 0.11543385 0.1902188 0.054247915 0.10183484 -394.71021 0 1090600 -394.71021 -394.71021 0.1009248 -0.073908147 0.21403636 0.16264618 -394.71021 0 1090700 -394.71021 -394.71021 0.0034567 0.00028295897 -0.0050093999 0.015096541 -394.71021 0 1090800 -394.71021 -394.71021 0.012437265 0.030602935 -0.011012129 0.017720989 -394.71021 0 1090822 -394.71021 -394.71021 0.00016177432 -0.0090575409 0.010322898 -0.00078003437 -394.71021 0 Loop time of 0.974353 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707914141 -394.710206477 -394.710206477 Force two-norm initial, final = 0.464001 1.6909e-05 Force max component initial, final = 0.442243 1.24273e-05 Final line search alpha, max atom move = 1 1.24273e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80094 | 0.80094 | 0.80094 | 0.0 | 82.20 Neigh | 0.062894 | 0.062894 | 0.062894 | 0.0 | 6.45 Comm | 0.028547 | 0.028547 | 0.028547 | 0.0 | 2.93 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.08095 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 98 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 : 1090822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090822 -394.69096 -394.69096 128.11356 48.052604 0.96800454 335.32006 -394.69096 0 1090900 -394.69254 -394.69254 -4.3801817 -6.9434559 -3.7837705 -2.4133187 -394.69254 0 1091000 -394.69257 -394.69257 -0.3474087 0.15103794 0.44198664 -1.6352507 -394.69257 0 1091100 -394.69257 -394.69257 -0.011685865 -0.026939671 -0.0043574415 -0.0037604815 -394.69257 0 1091124 -394.69257 -394.69257 -0.0019250839 -0.021943599 -0.010578401 0.026746748 -394.69257 0 Loop time of 0.43441 on 1 procs for 302 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690963904 -394.692570692 -394.692570692 Force two-norm initial, final = 0.420543 4.73038e-05 Force max component initial, final = 0.403672 3.21967e-05 Final line search alpha, max atom move = 1 3.21967e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34056 | 0.34056 | 0.34056 | 0.0 | 78.40 Neigh | 0.045962 | 0.045962 | 0.045962 | 0.0 | 10.58 Comm | 0.013324 | 0.013324 | 0.013324 | 0.0 | 3.07 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.08 Other | | 0.03416 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 84 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 : 1091124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091124 -394.68102 -394.68102 94.236634 40.964657 -18.735764 260.48101 -394.68102 0 1091200 -394.68185 -394.68185 7.8671381 18.33916 -7.9504789 13.212733 -394.68185 0 1091300 -394.68188 -394.68188 -1.5339321 -0.57655476 0.84940515 -4.8746467 -394.68188 0 1091400 -394.68188 -394.68188 -0.0046840603 -0.06830877 0.010056964 0.044199624 -394.68188 0 1091500 -394.68188 -394.68188 0.00060979723 0.002260152 -0.0017484638 0.0013177035 -394.68188 0 1091600 -394.68188 -394.68188 -8.0898807e-05 0.0020581949 -0.0023577242 5.683295e-05 -394.68188 0 1091700 -394.68188 -394.68188 -4.0884788e-07 -1.9507176e-06 3.6360491e-07 3.6056905e-07 -394.68188 0 1091800 -394.68188 -394.68188 -2.8157503e-09 1.9122564e-08 -2.1029901e-08 -6.539914e-09 -394.68188 0 1091900 -394.68188 -394.68188 -2.9519125e-09 -6.8853422e-09 4.7211308e-09 -6.691526e-09 -394.68188 0 1092000 -394.68188 -394.68188 -3.0024254e-10 -3.1244315e-10 -1.9103008e-10 -3.9725439e-10 -394.68188 0 1092033 -394.68188 -394.68188 -5.6033335e-10 -5.3593286e-10 -1.4151731e-10 -1.0035499e-09 -394.68188 0 Loop time of 1.16339 on 1 procs for 909 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681019168 -394.681880191 -394.681880191 Force two-norm initial, final = 0.326601 1.73286e-12 Force max component initial, final = 0.313659 1.20834e-12 Final line search alpha, max atom move = 1 1.20834e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0059 | 1.0059 | 1.0059 | 0.0 | 86.46 Neigh | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.11 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 2.75 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.09 Other | | 0.09979 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24613 ave 24613 max 24613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24613 Ave neighs/atom = 212.181 Neighbor list builds = 44 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 : 1092033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092033 -394.67588 -394.67588 55.196295 33.840703 -29.334909 161.08309 -394.67588 0 1092100 -394.67618 -394.67618 -1.0368018 -1.1263482 -2.7299689 0.74591165 -394.67618 0 1092200 -394.67619 -394.67619 -0.78491789 0.033632533 -0.73575471 -1.6526315 -394.67619 0 1092300 -394.67619 -394.67619 -1.3847817 -1.8710387 -2.4741705 0.19086395 -394.67619 0 1092400 -394.67619 -394.67619 -0.64679091 -3.2577408 1.6150289 -0.29766087 -394.67619 0 1092500 -394.67619 -394.67619 0.22083745 0.28926163 0.17856635 0.19468438 -394.67619 0 1092600 -394.67619 -394.67619 0.092412673 0.066698329 0.085912096 0.12462759 -394.67619 0 1092700 -394.67619 -394.67619 0.14577736 0.12738091 0.13633173 0.17361945 -394.67619 0 1092800 -394.67619 -394.67619 -0.0055044132 -0.013411974 0.066346718 -0.069447984 -394.67619 0 1092900 -394.67619 -394.67619 -0.00010246058 -0.0001248177 -8.5140948e-05 -9.7423102e-05 -394.67619 0 1093000 -394.67619 -394.67619 -7.3178386e-07 -5.5502565e-07 -1.4201775e-06 -2.2014841e-07 -394.67619 0 1093100 -394.67619 -394.67619 1.2474666e-09 -9.7003759e-09 2.1507876e-08 -8.0651001e-09 -394.67619 0 1093200 -394.67619 -394.67619 1.0286379e-08 2.1427546e-08 -7.6069113e-09 1.7038503e-08 -394.67619 0 1093268 -394.67619 -394.67619 5.9724364e-09 4.9047296e-09 7.1547932e-09 5.8577863e-09 -394.67619 0 Loop time of 1.59437 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.67587824 -394.676190668 -394.676190668 Force two-norm initial, final = 0.205897 1.2657e-11 Force max component initial, final = 0.194004 8.6186e-12 Final line search alpha, max atom move = 1 8.6186e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 87.07 Neigh | 0.021888 | 0.021888 | 0.021888 | 0.0 | 1.37 Comm | 0.043499 | 0.043499 | 0.043499 | 0.0 | 2.73 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.09 Other | | 0.1389 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093268 -394.67423 -394.67423 18.675364 31.496887 -31.604135 56.133341 -394.67423 0 1093300 -394.67427 -394.67427 0.39046898 -4.0606956 1.6363748 3.5957277 -394.67427 0 1093400 -394.67428 -394.67428 -0.54832287 -1.202034 -0.83446351 0.39152887 -394.67428 0 1093500 -394.67428 -394.67428 -0.23438821 0.24660691 -0.55047691 -0.39929463 -394.67428 0 1093600 -394.67428 -394.67428 -0.32388012 -0.18631044 -0.3200645 -0.46526542 -394.67428 0 1093700 -394.67428 -394.67428 -0.091539086 0.070087361 -0.18146696 -0.16323766 -394.67428 0 1093800 -394.67428 -394.67428 -0.00024237547 -0.0017790987 -0.000460751 0.0015127233 -394.67428 0 1093900 -394.67428 -394.67428 -4.5565662e-06 -1.2890988e-06 -2.1788746e-05 9.4081465e-06 -394.67428 0 1094000 -394.67428 -394.67428 -1.1107604e-07 -1.3615898e-07 -9.9919254e-08 -9.7149881e-08 -394.67428 0 1094100 -394.67428 -394.67428 -5.4510185e-09 -2.4912897e-09 -3.8834905e-09 -9.9782752e-09 -394.67428 0 1094199 -394.67428 -394.67428 -4.1795444e-10 -4.9844212e-09 5.372227e-09 -1.6416691e-09 -394.67428 0 Loop time of 1.14772 on 1 procs for 931 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 = -394.674229868 -394.674275293 -394.674275293 Force two-norm initial, final = 0.0877261 9.21457e-12 Force max component initial, final = 0.0676124 6.47146e-12 Final line search alpha, max atom move = 1 6.47146e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 87.68 Neigh | 0.0081458 | 0.0081458 | 0.0081458 | 0.0 | 0.71 Comm | 0.031043 | 0.031043 | 0.031043 | 0.0 | 2.70 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.09 Other | | 0.1009 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 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 : 1094199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094199 -394.6759 -394.6759 -13.916168 35.009331 -28.856793 -47.901042 -394.6759 0 1094200 -394.6759 -394.6759 22.881063 37.284849 16.827002 14.531337 -394.6759 0 1094300 -394.67594 -394.67594 2.9703714 4.5899596 0.58992631 3.7312284 -394.67594 0 1094400 -394.67594 -394.67594 1.4340098 0.52351573 2.2957264 1.4827872 -394.67594 0 1094500 -394.67594 -394.67594 0.45293974 0.41525156 -0.53276832 1.476336 -394.67594 0 1094600 -394.67594 -394.67594 -0.084030411 -0.06868668 -0.039557056 -0.1438475 -394.67594 0 1094700 -394.67594 -394.67594 -0.1947949 -0.43087325 -0.25274617 0.099234715 -394.67594 0 1094800 -394.67594 -394.67594 -0.038895593 -0.0044184327 -0.057972358 -0.054295986 -394.67594 0 1094900 -394.67594 -394.67594 -0.0023203222 -0.0040868781 -0.0015886336 -0.0012854549 -394.67594 0 1095000 -394.67594 -394.67594 -2.6497226e-06 3.0247464e-05 -7.4820679e-06 -3.0714564e-05 -394.67594 0 1095061 -394.67594 -394.67594 6.5784981e-07 8.3272925e-07 1.5847352e-06 -4.4391502e-07 -394.67594 0 Loop time of 1.07891 on 1 procs for 862 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 = -394.67589604 -394.675944254 -394.675944254 Force two-norm initial, final = 0.0811834 4.80333e-09 Force max component initial, final = 0.0576986 1.9089e-09 Final line search alpha, max atom move = 1 1.9089e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95022 | 0.95022 | 0.95022 | 0.0 | 88.07 Neigh | 0.0043478 | 0.0043478 | 0.0043478 | 0.0 | 0.40 Comm | 0.028568 | 0.028568 | 0.028568 | 0.0 | 2.65 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.09 Other | | 0.09461 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095061 -394.68159 -394.68159 -52.306831 28.773502 -29.782268 -155.91173 -394.68159 0 1095100 -394.6819 -394.6819 -4.3727038 -4.8581567 3.657538 -11.917493 -394.6819 0 1095200 -394.68192 -394.68192 -0.067908749 -0.10495545 -0.3701928 0.271422 -394.68192 0 1095300 -394.68192 -394.68192 0.015553479 0.026846685 -0.050275043 0.070088796 -394.68192 0 1095400 -394.68192 -394.68192 0.027880713 0.026551908 0.026669561 0.030420669 -394.68192 0 1095500 -394.68192 -394.68192 1.6634165e-07 -5.6082085e-07 8.6556966e-07 1.9427615e-07 -394.68192 0 1095600 -394.68192 -394.68192 -5.4405245e-08 7.6836585e-08 -8.1024377e-08 -1.5902794e-07 -394.68192 0 1095700 -394.68192 -394.68192 -3.9977415e-09 -5.0913918e-09 -2.7818616e-09 -4.1199711e-09 -394.68192 0 1095712 -394.68192 -394.68192 8.8768721e-09 9.0657451e-09 6.5519116e-09 1.101296e-08 -394.68192 0 Loop time of 0.850083 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681588449 -394.681923928 -394.681923928 Force two-norm initial, final = 0.199035 1.90046e-11 Force max component initial, final = 0.187796 1.32659e-11 Final line search alpha, max atom move = 1 1.32659e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71796 | 0.71796 | 0.71796 | 0.0 | 84.46 Neigh | 0.036528 | 0.036528 | 0.036528 | 0.0 | 4.30 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.07085 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 59 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 : 1095712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095712 -394.69311 -394.69311 -95.700457 12.995392 -36.393582 -263.70318 -394.69311 0 1095800 -394.69405 -394.69405 0.85292581 1.0013706 0.23769479 1.319712 -394.69405 0 1095900 -394.69407 -394.69407 -1.3362719 -0.84226911 -1.7295581 -1.4369884 -394.69407 0 1096000 -394.69407 -394.69407 -0.10177422 0.076941251 -0.25549933 -0.12676456 -394.69407 0 1096100 -394.69407 -394.69407 -0.23294084 -0.44692898 -0.50696814 0.2550746 -394.69407 0 1096200 -394.69407 -394.69407 -0.19075655 -0.17660298 -0.27882748 -0.11683919 -394.69407 0 1096300 -394.69407 -394.69407 -0.076718551 -0.075926187 -0.10208865 -0.052140819 -394.69407 0 1096400 -394.69407 -394.69407 -0.25517173 -0.16047683 -0.50132773 -0.10371064 -394.69407 0 1096500 -394.69407 -394.69407 3.4227859e-06 0.0079532355 -0.027450142 0.019507175 -394.69407 0 1096600 -394.69407 -394.69407 0.00025114096 0.00032729079 0.00027897123 0.00014716087 -394.69407 0 1096700 -394.69407 -394.69407 -3.7614478e-05 -3.9638197e-05 -3.6468963e-05 -3.6736274e-05 -394.69407 0 1096800 -394.69407 -394.69407 3.7770353e-08 1.2723655e-07 -1.5519715e-06 1.5380461e-06 -394.69407 0 1096900 -394.69407 -394.69407 9.8704171e-09 5.4252378e-09 1.6406014e-08 7.7799998e-09 -394.69407 0 1096969 -394.69407 -394.69407 5.089087e-10 -1.3051282e-09 4.6284278e-09 -1.7965735e-09 -394.69407 0 Loop time of 1.64614 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693114456 -394.694067979 -394.694067979 Force two-norm initial, final = 0.328819 7.02536e-12 Force max component initial, final = 0.317596 5.57317e-12 Final line search alpha, max atom move = 1 5.57317e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 86.56 Neigh | 0.032907 | 0.032907 | 0.032907 | 0.0 | 2.00 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 2.72 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.08 Other | | 0.142 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 59 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 : 1096969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096969 -394.71325 -394.71325 -143.41676 -14.782823 -50.394847 -365.07261 -394.71325 0 1097000 -394.71492 -394.71492 -2.3210829 -2.4837101 -7.872781 3.3932422 -394.71492 0 1097100 -394.71515 -394.71515 0.017704702 5.9675674 -4.0252838 -1.8891695 -394.71515 0 1097200 -394.71515 -394.71515 -0.24389034 -0.016334536 0.34466541 -1.0600019 -394.71515 0 1097300 -394.71515 -394.71515 -0.46158218 -0.64693165 -0.38957135 -0.34824354 -394.71515 0 1097400 -394.71515 -394.71515 0.12798001 0.17708807 0.042426321 0.16442563 -394.71515 0 1097500 -394.71515 -394.71515 0.11391806 -0.026705184 0.082303823 0.28615553 -394.71515 0 1097600 -394.71515 -394.71515 0.050783786 -0.09282887 0.058225653 0.18695458 -394.71515 0 1097700 -394.71515 -394.71515 0.026395984 0.020072056 0.024475031 0.034640864 -394.71515 0 1097800 -394.71515 -394.71515 -0.00070600225 -0.0039889717 -0.00058326233 0.0024542273 -394.71515 0 1097900 -394.71515 -394.71515 2.5630022e-05 0.0024105494 0.012054777 -0.014388436 -394.71515 0 1098000 -394.71515 -394.71515 0.00032061969 0.00052085522 -0.00041934593 0.00086034979 -394.71515 0 1098100 -394.71515 -394.71515 3.59634e-07 4.7405285e-07 3.039715e-07 3.0087765e-07 -394.71515 0 1098200 -394.71515 -394.71515 -4.7872101e-09 -1.7678229e-08 1.0687866e-08 -7.3712673e-09 -394.71515 0 1098267 -394.71515 -394.71515 3.0075391e-08 1.1535014e-08 4.724095e-08 3.1450208e-08 -394.71515 0 Loop time of 1.6786 on 1 procs for 1298 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 = -394.713250596 -394.71515453 -394.71515453 Force two-norm initial, final = 0.455339 7.04807e-11 Force max component initial, final = 0.439593 5.68653e-11 Final line search alpha, max atom move = 1 5.68653e-11 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4595 | 1.4595 | 1.4595 | 0.0 | 86.95 Neigh | 0.027311 | 0.027311 | 0.027311 | 0.0 | 1.63 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 2.69 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.02 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.08 Other | | 0.1449 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098267 -394.74522 -394.74522 -186.29702 -38.78963 -68.045668 -452.05575 -394.74522 0 1098300 -394.74792 -394.74792 -16.508601 79.300569 -35.268994 -93.557377 -394.74792 0 1098400 -394.74822 -394.74822 0.046371998 3.3135808 -0.42339392 -2.7510708 -394.74822 0 1098500 -394.74823 -394.74823 -0.46277041 -0.57457421 -0.29676067 -0.51697635 -394.74823 0 1098600 -394.74823 -394.74823 0.011006059 0.057160674 -0.026305873 0.0021633751 -394.74823 0 1098619 -394.74823 -394.74823 -0.0024077785 0.0071033308 -0.033229309 0.018902643 -394.74823 0 Loop time of 0.506724 on 1 procs for 352 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745221723 -394.748234812 -394.748234812 Force two-norm initial, final = 0.566925 6.89209e-05 Force max component initial, final = 0.544166 3.99831e-05 Final line search alpha, max atom move = 1 3.99831e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 79.21 Neigh | 0.050104 | 0.050104 | 0.050104 | 0.0 | 9.89 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 3.02 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.08 Other | | 0.03945 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098619 -394.79182 -394.79182 -211.24677 -40.997812 -82.349023 -510.39348 -394.79182 0 1098700 -394.79564 -394.79564 -1.091647 -2.4374092 -6.6200653 5.7825334 -394.79564 0 1098800 -394.79569 -394.79569 8.3677105 5.9322155 9.7385454 9.4323708 -394.79569 0 1098900 -394.79569 -394.79569 -0.26256129 -0.51608511 0.35689311 -0.62849188 -394.79569 0 1099000 -394.79569 -394.79569 0.00093568193 -0.012126557 -0.024386898 0.0393205 -394.79569 0 1099100 -394.79569 -394.79569 0.053541806 0.058700307 0.052130832 0.049794278 -394.79569 0 1099200 -394.79569 -394.79569 0.0013193959 -0.0019062138 0.0020055117 0.0038588896 -394.79569 0 1099300 -394.79569 -394.79569 0.0064534949 0.0087258231 0.0090051829 0.0016294787 -394.79569 0 1099400 -394.79569 -394.79569 -0.00060890417 -0.00040784968 -0.00021759926 -0.0012012636 -394.79569 0 1099500 -394.79569 -394.79569 -8.8021347e-08 -1.2940247e-07 -2.6815812e-07 1.3349655e-07 -394.79569 0 1099516 -394.79569 -394.79569 -4.352802e-09 -6.4384201e-09 -6.410249e-09 -2.0973689e-10 -394.79569 0 Loop time of 1.17067 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.791822084 -394.795694063 -394.795694063 Force two-norm initial, final = 0.641803 4.45626e-11 Force max component initial, final = 0.61415 1.04771e-11 Final line search alpha, max atom move = 1 1.04771e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9844 | 0.9844 | 0.9844 | 0.0 | 84.09 Neigh | 0.056324 | 0.056324 | 0.056324 | 0.0 | 4.81 Comm | 0.033118 | 0.033118 | 0.033118 | 0.0 | 2.83 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.08 Other | | 0.09567 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 97 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 : 1099516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099516 -394.85379 -394.85379 -209.28641 -11.069887 -88.317534 -528.4718 -394.85379 0 1099600 -394.8579 -394.8579 -12.392448 -32.524303 -11.22402 6.57098 -394.8579 0 1099700 -394.85794 -394.85794 3.0975272 2.2395053 3.9537854 3.0992909 -394.85794 0 1099800 -394.85794 -394.85794 0.007282518 0.012914923 -0.014680171 0.023612803 -394.85794 0 1099900 -394.85794 -394.85794 -0.00015668733 -0.0028577592 -0.00049867254 0.0028863698 -394.85794 0 1100000 -394.85794 -394.85794 1.9115851e-06 -1.8040473e-05 1.6470999e-05 7.3042294e-06 -394.85794 0 1100100 -394.85794 -394.85794 -3.441142e-09 -1.5321988e-08 -5.4118563e-10 5.539748e-09 -394.85794 0 1100200 -394.85794 -394.85794 -8.5122798e-09 -1.0024564e-09 -2.1047003e-08 -3.4873797e-09 -394.85794 0 1100210 -394.85794 -394.85794 -8.1997066e-09 -1.0929507e-08 -2.9150386e-09 -1.0754575e-08 -394.85794 0 Loop time of 0.915822 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853786772 -394.857938276 -394.857938276 Force two-norm initial, final = 0.66472 2.01934e-11 Force max component initial, final = 0.635632 1.31392e-11 Final line search alpha, max atom move = 1 1.31392e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77515 | 0.77515 | 0.77515 | 0.0 | 84.64 Neigh | 0.039904 | 0.039904 | 0.039904 | 0.0 | 4.36 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.09 Other | | 0.07455 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100210 -394.92893 -394.92893 -182.84381 57.023561 -89.42308 -516.13192 -394.92893 0 1100300 -394.93289 -394.93289 -9.4347452 -16.367788 -14.696898 2.7604498 -394.93289 0 1100400 -394.93292 -394.93292 -0.62469583 -0.40554549 -0.85271222 -0.61582977 -394.93292 0 1100500 -394.93292 -394.93292 0.13247737 0.14712302 0.11664678 0.13366229 -394.93292 0 1100600 -394.93292 -394.93292 -0.00058091947 -0.017184559 0.021437531 -0.0059957304 -394.93292 0 1100700 -394.93292 -394.93292 2.1771858e-05 2.7086734e-05 2.2380846e-05 1.5847995e-05 -394.93292 0 1100800 -394.93292 -394.93292 -1.9480822e-06 3.2565466e-07 -3.4233225e-06 -2.7465787e-06 -394.93292 0 1100900 -394.93292 -394.93292 7.5859103e-11 -9.2767326e-09 -8.0785939e-09 1.7582904e-08 -394.93292 0 1101000 -394.93292 -394.93292 1.5224605e-10 -4.4509709e-09 -6.7466162e-09 1.1654325e-08 -394.93292 0 1101100 -394.93292 -394.93292 8.0327013e-12 4.1044444e-10 -4.2168036e-10 3.5334018e-11 -394.93292 0 1101180 -394.93292 -394.93292 1.0293793e-10 -7.8972969e-10 -1.1204446e-09 2.218988e-09 -394.93292 0 Loop time of 1.24174 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928929482 -394.932918875 -394.932918875 Force two-norm initial, final = 0.654764 3.82601e-12 Force max component initial, final = 0.620542 2.66832e-12 Final line search alpha, max atom move = 1 2.66832e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 85.87 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 2.98 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 2.74 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.08 Other | | 0.1032 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24112 ave 24112 max 24112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24112 Ave neighs/atom = 207.862 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 : 1101180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101180 -395.01263 -395.01263 -141.64828 165.77131 -94.075216 -496.64093 -395.01263 0 1101200 -395.01605 -395.01605 -15.176151 -9.9157155 -20.637742 -14.974997 -395.01605 0 1101300 -395.01644 -395.01644 0.2810087 -0.68344006 3.0807816 -1.5543155 -395.01644 0 1101400 -395.01647 -395.01647 -0.05826334 -0.029161037 0.0074569073 -0.15308589 -395.01647 0 1101500 -395.01647 -395.01647 -0.079826646 -0.042566763 -0.095349873 -0.1015633 -395.01647 0 1101582 -395.01647 -395.01647 -0.0073455245 -0.0062487559 -0.010460148 -0.0053276699 -395.01647 0 Loop time of 0.56081 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012627449 -395.016473274 -395.016473274 Force two-norm initial, final = 0.660155 2.00217e-05 Force max component initial, final = 0.59691 1.257e-05 Final line search alpha, max atom move = 1 1.257e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45669 | 0.45669 | 0.45669 | 0.0 | 81.43 Neigh | 0.040854 | 0.040854 | 0.040854 | 0.0 | 7.28 Comm | 0.016458 | 0.016458 | 0.016458 | 0.0 | 2.93 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.08 Other | | 0.04629 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 1101582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101582 -395.09994 -395.09994 -144.6044 187.81561 -104.4389 -517.18989 -395.09994 0 1101600 -395.10364 -395.10364 -21.161496 131.36373 -153.69246 -41.155763 -395.10364 0 1101700 -395.1041 -395.1041 -33.304602 -74.753481 -24.47991 -0.68041334 -395.1041 0 1101800 -395.10411 -395.10411 -3.5619084 -4.6602622 -3.3388385 -2.6866246 -395.10411 0 1101900 -395.10411 -395.10411 0.030429938 0.014410214 0.19831637 -0.12143677 -395.10411 0 1102000 -395.10411 -395.10411 -0.00056629992 -9.6869405e-05 -0.0015932093 -8.8210986e-06 -395.10411 0 1102100 -395.10411 -395.10411 -0.0001130511 -0.00020975058 -0.00019171177 6.2309043e-05 -395.10411 0 1102200 -395.10411 -395.10411 1.6515292e-08 9.7437205e-07 -1.3184784e-07 -7.9297833e-07 -395.10411 0 1102300 -395.10411 -395.10411 -3.280298e-09 -7.45428e-09 -9.757104e-09 7.3704901e-09 -395.10411 0 1102400 -395.10411 -395.10411 -7.8129991e-09 -1.186563e-08 -2.4809299e-09 -9.0924375e-09 -395.10411 0 1102482 -395.10411 -395.10411 -1.5321335e-10 8.6254913e-10 -5.7191462e-10 -7.5027456e-10 -395.10411 0 Loop time of 1.20717 on 1 procs for 900 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 = -395.099941982 -395.104111796 -395.104111796 Force two-norm initial, final = 0.695153 2.22773e-12 Force max component initial, final = 0.62145 1.03575e-12 Final line search alpha, max atom move = 1 1.03575e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0239 | 1.0239 | 1.0239 | 0.0 | 84.82 Neigh | 0.047288 | 0.047288 | 0.047288 | 0.0 | 3.92 Comm | 0.034017 | 0.034017 | 0.034017 | 0.0 | 2.82 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.08 Other | | 0.1007 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102482 -395.18737 -395.18737 -190.02814 32.68179 -94.170483 -508.59571 -395.18737 0 1102500 -395.19061 -395.19061 -119.33412 27.926934 -189.84631 -196.08299 -395.19061 0 1102600 -395.19103 -395.19103 17.084686 27.392779 14.646148 9.215131 -395.19103 0 1102700 -395.19105 -395.19105 0.96002016 0.46260246 0.98759226 1.4298658 -395.19105 0 1102800 -395.19105 -395.19105 0.46671888 0.41114134 0.75451507 0.23450023 -395.19105 0 1102900 -395.19105 -395.19105 -0.20540584 0.042245798 -0.36290019 -0.29556313 -395.19105 0 1103000 -395.19105 -395.19105 -0.27720784 -0.41177295 -0.42770406 0.0078534893 -395.19105 0 1103100 -395.19105 -395.19105 -0.089363741 -0.14765378 -0.00073576687 -0.11970168 -395.19105 0 1103200 -395.19105 -395.19105 -0.00014089883 -0.0021968024 0.0015248486 0.00024925736 -395.19105 0 1103300 -395.19105 -395.19105 2.7999902e-06 -0.00078189039 6.6689952e-05 0.00072360041 -395.19105 0 1103343 -395.19105 -395.19105 -6.6472333e-05 1.4574313e-05 -7.1150902e-05 -0.00014284041 -395.19105 0 Loop time of 1.14455 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187372518 -395.19105314 -395.19105314 Force two-norm initial, final = 0.645877 2.33583e-07 Force max component initial, final = 0.610981 1.71634e-07 Final line search alpha, max atom move = 1 1.71634e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97034 | 0.97034 | 0.97034 | 0.0 | 84.78 Neigh | 0.045733 | 0.045733 | 0.045733 | 0.0 | 4.00 Comm | 0.031592 | 0.031592 | 0.031592 | 0.0 | 2.76 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.09 Other | | 0.09569 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 Neighbor list builds = 77 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 : 1103343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103343 -395.26868 -395.26868 -272.80538 -194.97699 -93.539445 -529.89969 -395.26868 0 1103400 -395.27256 -395.27256 -24.002081 -17.490954 -7.1740515 -47.341238 -395.27256 0 1103500 -395.27265 -395.27265 -2.526159 1.9657177 -5.9000461 -3.6441485 -395.27265 0 1103600 -395.27266 -395.27266 0.89580149 0.33513547 0.49893311 1.8533359 -395.27266 0 1103700 -395.27266 -395.27266 0.24583236 -0.28495259 0.46098177 0.56146791 -395.27266 0 1103800 -395.27266 -395.27266 -0.0056478569 -0.007170167 -0.0053582528 -0.0044151508 -395.27266 0 1103900 -395.27266 -395.27266 -0.0015285675 -0.0044859386 7.298089e-05 -0.00017274468 -395.27266 0 1104000 -395.27266 -395.27266 -1.2753691e-06 6.5137375e-07 -1.8372637e-06 -2.6402175e-06 -395.27266 0 1104100 -395.27266 -395.27266 1.125399e-07 -7.2507483e-07 4.5852495e-07 6.0416957e-07 -395.27266 0 1104200 -395.27266 -395.27266 -1.2853053e-09 1.7617668e-08 8.017344e-09 -2.9490928e-08 -395.27266 0 1104279 -395.27266 -395.27266 3.7868754e-09 -6.149711e-09 5.8361543e-09 1.1674183e-08 -395.27266 0 Loop time of 1.25593 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.268684474 -395.272657858 -395.272657858 Force two-norm initial, final = 0.709999 1.90777e-11 Force max component initial, final = 0.636411 1.40218e-11 Final line search alpha, max atom move = 1 1.40218e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 85.12 Neigh | 0.046489 | 0.046489 | 0.046489 | 0.0 | 3.70 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 2.76 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.08 Other | | 0.1044 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 85 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 : 1104279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104279 -395.34171 -395.34171 -335.59159 -368.91356 -90.014611 -547.8466 -395.34171 0 1104300 -395.3454 -395.3454 -28.130452 -60.722509 -9.3510173 -14.317831 -395.3454 0 1104400 -395.34585 -395.34585 -0.98049387 -1.5080711 -1.304865 -0.12854558 -395.34585 0 1104500 -395.34586 -395.34586 0.31298164 -0.57183954 0.83084357 0.67994091 -395.34586 0 1104600 -395.34586 -395.34586 0.68558779 0.080205295 0.62391713 1.3526409 -395.34586 0 1104700 -395.34586 -395.34586 0.083572565 0.20475321 0.027472025 0.018492464 -395.34586 0 1104800 -395.34586 -395.34586 0.008328074 0.068850518 -0.041058817 -0.0028074783 -395.34586 0 1104900 -395.34586 -395.34586 0.16454851 0.10741339 0.1247017 0.26153043 -395.34586 0 1105000 -395.34586 -395.34586 0.040796239 0.045172084 0.12664146 -0.049424822 -395.34586 0 1105100 -395.34586 -395.34586 -3.5214984e-05 -0.00014632465 -5.8890496e-05 9.9570198e-05 -395.34586 0 1105200 -395.34586 -395.34586 -4.4028634e-05 3.3424792e-05 -7.4993817e-05 -9.0516877e-05 -395.34586 0 1105300 -395.34586 -395.34586 3.6203741e-08 5.356902e-08 6.6408245e-07 -6.0904025e-07 -395.34586 0 1105400 -395.34586 -395.34586 -2.2576132e-08 -2.1165293e-08 -2.4510231e-08 -2.2052872e-08 -395.34586 0 1105478 -395.34586 -395.34586 8.798285e-10 1.4543185e-09 -2.5455228e-09 3.7306898e-09 -395.34586 0 Loop time of 1.55422 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.341705888 -395.345856485 -395.345856485 Force two-norm initial, final = 0.820563 9.41194e-12 Force max component initial, final = 0.657727 4.47888e-12 Final line search alpha, max atom move = 1 4.47888e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 85.64 Neigh | 0.048158 | 0.048158 | 0.048158 | 0.0 | 3.10 Comm | 0.042583 | 0.042583 | 0.042583 | 0.0 | 2.74 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.08 Other | | 0.1309 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105478 -395.40167 -395.40167 -297.98602 -407.76337 -42.19373 -444.00095 -395.40167 0 1105500 -395.40401 -395.40401 -34.239864 -64.049626 -71.987254 33.317288 -395.40401 0 1105600 -395.4042 -395.4042 -1.4821306 -1.2896158 -0.089854326 -3.0669216 -395.4042 0 1105700 -395.40421 -395.40421 -0.77195416 -1.2588593 -0.84283324 -0.21416992 -395.40421 0 1105800 -395.40421 -395.40421 -0.86408358 -1.4680101 -0.67011261 -0.45412805 -395.40421 0 1105900 -395.40421 -395.40421 0.014710529 0.077348328 -0.052248177 0.019031436 -395.40421 0 1106000 -395.40421 -395.40421 0.0042179941 0.0172941 -0.0045452007 -9.4916779e-05 -395.40421 0 1106100 -395.40421 -395.40421 0.0024877716 0.0036531548 2.4714343e-05 0.0037854458 -395.40421 0 1106200 -395.40421 -395.40421 -0.042563453 -0.049353942 -0.058293738 -0.02004268 -395.40421 0 1106285 -395.40421 -395.40421 1.6138209e-06 -3.1753267e-05 5.4112055e-05 -1.7517326e-05 -395.40421 0 Loop time of 1.10367 on 1 procs for 807 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 = -395.401667053 -395.404213452 -395.404213452 Force two-norm initial, final = 0.738967 5.05549e-07 Force max component initial, final = 0.532824 1.31043e-07 Final line search alpha, max atom move = 1 1.31043e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93142 | 0.93142 | 0.93142 | 0.0 | 84.39 Neigh | 0.049572 | 0.049572 | 0.049572 | 0.0 | 4.49 Comm | 0.030482 | 0.030482 | 0.030482 | 0.0 | 2.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.09111 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106285 -395.44066 -395.44066 -201.64549 -346.89812 14.016188 -272.05454 -395.44066 0 1106300 -395.44143 -395.44143 12.255024 10.483365 13.929894 12.351813 -395.44143 0 1106400 -395.44157 -395.44157 1.7078411 -0.085247994 4.8581396 0.35063182 -395.44157 0 1106500 -395.44157 -395.44157 -0.61732895 0.27114115 -1.4527415 -0.67038645 -395.44157 0 1106600 -395.44157 -395.44157 -0.21572935 -0.045762066 -0.59604357 -0.0053824058 -395.44157 0 1106700 -395.44157 -395.44157 -0.00053985164 -0.0059959672 -0.006657353 0.011033765 -395.44157 0 1106800 -395.44157 -395.44157 0.0092081108 0.0061728361 0.014212179 0.0072393174 -395.44157 0 1106900 -395.44157 -395.44157 0.0030441234 0.0032514172 0.0054537153 0.00042723761 -395.44157 0 1107000 -395.44157 -395.44157 9.0663809e-07 -2.6496477e-05 2.461931e-05 4.5970814e-06 -395.44157 0 1107100 -395.44157 -395.44157 -2.59665e-08 -2.2094415e-08 -2.617142e-08 -2.9633663e-08 -395.44157 0 1107192 -395.44157 -395.44157 6.3455822e-10 5.655222e-10 7.3256548e-10 6.0558699e-10 -395.44157 0 Loop time of 1.18411 on 1 procs for 907 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.440662309 -395.441571839 -395.441571839 Force two-norm initial, final = 0.535274 1.77637e-12 Force max component initial, final = 0.416143 8.78341e-13 Final line search alpha, max atom move = 1 8.78341e-13 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 85.62 Neigh | 0.038812 | 0.038812 | 0.038812 | 0.0 | 3.28 Comm | 0.032265 | 0.032265 | 0.032265 | 0.0 | 2.72 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.08 Other | | 0.09792 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 67 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 : 1107192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107192 -395.45609 -395.45609 -59.770224 -186.83637 69.047178 -61.521479 -395.45609 0 1107200 -395.45617 -395.45617 -20.824442 -21.988039 -20.786545 -19.698743 -395.45617 0 1107300 -395.4562 -395.4562 -0.19130482 -1.3186612 -0.83173383 1.5764806 -395.4562 0 1107400 -395.4562 -395.4562 -1.0933594 -1.1696541 0.20206347 -2.3124875 -395.4562 0 1107500 -395.4562 -395.4562 -0.31894621 -0.48975568 0.11163691 -0.57871988 -395.4562 0 1107600 -395.4562 -395.4562 0.17207468 0.26873383 -0.2226387 0.4701289 -395.4562 0 1107700 -395.4562 -395.4562 0.0293101 0.042282933 0.069433517 -0.023786151 -395.4562 0 1107800 -395.4562 -395.4562 0.39749459 0.51148994 0.49766059 0.18333324 -395.4562 0 1107900 -395.4562 -395.4562 0.10893727 0.11274285 0.091893381 0.12217557 -395.4562 0 1108000 -395.4562 -395.4562 -0.00012414997 -0.00041023582 6.534456e-06 3.1251471e-05 -395.4562 0 1108100 -395.4562 -395.4562 2.6511701e-06 -2.3029553e-06 1.2011172e-05 -1.7547067e-06 -395.4562 0 1108200 -395.4562 -395.4562 -1.9221597e-08 -6.1273455e-08 5.9536836e-09 -2.3450194e-09 -395.4562 0 1108300 -395.4562 -395.4562 -3.4603543e-09 6.7307493e-09 -3.8651457e-09 -1.3246667e-08 -395.4562 0 1108400 -395.4562 -395.4562 -2.2137364e-09 -5.716721e-10 -4.1337619e-09 -1.935775e-09 -395.4562 0 1108416 -395.4562 -395.4562 7.2226549e-10 -3.0121167e-10 8.1905391e-10 1.6489542e-09 -395.4562 0 Loop time of 1.59066 on 1 procs for 1224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.45609424 -395.456199669 -395.456199669 Force two-norm initial, final = 0.250955 2.82259e-12 Force max component initial, final = 0.224075 1.97751e-12 Final line search alpha, max atom move = 1 1.97751e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.396 | 1.396 | 1.396 | 0.0 | 87.76 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 0.81 Comm | 0.042113 | 0.042113 | 0.042113 | 0.0 | 2.65 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.02 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.08 Other | | 0.1379 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1108416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108416 -395.44906 -395.44906 82.094776 -4.5941283 123.68698 127.19148 -395.44906 0 1108500 -395.44932 -395.44932 -1.5410759 -5.6782787 -1.6481205 2.7031714 -395.44932 0 1108600 -395.44932 -395.44932 -0.48369921 -0.20155055 -0.30072713 -0.94881996 -395.44932 0 1108700 -395.44932 -395.44932 -0.33113812 -0.52649623 -0.060725823 -0.40619229 -395.44932 0 1108800 -395.44932 -395.44932 -0.51358473 -0.42052763 -0.57737095 -0.54285561 -395.44932 0 1108900 -395.44932 -395.44932 -0.06485598 -0.13511914 -0.033078998 -0.026369801 -395.44932 0 1109000 -395.44932 -395.44932 -0.075600155 -0.068687093 -0.0063119272 -0.15180145 -395.44932 0 1109100 -395.44932 -395.44932 -0.062464523 -0.080925665 -0.049363077 -0.057104828 -395.44932 0 1109200 -395.44932 -395.44932 -0.065862067 -0.070858679 -0.071188399 -0.055539123 -395.44932 0 1109300 -395.44932 -395.44932 -0.034563662 -0.03088077 -0.047166514 -0.025643704 -395.44932 0 1109400 -395.44932 -395.44932 -0.0019248991 -0.004406754 0.0021905007 -0.0035584441 -395.44932 0 1109425 -395.44932 -395.44932 0.0015061765 0.0022309446 -0.010730423 0.013018008 -395.44932 0 Loop time of 1.28419 on 1 procs for 1009 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449063909 -395.449320507 -395.449320507 Force two-norm initial, final = 0.218401 2.07137e-05 Force max component initial, final = 0.152531 1.56116e-05 Final line search alpha, max atom move = 1 1.56116e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 87.41 Neigh | 0.016019 | 0.016019 | 0.016019 | 0.0 | 1.25 Comm | 0.034113 | 0.034113 | 0.034113 | 0.0 | 2.66 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.09 Other | | 0.1102 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1109425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109425 -395.42084 -395.42084 180.20318 118.13854 175.38537 247.08562 -395.42084 0 1109500 -395.42146 -395.42146 7.8376569 -3.2200161 19.304861 7.4281256 -395.42146 0 1109600 -395.42148 -395.42148 2.41194 3.4297878 0.97508906 2.8309431 -395.42148 0 1109700 -395.42148 -395.42148 -0.046384838 0.047542997 -0.21243007 0.02573256 -395.42148 0 1109800 -395.42148 -395.42148 0.00092937027 0.0044066497 -0.0028842616 0.0012657227 -395.42148 0 1109900 -395.42148 -395.42148 -8.2026264e-05 -2.5028839e-05 -0.00011011236 -0.00011093759 -395.42148 0 1110000 -395.42148 -395.42148 -7.9537968e-07 2.4383013e-06 -3.2757929e-06 -1.5486474e-06 -395.42148 0 1110100 -395.42148 -395.42148 -2.8827031e-08 -4.4653151e-08 -1.2049098e-08 -2.9778845e-08 -395.42148 0 1110200 -395.42148 -395.42148 -4.6493347e-10 -3.0282425e-09 2.2388092e-10 1.4095611e-09 -395.42148 0 1110243 -395.42148 -395.42148 -1.7845725e-10 1.4997818e-09 -4.4739236e-10 -1.5877612e-09 -395.42148 0 Loop time of 1.05677 on 1 procs for 818 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.42083965 -395.421479699 -395.421479699 Force two-norm initial, final = 0.397312 3.92088e-12 Force max component initial, final = 0.296338 1.90437e-12 Final line search alpha, max atom move = 1 1.90437e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91663 | 0.91663 | 0.91663 | 0.0 | 86.74 Neigh | 0.020458 | 0.020458 | 0.020458 | 0.0 | 1.94 Comm | 0.02844 | 0.02844 | 0.02844 | 0.0 | 2.69 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.08 Other | | 0.0902 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1110243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110243 -395.37337 -395.37337 220.13869 149.57857 199.49592 311.3416 -395.37337 0 1110300 -395.37424 -395.37424 -4.6275588 -1.1386197 -8.6154388 -4.1286178 -395.37424 0 1110400 -395.37429 -395.37429 -0.26322944 -0.095550176 0.025109495 -0.71924763 -395.37429 0 1110500 -395.37429 -395.37429 -0.61715746 -0.67015457 -0.14027746 -1.0410404 -395.37429 0 1110600 -395.37429 -395.37429 -0.074404168 -0.48347651 -0.43291948 0.69318349 -395.37429 0 1110700 -395.37429 -395.37429 0.0038036768 0.0069587387 -0.0028516252 0.007303917 -395.37429 0 1110800 -395.37429 -395.37429 0.00013799419 0.00091328102 0.00050720323 -0.0010065017 -395.37429 0 1110900 -395.37429 -395.37429 -0.00033117141 -0.00066936702 -0.00038874409 6.4596874e-05 -395.37429 0 1111000 -395.37429 -395.37429 -3.3564835e-08 -1.7346635e-06 -2.4026335e-06 4.0366025e-06 -395.37429 0 1111023 -395.37429 -395.37429 -3.6095331e-09 2.1663133e-08 -2.8908941e-08 -3.5827912e-09 -395.37429 0 Loop time of 1.02012 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.373366315 -395.374289764 -395.374289764 Force two-norm initial, final = 0.486383 2.85873e-10 Force max component initial, final = 0.373479 7.04154e-11 Final line search alpha, max atom move = 0.5 3.52077e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86903 | 0.86903 | 0.86903 | 0.0 | 85.19 Neigh | 0.037442 | 0.037442 | 0.037442 | 0.0 | 3.67 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.76 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.08 Other | | 0.08447 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111023 -395.31306 -395.31306 251.08073 165.02305 198.9816 389.23754 -395.31306 0 1111100 -395.31463 -395.31463 0.42370738 -0.52799139 0.457216 1.3418975 -395.31463 0 1111200 -395.31467 -395.31467 1.3714685 2.262666 1.2440042 0.60773521 -395.31467 0 1111300 -395.31467 -395.31467 0.44277567 0.73011638 0.34412893 0.25408171 -395.31467 0 1111400 -395.31467 -395.31467 -0.49166705 -0.40104273 -0.6437575 -0.43020093 -395.31467 0 1111500 -395.31467 -395.31467 -0.05628799 -0.017505454 -0.11489413 -0.036464389 -395.31467 0 1111600 -395.31467 -395.31467 0.016805835 0.01220353 0.011858475 0.026355499 -395.31467 0 1111700 -395.31467 -395.31467 -0.00023776296 0.0030558704 -0.00057098138 -0.0031981779 -395.31467 0 1111800 -395.31467 -395.31467 -1.9880426e-06 -7.2558314e-06 -2.405223e-06 3.6969267e-06 -395.31467 0 1111895 -395.31467 -395.31467 3.6225726e-07 7.3325582e-06 -6.5973183e-06 3.5153179e-07 -395.31467 0 Loop time of 1.12805 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.313061597 -395.314666562 -395.314666562 Force two-norm initial, final = 0.571478 1.18961e-08 Force max component initial, final = 0.46704 8.80061e-09 Final line search alpha, max atom move = 1 8.80061e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9657 | 0.9657 | 0.9657 | 0.0 | 85.61 Neigh | 0.033711 | 0.033711 | 0.033711 | 0.0 | 2.99 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 2.77 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.09628 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 62 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 : 1111895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111895 -395.25207 -395.25207 264.03955 175.09573 188.85131 428.1716 -395.25207 0 1111900 -395.25331 -395.25331 257.92184 74.742193 103.67949 595.34382 -395.25331 0 1112000 -395.25414 -395.25414 -1.7045412 -9.5243906 5.5292735 -1.1185065 -395.25414 0 1112100 -395.25415 -395.25415 1.5835883 1.3998156 0.83109972 2.5198495 -395.25415 0 1112200 -395.25415 -395.25415 0.045426576 0.074936348 -0.0050243839 0.066367762 -395.25415 0 1112300 -395.25415 -395.25415 0.0057096151 0.005964151 0.0052340789 0.0059306154 -395.25415 0 1112400 -395.25415 -395.25415 2.1182486e-05 2.3484049e-05 2.8803712e-05 1.1259698e-05 -395.25415 0 1112500 -395.25415 -395.25415 2.7277565e-05 1.8401194e-05 3.660402e-05 2.6827482e-05 -395.25415 0 1112535 -395.25415 -395.25415 -8.3052262e-07 -8.3539699e-07 -8.5795939e-07 -7.9821149e-07 -395.25415 0 Loop time of 0.859053 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252072566 -395.254149868 -395.254149868 Force two-norm initial, final = 0.612509 1.84364e-09 Force max component initial, final = 0.513919 1.03018e-09 Final line search alpha, max atom move = 1 1.03018e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71233 | 0.71233 | 0.71233 | 0.0 | 82.92 Neigh | 0.050896 | 0.050896 | 0.050896 | 0.0 | 5.92 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 2.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.07027 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24009 ave 24009 max 24009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24009 Ave neighs/atom = 206.974 Neighbor list builds = 90 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 : 1112535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112535 -395.19714 -395.19714 200.18028 100.64179 177.56859 322.33045 -395.19714 0 1112600 -395.19822 -395.19822 -1.3689444 1.7730903 2.6136054 -8.4935288 -395.19822 0 1112700 -395.19826 -395.19826 0.032081124 -0.079599189 0.10030986 0.075532698 -395.19826 0 1112800 -395.19826 -395.19826 -0.48185056 -0.35352298 -1.0143672 -0.077661465 -395.19826 0 1112900 -395.19826 -395.19826 0.0023222019 0.0063115819 0.002536086 -0.0018810621 -395.19826 0 1113000 -395.19826 -395.19826 0.00059024157 0.00048111959 0.00055661645 0.00073298866 -395.19826 0 1113100 -395.19826 -395.19826 9.0557301e-07 1.2086276e-06 1.0674606e-06 4.4063086e-07 -395.19826 0 1113200 -395.19826 -395.19826 2.2997527e-08 2.8234315e-08 5.5134698e-09 3.5244796e-08 -395.19826 0 1113300 -395.19826 -395.19826 5.7584949e-09 5.2111809e-09 7.8412898e-09 4.2230141e-09 -395.19826 0 1113326 -395.19826 -395.19826 4.5177828e-09 1.1346165e-10 9.85738e-09 3.5825069e-09 -395.19826 0 Loop time of 1.02492 on 1 procs for 791 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.197136058 -395.198258348 -395.198258348 Force two-norm initial, final = 0.466584 1.27042e-11 Force max component initial, final = 0.387016 1.18385e-11 Final line search alpha, max atom move = 1 1.18385e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87081 | 0.87081 | 0.87081 | 0.0 | 84.96 Neigh | 0.038209 | 0.038209 | 0.038209 | 0.0 | 3.73 Comm | 0.028716 | 0.028716 | 0.028716 | 0.0 | 2.80 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.08614 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24025 ave 24025 max 24025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24025 Ave neighs/atom = 207.112 Neighbor list builds = 72 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 : 1113326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113326 -395.14929 -395.14929 144.01695 44.940847 145.55897 241.55104 -395.14929 0 1113400 -395.14986 -395.14986 -1.4728133 -0.73456317 3.1777106 -6.8615872 -395.14986 0 1113500 -395.14988 -395.14988 -0.21826322 -1.2462475 0.31025544 0.28120237 -395.14988 0 1113600 -395.14988 -395.14988 -0.83632906 -0.62579437 -1.0280767 -0.8551161 -395.14988 0 1113700 -395.14988 -395.14988 0.14663573 0.14139137 0.15603868 0.14247714 -395.14988 0 1113800 -395.14989 -395.14989 -0.0056741565 -0.0024575446 -0.0037921726 -0.010772752 -395.14989 0 1113900 -395.14989 -395.14989 -0.0026314508 -0.002683852 -0.004058555 -0.0011519454 -395.14989 0 1114000 -395.14989 -395.14989 -0.00065096347 -0.00092694282 0.0039064806 -0.0049324282 -395.14989 0 1114100 -395.14989 -395.14989 4.1407341e-07 1.5251463e-06 -1.5272293e-06 1.2443031e-06 -395.14989 0 1114200 -395.14989 -395.14989 2.8627407e-07 3.2788948e-07 2.1822511e-07 3.1270764e-07 -395.14989 0 1114299 -395.14989 -395.14989 1.2443255e-09 -1.7130056e-09 2.7448932e-09 2.7010891e-09 -395.14989 0 Loop time of 1.28098 on 1 procs for 973 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 = -395.149293702 -395.149885009 -395.149885009 Force two-norm initial, final = 0.34816 5.59603e-12 Force max component initial, final = 0.290105 3.29719e-12 Final line search alpha, max atom move = 1 3.29719e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 85.96 Neigh | 0.034903 | 0.034903 | 0.034903 | 0.0 | 2.72 Comm | 0.035028 | 0.035028 | 0.035028 | 0.0 | 2.73 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.08 Other | | 0.1087 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 58 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 : 1114299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114299 -395.11327 -395.11327 90.027345 10.676149 82.569477 176.83641 -395.11327 0 1114300 -395.11329 -395.11329 -41.44909 -88.813836 -44.764659 9.231226 -395.11329 0 1114400 -395.11354 -395.11354 -5.9398632 -4.7444638 -8.3595388 -4.7155871 -395.11354 0 1114500 -395.11355 -395.11355 0.051090503 0.031181753 0.070618863 0.051470895 -395.11355 0 1114600 -395.11355 -395.11355 0.030955843 0.13114401 -0.029320973 -0.0089555117 -395.11355 0 1114700 -395.11355 -395.11355 -0.0024538777 0.0026688373 -0.010064349 3.3878212e-05 -395.11355 0 1114800 -395.11355 -395.11355 6.7717954e-06 -0.00013192414 0.00022626684 -7.4027314e-05 -395.11355 0 1114900 -395.11355 -395.11355 8.3608137e-07 7.3063083e-07 1.0960139e-06 6.8159938e-07 -395.11355 0 1115000 -395.11355 -395.11355 -2.6660636e-08 -1.9640968e-08 -2.7495172e-08 -3.2845768e-08 -395.11355 0 1115100 -395.11355 -395.11355 7.6996754e-09 1.7804183e-08 8.9215413e-09 -3.6266982e-09 -395.11355 0 1115122 -395.11355 -395.11355 6.0979831e-09 3.3387123e-09 4.7931701e-09 1.0162067e-08 -395.11355 0 Loop time of 1.11483 on 1 procs for 823 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113273852 -395.113548449 -395.113548449 Force two-norm initial, final = 0.237539 1.44578e-11 Force max component initial, final = 0.212427 1.2207e-11 Final line search alpha, max atom move = 1 1.2207e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94911 | 0.94911 | 0.94911 | 0.0 | 85.14 Neigh | 0.036842 | 0.036842 | 0.036842 | 0.0 | 3.30 Comm | 0.030926 | 0.030926 | 0.030926 | 0.0 | 2.77 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.08 Other | | 0.09684 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 Neighbor list builds = 64 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 : 1115122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115122 -395.09267 -395.09267 32.661736 -14.399631 1.4404316 110.94441 -395.09267 0 1115200 -395.09275 -395.09275 -3.348303 -3.7676283 -2.1445857 -4.1326951 -395.09275 0 1115300 -395.09275 -395.09275 -0.56390376 -0.11241353 -0.93916542 -0.64013235 -395.09275 0 1115400 -395.09275 -395.09275 -0.0033734363 -0.0029721627 -0.0081748896 0.0010267433 -395.09275 0 1115500 -395.09275 -395.09275 -2.1437689e-05 -1.9264982e-05 -2.757518e-05 -1.7472905e-05 -395.09275 0 1115600 -395.09275 -395.09275 -1.3281552e-07 -7.9834228e-08 -1.3039072e-07 -1.8822162e-07 -395.09275 0 1115700 -395.09275 -395.09275 2.6732797e-08 3.3766481e-08 4.0352966e-08 6.0789449e-09 -395.09275 0 Loop time of 0.742773 on 1 procs for 578 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092674305 -395.092753786 -395.092753786 Force two-norm initial, final = 0.135261 6.47762e-11 Force max component initial, final = 0.133292 4.84861e-11 Final line search alpha, max atom move = 1 4.84861e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64086 | 0.64086 | 0.64086 | 0.0 | 86.28 Neigh | 0.016935 | 0.016935 | 0.016935 | 0.0 | 2.28 Comm | 0.021242 | 0.021242 | 0.021242 | 0.0 | 2.86 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.06297 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115700 -395.08845 -395.08845 -27.805929 -42.039374 -79.403484 38.025072 -395.08845 0 1115800 -395.0885 -395.0885 1.6349346 2.4805347 1.6084215 0.81584766 -395.0885 0 1115900 -395.0885 -395.0885 0.6664971 0.47088472 1.2584928 0.27011378 -395.0885 0 1116000 -395.0885 -395.0885 0.7340495 1.0990842 0.4034018 0.69966246 -395.0885 0 1116100 -395.0885 -395.0885 -0.0028177455 0.012654371 -0.021099125 -8.4821272e-06 -395.0885 0 1116200 -395.0885 -395.0885 -0.0012417525 0.0027007814 0.0063248277 -0.012750867 -395.0885 0 1116300 -395.0885 -395.0885 -7.8063003e-05 -5.0798459e-05 -3.4351529e-05 -0.00014903902 -395.0885 0 1116400 -395.0885 -395.0885 -1.0630533e-06 -1.8155477e-06 -1.3355733e-05 1.198212e-05 -395.0885 0 1116499 -395.0885 -395.0885 2.438857e-09 6.26302e-08 4.0569035e-08 -9.5882664e-08 -395.0885 0 Loop time of 1.00579 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088446573 -395.088498232 -395.088498232 Force two-norm initial, final = 0.119377 1.55792e-10 Force max component initial, final = 0.095403 1.15188e-10 Final line search alpha, max atom move = 1 1.15188e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87912 | 0.87912 | 0.87912 | 0.0 | 87.41 Neigh | 0.011541 | 0.011541 | 0.011541 | 0.0 | 1.15 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 2.70 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.08696 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 1116499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116499 -395.09893 -395.09893 -89.177743 -80.776684 -140.31153 -46.445016 -395.09893 0 1116500 -395.09894 -395.09894 9.3019051 15.975395 -26.255598 38.185918 -395.09894 0 1116600 -395.09916 -395.09916 -2.7536095 -1.9804498 -3.4230329 -2.8573458 -395.09916 0 1116700 -395.09916 -395.09916 -0.20253215 0.93467731 -0.82080011 -0.72147364 -395.09916 0 1116800 -395.09916 -395.09916 0.088026449 0.13451766 0.024837704 0.10472398 -395.09916 0 1116801 -395.09916 -395.09916 -0.10069431 -0.044369375 -0.1781239 -0.07958967 -395.09916 0 Loop time of 0.400081 on 1 procs for 302 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 = -395.098930701 -395.099159348 -395.099159348 Force two-norm initial, final = 0.207642 0.000290871 Force max component initial, final = 0.168576 0.000213995 Final line search alpha, max atom move = 1 0.000213995 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33542 | 0.33542 | 0.33542 | 0.0 | 83.84 Neigh | 0.018442 | 0.018442 | 0.018442 | 0.0 | 4.61 Comm | 0.011404 | 0.011404 | 0.011404 | 0.0 | 2.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.08 Other | | 0.03441 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116801 -395.12105 -395.12105 -149.54547 -131.77598 -170.60324 -146.2572 -395.12105 0 1116900 -395.12172 -395.12172 -7.9397597 -2.9939927 -10.47136 -10.353927 -395.12172 0 1117000 -395.12173 -395.12173 -0.25073346 -0.63376655 0.24958851 -0.36802233 -395.12173 0 1117100 -395.12173 -395.12173 -0.18154438 -0.054412275 -0.34487618 -0.14534468 -395.12173 0 1117200 -395.12173 -395.12173 -0.058208131 -0.045580117 -0.13176109 0.0027168141 -395.12173 0 1117300 -395.12173 -395.12173 -0.00024969302 -0.00019919842 -0.0002789946 -0.00027088603 -395.12173 0 1117400 -395.12173 -395.12173 -4.3882175e-05 -3.6132303e-05 -4.0140424e-05 -5.5373798e-05 -395.12173 0 1117500 -395.12173 -395.12173 -2.6191271e-08 5.7162333e-09 -1.523724e-08 -6.9052808e-08 -395.12173 0 1117597 -395.12173 -395.12173 2.0869279e-08 2.9092866e-08 9.1523474e-09 2.4362625e-08 -395.12173 0 Loop time of 0.968839 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121054065 -395.121726993 -395.121726993 Force two-norm initial, final = 0.321411 4.87701e-11 Force max component initial, final = 0.204941 3.49434e-11 Final line search alpha, max atom move = 1 3.49434e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84341 | 0.84341 | 0.84341 | 0.0 | 87.05 Neigh | 0.016045 | 0.016045 | 0.016045 | 0.0 | 1.66 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 2.71 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.09 Other | | 0.08215 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1117597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117597 -395.15244 -395.15244 -225.36235 -205.70369 -190.49181 -279.89154 -395.15244 0 1117600 -395.15333 -395.15333 -473.54098 -389.89306 -524.48764 -506.24224 -395.15333 0 1117700 -395.1541 -395.1541 -22.028659 -1.082025 -42.918873 -22.085078 -395.1541 0 1117800 -395.15412 -395.15412 -0.30563554 -0.39816156 -0.38507503 -0.13367002 -395.15412 0 1117900 -395.15412 -395.15412 -0.19843571 0.060725233 -0.1303436 -0.52568875 -395.15412 0 1118000 -395.15412 -395.15412 -0.30029294 -0.16060933 -0.40643702 -0.33383246 -395.15412 0 1118100 -395.15412 -395.15412 -0.10874221 -0.22642162 -0.012937627 -0.086867391 -395.15412 0 1118200 -395.15412 -395.15412 -0.019025125 -0.068967803 0.055138217 -0.043245789 -395.15412 0 1118300 -395.15412 -395.15412 -0.00060960922 -0.002038394 -0.0016658601 0.0018754264 -395.15412 0 1118400 -395.15412 -395.15412 -3.3150485e-06 0.00029205328 -0.00029210582 -9.8926107e-06 -395.15412 0 1118500 -395.15412 -395.15412 4.0936907e-08 -6.2480904e-08 1.8806255e-07 -2.7709265e-09 -395.15412 0 1118504 -395.15412 -395.15412 1.7014593e-07 2.247704e-07 1.6622331e-07 1.1944407e-07 -395.15412 0 Loop time of 1.19156 on 1 procs for 907 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152435786 -395.154117916 -395.154117916 Force two-norm initial, final = 0.488685 3.6596e-10 Force max component initial, final = 0.336142 2.69888e-10 Final line search alpha, max atom move = 1 2.69888e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 84.64 Neigh | 0.045743 | 0.045743 | 0.045743 | 0.0 | 3.84 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 2.83 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.08 Other | | 0.1024 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 75 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 : 1118504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118504 -395.19027 -395.19027 -232.30504 -193.62381 -209.031 -294.26032 -395.19027 0 1118600 -395.19173 -395.19173 2.3550868 5.6701965 3.0826044 -1.6875405 -395.19173 0 1118700 -395.19174 -395.19174 0.36354151 1.0985261 -0.55356012 0.54565858 -395.19174 0 1118800 -395.19174 -395.19174 0.33038317 0.24744768 0.37010069 0.37360114 -395.19174 0 1118900 -395.19174 -395.19174 -0.035813346 0.23926851 -0.12489852 -0.22181003 -395.19174 0 1119000 -395.19174 -395.19174 0.01685183 0.012200993 0.020383389 0.017971107 -395.19174 0 1119100 -395.19174 -395.19174 -2.0186161e-05 5.6555785e-05 8.6142055e-05 -0.00020325632 -395.19174 0 1119200 -395.19174 -395.19174 -1.4224863e-06 -1.1647797e-06 -2.170183e-06 -9.3249617e-07 -395.19174 0 1119216 -395.19174 -395.19174 2.2493744e-07 1.4882351e-07 2.1077643e-07 3.1521237e-07 -395.19174 0 Loop time of 0.909523 on 1 procs for 712 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 = -395.190269328 -395.19173705 -395.19173705 Force two-norm initial, final = 0.503898 6.96082e-10 Force max component initial, final = 0.353268 3.78369e-10 Final line search alpha, max atom move = 1 3.78369e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77335 | 0.77335 | 0.77335 | 0.0 | 85.03 Neigh | 0.03283 | 0.03283 | 0.03283 | 0.0 | 3.61 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.08 Other | | 0.07686 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 60 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 : 1119216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119216 -395.22267 -395.22267 -184.67748 -127.294 -211.73589 -215.00256 -395.22267 0 1119300 -395.22337 -395.22337 1.2344356 0.82802907 0.96108539 1.9141922 -395.22337 0 1119400 -395.22337 -395.22337 -0.28574057 -0.24808303 -0.30741781 -0.30172085 -395.22337 0 1119500 -395.22337 -395.22337 -0.00020725646 -0.00081755134 0.00037896024 -0.00018317827 -395.22337 0 1119600 -395.22337 -395.22337 0.00060487591 0.00084183356 0.00023222131 0.00074057286 -395.22337 0 1119700 -395.22337 -395.22337 1.2927741e-07 3.1514588e-06 -7.5252275e-07 -2.0111038e-06 -395.22337 0 1119800 -395.22337 -395.22337 2.18699e-09 8.6512699e-09 1.4870542e-09 -3.5773539e-09 -395.22337 0 1119802 -395.22337 -395.22337 -7.718801e-10 -7.7162283e-10 -9.8246456e-10 -5.615529e-10 -395.22337 0 Loop time of 0.776766 on 1 procs for 586 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 = -395.222667221 -395.223371733 -395.223371733 Force two-norm initial, final = 0.400648 2.08357e-12 Force max component initial, final = 0.258031 1.17893e-12 Final line search alpha, max atom move = 1 1.17893e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6674 | 0.6674 | 0.6674 | 0.0 | 85.92 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.51 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 2.76 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.09 Other | | 0.06756 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119802 -395.24154 -395.24154 -136.86726 -59.188057 -184.25637 -167.15736 -395.24154 0 1119900 -395.24197 -395.24197 -0.88387283 -0.66574027 5.3501054 -7.3359836 -395.24197 0 1120000 -395.24197 -395.24197 -0.47980182 -0.84813837 -0.053762196 -0.53750488 -395.24197 0 1120100 -395.24197 -395.24197 -0.052857306 -0.03572085 -0.057797443 -0.065053625 -395.24197 0 1120200 -395.24197 -395.24197 0.0006123845 -0.0019726068 -0.012031209 0.015840969 -395.24197 0 1120300 -395.24197 -395.24197 8.4542021e-05 0.00040221103 -0.00012028352 -2.8301451e-05 -395.24197 0 1120400 -395.24197 -395.24197 3.3423533e-06 1.9021011e-05 8.1291785e-06 -1.7123129e-05 -395.24197 0 1120500 -395.24197 -395.24197 -3.6166979e-09 1.8543733e-08 -9.3394979e-09 -2.0054329e-08 -395.24197 0 1120600 -395.24197 -395.24197 1.4931766e-08 -1.1432795e-11 2.6242186e-08 1.8564544e-08 -395.24197 0 1120604 -395.24197 -395.24197 1.6864085e-09 2.9851526e-09 7.6379344e-10 1.3102795e-09 -395.24197 0 Loop time of 0.998658 on 1 procs for 802 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 = -395.241542614 -395.241973639 -395.241973639 Force two-norm initial, final = 0.312451 5.06755e-12 Force max component initial, final = 0.221076 3.58077e-12 Final line search alpha, max atom move = 1 3.58077e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8569 | 0.8569 | 0.8569 | 0.0 | 85.81 Neigh | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.80 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 2.78 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.08493 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 1120604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120604 -395.24576 -395.24576 -56.910316 61.909288 -136.6369 -96.003334 -395.24576 0 1120700 -395.24593 -395.24593 1.0137434 2.9145977 -0.79828002 0.92491265 -395.24593 0 1120800 -395.24594 -395.24594 -0.089023512 -0.11732737 -0.025115926 -0.12462724 -395.24594 0 1120900 -395.24594 -395.24594 -0.04536146 -0.062248256 -0.06860232 -0.0052338046 -395.24594 0 1121000 -395.24594 -395.24594 -0.00226462 -0.0085117085 0.019810841 -0.018092993 -395.24594 0 1121100 -395.24594 -395.24594 -0.00083293232 -0.0053410428 -0.0067761021 0.009618348 -395.24594 0 1121200 -395.24594 -395.24594 -7.5658689e-05 0.00010854116 -6.1543445e-05 -0.00027397378 -395.24594 0 1121202 -395.24594 -395.24594 -0.0039847686 -0.0044512377 -0.0043393431 -0.003163725 -395.24594 0 Loop time of 0.728341 on 1 procs for 598 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245759855 -395.245935509 -395.245935509 Force two-norm initial, final = 0.216535 8.40339e-06 Force max component initial, final = 0.163909 5.33833e-06 Final line search alpha, max atom move = 1 5.33833e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63604 | 0.63604 | 0.63604 | 0.0 | 87.33 Neigh | 0.008709 | 0.008709 | 0.008709 | 0.0 | 1.20 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.71 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.0631 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121202 -395.23435 -395.23435 56.924847 222.24777 -92.117429 40.644203 -395.23435 0 1121300 -395.23446 -395.23446 -2.8639955 -4.549738 -0.5930543 -3.4491941 -395.23446 0 1121400 -395.23446 -395.23446 0.95598048 0.94070094 0.75756419 1.1696763 -395.23446 0 1121500 -395.23446 -395.23446 -0.12955631 0.18803579 -0.14244908 -0.43425563 -395.23446 0 1121600 -395.23446 -395.23446 0.079215119 -0.084238688 0.28322384 0.038660206 -395.23446 0 1121700 -395.23446 -395.23446 0.034180949 0.055900055 0.19911649 -0.15247369 -395.23446 0 1121800 -395.23446 -395.23446 0.012596517 0.068591847 -0.023840009 -0.0069622874 -395.23446 0 1121900 -395.23446 -395.23446 0.010860759 -0.0038161993 -0.03449779 0.070896268 -395.23446 0 1122000 -395.23446 -395.23446 0.0024766201 -0.0016996743 0.0028821017 0.0062474328 -395.23446 0 1122100 -395.23446 -395.23446 0.016403544 0.016718151 0.017106793 0.015385688 -395.23446 0 1122200 -395.23446 -395.23446 0.02665076 0.029005743 0.025218699 0.025727837 -395.23446 0 1122300 -395.23446 -395.23446 0.0027932366 0.0048056553 -0.00043818355 0.0040122381 -395.23446 0 1122400 -395.23446 -395.23446 -1.3028174e-07 -5.1396633e-07 -5.5675849e-07 6.798796e-07 -395.23446 0 1122500 -395.23446 -395.23446 -1.5932662e-09 4.0659921e-09 2.1109379e-09 -1.0956729e-08 -395.23446 0 1122583 -395.23446 -395.23446 -1.1981159e-08 -9.0286567e-09 -1.0828334e-08 -1.6086488e-08 -395.23446 0 Loop time of 1.6633 on 1 procs for 1381 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 = -395.234348273 -395.234459436 -395.234459436 Force two-norm initial, final = 0.293467 2.68527e-11 Force max component initial, final = 0.266584 1.92971e-11 Final line search alpha, max atom move = 1 1.92971e-11 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4666 | 1.4666 | 1.4666 | 0.0 | 88.18 Neigh | 0.0045919 | 0.0045919 | 0.0045919 | 0.0 | 0.28 Comm | 0.045249 | 0.045249 | 0.045249 | 0.0 | 2.72 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.09 Other | | 0.145 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 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 : 1122583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122583 -395.20516 -395.20516 187.53023 374.34337 -42.60542 230.85273 -395.20516 0 1122600 -395.20593 -395.20593 9.3801474 -1.1206646 6.9448109 22.316296 -395.20593 0 1122700 -395.20609 -395.20609 -0.33844647 -1.0257904 0.53171707 -0.52126603 -395.20609 0 1122800 -395.20609 -395.20609 0.39194394 -0.40124284 0.0023545788 1.5747201 -395.20609 0 1122900 -395.20609 -395.20609 0.2266614 0.22871465 0.10037522 0.35089431 -395.20609 0 1123000 -395.20609 -395.20609 0.03547686 0.015772002 0.054163189 0.03649539 -395.20609 0 1123100 -395.20609 -395.20609 0.020793791 0.011522738 -0.0040169547 0.05487559 -395.20609 0 1123200 -395.20609 -395.20609 0.024971886 0.029738843 0.016766209 0.028410606 -395.20609 0 1123300 -395.20609 -395.20609 -0.0091638365 -0.010327074 -0.0084540964 -0.0087103393 -395.20609 0 1123400 -395.20609 -395.20609 -1.431281e-06 -5.0105743e-07 2.8850606e-06 -6.6778461e-06 -395.20609 0 1123500 -395.20609 -395.20609 3.8804876e-08 9.3142407e-08 5.7863608e-08 -3.4591387e-08 -395.20609 0 1123567 -395.20609 -395.20609 6.0211061e-09 9.5171282e-09 3.7226799e-09 4.8235103e-09 -395.20609 0 Loop time of 1.18895 on 1 procs for 984 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205159784 -395.206092597 -395.206092597 Force two-norm initial, final = 0.53652 1.52025e-11 Force max component initial, final = 0.449057 1.14153e-11 Final line search alpha, max atom move = 1 1.14153e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 85.65 Neigh | 0.034894 | 0.034894 | 0.034894 | 0.0 | 2.93 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 2.83 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.09 Other | | 0.1009 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123567 -395.16 -395.16 280.03784 428.95167 13.000227 398.16162 -395.16 0 1123600 -395.16242 -395.16242 -4.0903045 -3.972868 -3.0275351 -5.2705104 -395.16242 0 1123700 -395.16261 -395.16261 -1.3333763 -8.7922693 -0.35965196 5.1517924 -395.16261 0 1123800 -395.16262 -395.16262 0.16634546 0.19229512 0.12355021 0.18319105 -395.16262 0 1123900 -395.16262 -395.16262 0.30226586 0.52446504 0.40420401 -0.021871472 -395.16262 0 1124000 -395.16262 -395.16262 -0.013836746 -0.029248019 0.0088181806 -0.021080398 -395.16262 0 1124100 -395.16262 -395.16262 -0.061406509 -0.086981833 -0.049370804 -0.047866891 -395.16262 0 1124200 -395.16262 -395.16262 -0.0058723582 -0.0059003427 -0.0028000817 -0.0089166503 -395.16262 0 1124300 -395.16262 -395.16262 0.0016731502 0.025463003 -0.014742421 -0.005701131 -395.16262 0 1124400 -395.16262 -395.16262 1.9582371e-06 -2.6407354e-05 4.1541247e-05 -9.2591817e-06 -395.16262 0 1124500 -395.16262 -395.16262 8.8123669e-09 6.8622704e-09 -9.1272059e-10 2.0487551e-08 -395.16262 0 1124600 -395.16262 -395.16262 1.9924227e-09 3.6903862e-09 8.7915643e-10 1.4077254e-09 -395.16262 0 1124625 -395.16262 -395.16262 6.4357375e-10 7.5202411e-10 2.1077402e-10 9.6792312e-10 -395.16262 0 Loop time of 1.36022 on 1 procs for 1058 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160002594 -395.162621908 -395.162621908 Force two-norm initial, final = 0.717022 2.07067e-12 Force max component initial, final = 0.514704 1.16158e-12 Final line search alpha, max atom move = 1 1.16158e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1482 | 1.1482 | 1.1482 | 0.0 | 84.41 Neigh | 0.055377 | 0.055377 | 0.055377 | 0.0 | 4.07 Comm | 0.038869 | 0.038869 | 0.038869 | 0.0 | 2.86 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.08 Other | | 0.1164 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 1124625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124625 -395.10562 -395.10562 305.37597 367.91442 61.834771 486.37872 -395.10562 0 1124700 -395.10963 -395.10963 9.1311918 2.7411417 20.8247 3.8277338 -395.10963 0 1124800 -395.1097 -395.1097 5.6432534 8.4701777 3.4475326 5.01205 -395.1097 0 1124900 -395.1097 -395.1097 0.16808805 0.013207154 0.1806086 0.31044838 -395.1097 0 1125000 -395.1097 -395.1097 -0.000777338 -0.02850139 -0.018064132 0.044233508 -395.1097 0 1125100 -395.1097 -395.1097 0.00021581596 -0.00020054481 0.0015886946 -0.00074070193 -395.1097 0 1125200 -395.1097 -395.1097 -1.4498179e-05 -1.8376263e-06 -8.7492199e-06 -3.2907691e-05 -395.1097 0 1125300 -395.1097 -395.1097 -3.1292471e-06 -2.4033805e-06 -3.6525833e-06 -3.3317773e-06 -395.1097 0 1125400 -395.1097 -395.1097 -8.2431854e-08 -9.6418533e-08 -1.6737327e-07 1.6496239e-08 -395.1097 0 1125500 -395.1097 -395.1097 9.76948e-09 -1.5187733e-08 6.085411e-08 -1.6357936e-08 -395.1097 0 1125600 -395.1097 -395.1097 -3.1338984e-11 2.2275693e-09 -4.9282742e-10 -1.8287588e-09 -395.1097 0 1125696 -395.1097 -395.1097 2.9595014e-09 1.1669235e-09 5.3865844e-09 2.3249962e-09 -395.1097 0 Loop time of 1.35015 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 = -395.105622965 -395.109696064 -395.109696064 Force two-norm initial, final = 0.75756 7.22893e-12 Force max component initial, final = 0.583862 6.47034e-12 Final line search alpha, max atom move = 1 6.47034e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 85.01 Neigh | 0.045199 | 0.045199 | 0.045199 | 0.0 | 3.35 Comm | 0.038496 | 0.038496 | 0.038496 | 0.0 | 2.85 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.09 Other | | 0.1173 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1125696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125696 -395.04775 -395.04775 226.09711 171.1862 69.858349 437.24678 -395.04775 0 1125700 -395.04843 -395.04843 -111.72641 -256.53 -432.67589 354.02666 -395.04843 0 1125800 -395.05133 -395.05133 -2.9153136 -18.90815 -8.6306299 18.792839 -395.05133 0 1125900 -395.05134 -395.05134 0.75305391 1.3432959 1.4355254 -0.51965953 -395.05134 0 1126000 -395.05134 -395.05134 0.6382418 1.0794279 0.26860027 0.56669726 -395.05134 0 1126100 -395.05134 -395.05134 -0.00078958086 -0.0024640886 -0.0025139879 0.0026093339 -395.05134 0 1126200 -395.05134 -395.05134 -0.0012821476 -0.0014235359 -0.0035119909 0.0010890841 -395.05134 0 1126300 -395.05134 -395.05134 -6.3834611e-06 -7.3223577e-05 2.9611214e-05 2.4461979e-05 -395.05134 0 1126400 -395.05134 -395.05134 -4.6499814e-08 -6.2820346e-08 -9.1598468e-07 8.3930558e-07 -395.05134 0 1126500 -395.05134 -395.05134 1.0981209e-08 1.279256e-08 9.0633473e-09 1.108772e-08 -395.05134 0 1126600 -395.05134 -395.05134 -5.4112543e-10 3.8375359e-09 1.2115247e-09 -6.6724369e-09 -395.05134 0 1126606 -395.05134 -395.05134 -3.4169898e-09 -9.1282595e-09 -4.8307373e-10 -6.3963632e-10 -395.05134 0 Loop time of 1.1622 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047753522 -395.051339755 -395.051339755 Force two-norm initial, final = 0.59518 1.11807e-11 Force max component initial, final = 0.525148 1.09678e-11 Final line search alpha, max atom move = 1 1.09678e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98388 | 0.98388 | 0.98388 | 0.0 | 84.66 Neigh | 0.045577 | 0.045577 | 0.045577 | 0.0 | 3.92 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 2.87 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.09814 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 84 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 : 1126606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126606 -394.98636 -394.98636 130.44668 -69.517943 76.911801 383.94619 -394.98636 0 1126700 -394.98972 -394.98972 -1.8643213 -0.40949401 -3.3845315 -1.7989384 -394.98972 0 1126800 -394.98976 -394.98976 -1.4728143 -1.3047265 -1.8755822 -1.238134 -394.98976 0 1126900 -394.98977 -394.98977 0.27524034 0.88611376 -0.27875784 0.2183651 -394.98977 0 1127000 -394.98977 -394.98977 -0.001387463 -0.24028206 -0.004381124 0.2405008 -394.98977 0 1127100 -394.98977 -394.98977 -0.011089636 -0.011589269 -0.011628459 -0.010051179 -394.98977 0 1127200 -394.98977 -394.98977 0.0059714433 0.0034398736 0.0031876003 0.011286856 -394.98977 0 1127287 -394.98977 -394.98977 -0.00041204927 -0.00034516307 -0.00043095074 -0.00046003401 -394.98977 0 Loop time of 0.881885 on 1 procs for 681 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.986359851 -394.989766706 -394.989766706 Force two-norm initial, final = 0.504552 8.93449e-07 Force max component initial, final = 0.46132 5.52647e-07 Final line search alpha, max atom move = 1 5.52647e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72931 | 0.72931 | 0.72931 | 0.0 | 82.70 Neigh | 0.052593 | 0.052593 | 0.052593 | 0.0 | 5.96 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 2.95 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.08 Other | | 0.07312 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 96 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 : 1127287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127287 -394.92525 -394.92525 73.669678 -223.51066 88.474094 356.0456 -394.92525 0 1127300 -394.92809 -394.92809 -16.869006 -17.891788 -39.46706 6.7518307 -394.92809 0 1127400 -394.92865 -394.92865 -4.1229527 -2.05716 -0.93411672 -9.3775813 -394.92865 0 1127500 -394.92865 -394.92865 -0.90656113 -0.29305558 -1.8364419 -0.59018587 -394.92865 0 1127600 -394.92865 -394.92865 -0.33209202 -0.53206392 -0.28151931 -0.18269284 -394.92865 0 1127700 -394.92865 -394.92865 0.046744341 -0.25629695 0.20645354 0.19007644 -394.92865 0 1127800 -394.92865 -394.92865 -0.022316027 -0.026909903 -0.020730856 -0.01930732 -394.92865 0 1127900 -394.92865 -394.92865 -0.010331433 -0.012311212 -0.010570316 -0.0081127697 -394.92865 0 1128000 -394.92865 -394.92865 0.0041908645 0.011910235 0.01311231 -0.012449952 -394.92865 0 1128100 -394.92865 -394.92865 1.6078646e-05 9.7919758e-06 5.3478049e-07 3.7909183e-05 -394.92865 0 1128200 -394.92865 -394.92865 8.1752595e-06 1.0475765e-05 1.3834928e-05 2.1508579e-07 -394.92865 0 1128294 -394.92865 -394.92865 -9.1730737e-07 -2.7966965e-06 -3.7819774e-06 3.8267517e-06 -394.92865 0 Loop time of 1.25639 on 1 procs for 1007 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.925251542 -394.928651994 -394.928651994 Force two-norm initial, final = 0.541076 7.43853e-09 Force max component initial, final = 0.42793 4.59825e-09 Final line search alpha, max atom move = 1 4.59825e-09 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0855 | 1.0855 | 1.0855 | 0.0 | 86.40 Neigh | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.13 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 2.77 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.09 Other | | 0.1079 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 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 : 1128294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128294 -394.86721 -394.86721 63.706352 -192.33432 76.012115 307.44126 -394.86721 0 1128300 -394.8692 -394.8692 -53.636879 -184.13815 106.77391 -83.546398 -394.8692 0 1128400 -394.86994 -394.86994 2.5221014 7.0872575 0.16014566 0.31890093 -394.86994 0 1128500 -394.86995 -394.86995 0.56870007 0.62308071 0.20184777 0.88117173 -394.86995 0 1128600 -394.86995 -394.86995 1.1529693 0.71616633 1.9584426 0.78429908 -394.86995 0 1128700 -394.86995 -394.86995 -0.36745146 -0.45649598 0.12229002 -0.76814843 -394.86995 0 1128800 -394.86995 -394.86995 -0.097218285 -0.18698102 -0.036571435 -0.0681024 -394.86995 0 1128900 -394.86995 -394.86995 -0.010458887 -0.0075653324 -0.012941149 -0.01087018 -394.86995 0 1129000 -394.86995 -394.86995 0.0083794459 0.017927205 0.018962701 -0.011751568 -394.86995 0 1129100 -394.86995 -394.86995 -5.2370974e-06 -9.6789825e-05 0.00010961166 -2.8533127e-05 -394.86995 0 1129176 -394.86995 -394.86995 -4.3106843e-07 -3.5904216e-07 -8.7516909e-07 -5.899403e-08 -394.86995 0 Loop time of 1.11157 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867206952 -394.869951476 -394.869951476 Force two-norm initial, final = 0.470201 1.15354e-09 Force max component initial, final = 0.369602 1.05213e-09 Final line search alpha, max atom move = 1 1.05213e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94907 | 0.94907 | 0.94907 | 0.0 | 85.38 Neigh | 0.033938 | 0.033938 | 0.033938 | 0.0 | 3.05 Comm | 0.03104 | 0.03104 | 0.03104 | 0.0 | 2.79 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.08 Other | | 0.09638 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 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 : 1129176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129176 -394.87959 -394.87959 -39.901465 -28.181544 28.263211 -119.78606 -394.87959 0 1129200 -394.87973 -394.87973 -32.049116 -38.326215 -49.132999 -8.6881347 -394.87973 0 1129300 -394.87976 -394.87976 -0.85845824 -0.80182238 -0.35075312 -1.4227992 -394.87976 0 1129400 -394.87976 -394.87976 -0.24804818 0.17725196 -0.53933688 -0.38205963 -394.87976 0 1129500 -394.87976 -394.87976 -0.34894312 -0.51693945 -0.45133417 -0.078555749 -394.87976 0 1129600 -394.87976 -394.87976 0.0044142067 0.014692906 -0.0064616377 0.0050113516 -394.87976 0 1129700 -394.87976 -394.87976 -0.00014988453 -0.0029838502 2.0259498e-05 0.0025139371 -394.87976 0 1129800 -394.87976 -394.87976 -1.9624862e-06 -2.0605029e-05 1.5551679e-05 -8.3410961e-07 -394.87976 0 1129900 -394.87976 -394.87976 3.6235437e-08 1.2440852e-07 9.5744419e-08 -1.1144663e-07 -394.87976 0 1129978 -394.87976 -394.87976 7.1330534e-09 7.8954751e-09 6.7007713e-09 6.8029139e-09 -394.87976 0 Loop time of 1.03222 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 = -394.879586864 -394.879756388 -394.879756388 Force two-norm initial, final = 0.154545 1.78604e-11 Force max component initial, final = 0.144036 9.49307e-12 Final line search alpha, max atom move = 1 9.49307e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88558 | 0.88558 | 0.88558 | 0.0 | 85.79 Neigh | 0.026471 | 0.026471 | 0.026471 | 0.0 | 2.56 Comm | 0.028959 | 0.028959 | 0.028959 | 0.0 | 2.81 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.09012 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129978 -394.82525 -394.82525 94.703955 -87.41661 55.424495 316.10398 -394.82525 0 1130000 -394.82769 -394.82769 19.467634 28.610106 35.275778 -5.4829824 -394.82769 0 1130100 -394.82796 -394.82796 5.0621431 6.5907406 -1.0565982 9.6522867 -394.82796 0 1130200 -394.82797 -394.82797 0.48223073 0.63922067 0.252633 0.55483852 -394.82797 0 1130300 -394.82797 -394.82797 0.14567343 0.080360226 0.013643338 0.34301671 -394.82797 0 1130400 -394.82797 -394.82797 -0.00088617178 0.0086169654 -0.020479862 0.0092043811 -394.82797 0 1130500 -394.82797 -394.82797 -0.0012448112 -0.0012928862 -0.0007213798 -0.0017201675 -394.82797 0 1130600 -394.82797 -394.82797 1.9187346e-05 9.2037892e-06 4.7260509e-05 1.0977398e-06 -394.82797 0 1130700 -394.82797 -394.82797 -2.2736061e-07 -2.2852233e-07 -2.370591e-07 -2.1650038e-07 -394.82797 0 1130800 -394.82797 -394.82797 -1.809023e-09 -2.9817745e-08 3.8825824e-09 2.0508093e-08 -394.82797 0 1130873 -394.82797 -394.82797 1.057077e-10 -3.074041e-11 -6.9994855e-10 1.0478121e-09 -394.82797 0 Loop time of 1.21904 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825250286 -394.82796804 -394.82796804 Force two-norm initial, final = 0.427298 1.79906e-12 Force max component initial, final = 0.380064 1.25972e-12 Final line search alpha, max atom move = 1 1.25972e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 83.15 Neigh | 0.063379 | 0.063379 | 0.063379 | 0.0 | 5.20 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 2.99 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.09 Other | | 0.1044 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130873 -394.78073 -394.78073 117.57791 -25.263975 45.811296 332.1864 -394.78073 0 1130900 -394.78319 -394.78319 8.8324599 1.3472566 13.828779 11.321344 -394.78319 0 1131000 -394.78341 -394.78341 -0.40067156 -0.09476797 -0.70402582 -0.40322089 -394.78341 0 1131100 -394.78341 -394.78341 -0.09736464 -0.097288988 -0.59292024 0.39811531 -394.78341 0 1131200 -394.78341 -394.78341 -0.003774167 -0.004340468 -0.0026588807 -0.0043231523 -394.78341 0 1131300 -394.78341 -394.78341 -4.2559839e-07 1.1963161e-05 -2.8941812e-05 1.5701856e-05 -394.78341 0 1131400 -394.78341 -394.78341 -2.7475975e-07 -6.2590322e-07 -3.1380028e-07 1.1542424e-07 -394.78341 0 1131500 -394.78341 -394.78341 6.9646144e-09 7.0424701e-09 1.0035035e-08 3.8163381e-09 -394.78341 0 1131581 -394.78341 -394.78341 -8.7996555e-10 -9.6600152e-10 -1.0197782e-09 -6.5411693e-10 -394.78341 0 Loop time of 0.910793 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.780732206 -394.783408902 -394.783408902 Force two-norm initial, final = 0.430523 2.16631e-12 Force max component initial, final = 0.399501 1.22666e-12 Final line search alpha, max atom move = 1 1.22666e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76878 | 0.76878 | 0.76878 | 0.0 | 84.41 Neigh | 0.036629 | 0.036629 | 0.036629 | 0.0 | 4.02 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 2.90 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.08 Other | | 0.07807 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 67 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 : 1131581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131581 -394.74459 -394.74459 133.61664 15.324182 33.124169 352.40158 -394.74459 0 1131600 -394.74683 -394.74683 -3.5050484 -13.010817 -2.0298372 4.5255085 -394.74683 0 1131700 -394.74714 -394.74714 0.52314787 2.1851028 -4.2755787 3.6599195 -394.74714 0 1131800 -394.74714 -394.74714 -0.769786 -1.2233274 0.19515391 -1.2811845 -394.74714 0 1131900 -394.74714 -394.74714 0.052900263 0.12037045 0.085669072 -0.047338735 -394.74714 0 1132000 -394.74714 -394.74714 0.011052715 -0.017825238 0.10376926 -0.052785879 -394.74714 0 1132100 -394.74714 -394.74714 0.00029266863 0.00049924704 0.0006614109 -0.00028265204 -394.74714 0 1132143 -394.74714 -394.74714 -3.0076813e-05 -5.3537705e-05 -1.6883926e-05 -1.9808807e-05 -394.74714 0 Loop time of 0.747015 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744593729 -394.747144973 -394.747144973 Force two-norm initial, final = 0.448651 7.48793e-08 Force max component initial, final = 0.423931 6.44286e-08 Final line search alpha, max atom move = 1 6.44286e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62617 | 0.62617 | 0.62617 | 0.0 | 83.82 Neigh | 0.035432 | 0.035432 | 0.035432 | 0.0 | 4.74 Comm | 0.0213 | 0.0213 | 0.0213 | 0.0 | 2.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.08 Other | | 0.06335 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 1132143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132143 -394.7174 -394.7174 138.35776 40.178508 16.083545 358.81122 -394.7174 0 1132200 -394.71952 -394.71952 11.210203 9.8373259 5.0714556 18.721828 -394.71952 0 1132300 -394.7196 -394.7196 -0.31888066 -0.35956019 0.16933014 -0.76641193 -394.7196 0 1132400 -394.7196 -394.7196 -0.056935125 -0.90140413 0.82291502 -0.092316269 -394.7196 0 1132500 -394.7196 -394.7196 -0.1476765 -0.15680807 -0.051668263 -0.23455317 -394.7196 0 1132600 -394.7196 -394.7196 -8.6810393e-05 0.00035190265 -0.00054016237 -7.2171465e-05 -394.7196 0 1132700 -394.7196 -394.7196 -1.2843212e-05 -1.223657e-05 -1.3374356e-05 -1.291871e-05 -394.7196 0 1132800 -394.7196 -394.7196 1.0279857e-08 3.6751453e-08 1.5063578e-08 -2.0975459e-08 -394.7196 0 1132900 -394.7196 -394.7196 -5.4319123e-09 -6.1301552e-09 4.0129884e-09 -1.417857e-08 -394.7196 0 1132953 -394.7196 -394.7196 3.2873733e-09 3.3942458e-09 2.0039794e-09 4.4638946e-09 -394.7196 0 Loop time of 1.0573 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717401704 -394.71959892 -394.71959892 Force two-norm initial, final = 0.452542 7.48256e-12 Force max component initial, final = 0.43177 5.37128e-12 Final line search alpha, max atom move = 1 5.37128e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87644 | 0.87644 | 0.87644 | 0.0 | 82.89 Neigh | 0.061098 | 0.061098 | 0.061098 | 0.0 | 5.78 Comm | 0.031175 | 0.031175 | 0.031175 | 0.0 | 2.95 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.09 Other | | 0.0875 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132953 -394.6988 -394.6988 125.90471 49.795473 -3.228157 331.14682 -394.6988 0 1133000 -394.70033 -394.70033 -6.5990579 -7.4619829 0.4154235 -12.750614 -394.70033 0 1133100 -394.70039 -394.70039 0.42020427 2.3697023 0.17006624 -1.2791557 -394.70039 0 1133200 -394.70039 -394.70039 0.17332771 0.18682189 0.18489597 0.14826526 -394.70039 0 1133300 -394.70039 -394.70039 0.25747051 0.53584507 -0.12325303 0.35981951 -394.70039 0 1133400 -394.70039 -394.70039 0.014317983 0.042888015 -0.011081737 0.01114767 -394.70039 0 1133500 -394.70039 -394.70039 3.310758e-05 -5.5549377e-05 0.00010486772 5.0004395e-05 -394.70039 0 1133600 -394.70039 -394.70039 1.5977903e-06 1.5012748e-06 1.7383631e-06 1.5537331e-06 -394.70039 0 1133700 -394.70039 -394.70039 -2.7176448e-09 3.9346305e-09 3.3550584e-09 -1.5442623e-08 -394.70039 0 1133800 -394.70039 -394.70039 -7.2341599e-10 -6.2290104e-09 -3.0243185e-09 7.083081e-09 -394.70039 0 1133900 -394.70039 -394.70039 3.1411714e-09 4.377998e-09 2.6702553e-09 2.3752609e-09 -394.70039 0 1134000 -394.70039 -394.70039 -2.8591187e-09 -6.7399016e-09 -2.5437787e-09 7.0632419e-10 -394.70039 0 1134030 -394.70039 -394.70039 7.5939601e-10 1.0872111e-09 -2.4899858e-10 1.4399755e-09 -394.70039 0 Loop time of 1.38737 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698803671 -394.700390805 -394.700390805 Force two-norm initial, final = 0.415858 2.54304e-12 Force max component initial, final = 0.398598 1.73317e-12 Final line search alpha, max atom move = 1 1.73317e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 86.07 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 2.45 Comm | 0.03817 | 0.03817 | 0.03817 | 0.0 | 2.75 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.08 Other | | 0.1197 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 64 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 : 1134030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134030 -394.68735 -394.68735 100.36825 53.462571 -17.927755 265.56994 -394.68735 0 1134100 -394.68824 -394.68824 -4.1101701 -4.4424189 -0.060580122 -7.8275114 -394.68824 0 1134200 -394.68825 -394.68825 0.21636891 -1.9604568 0.86330458 1.7462589 -394.68825 0 1134300 -394.68826 -394.68826 -0.017175561 -0.012327716 -0.08562429 0.046425323 -394.68826 0 1134400 -394.68826 -394.68826 0.061676835 -0.23669987 0.34603115 0.075699225 -394.68826 0 1134422 -394.68826 -394.68826 -0.023584723 -0.026926721 -0.024073158 -0.019754289 -394.68826 0 Loop time of 0.551411 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687352238 -394.688255346 -394.688255346 Force two-norm initial, final = 0.335263 5.14715e-05 Force max component initial, final = 0.319745 3.24253e-05 Final line search alpha, max atom move = 1 3.24253e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44532 | 0.44532 | 0.44532 | 0.0 | 80.76 Neigh | 0.044451 | 0.044451 | 0.044451 | 0.0 | 8.06 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 2.98 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.04467 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134422 -394.68117 -394.68117 65.498324 50.097747 -25.453754 171.85098 -394.68117 0 1134500 -394.68151 -394.68151 -1.3471663 -1.1042486 -0.82816201 -2.1090884 -394.68151 0 1134600 -394.68153 -394.68153 0.39528482 0.7299442 0.32243034 0.13347993 -394.68153 0 1134700 -394.68153 -394.68153 0.35287448 0.39948947 -0.10966886 0.76880284 -394.68153 0 1134800 -394.68153 -394.68153 0.24293097 0.6103744 0.15497532 -0.036556803 -394.68153 0 1134900 -394.68153 -394.68153 0.30015373 0.42820517 -0.074183851 0.54643987 -394.68153 0 1135000 -394.68153 -394.68153 0.096703046 0.24290192 0.050797212 -0.0035899885 -394.68153 0 1135100 -394.68153 -394.68153 0.048280139 0.073001563 -0.015740446 0.087579299 -394.68153 0 1135200 -394.68153 -394.68153 4.5284103e-05 -2.1620434e-05 0.00011923651 3.8236229e-05 -394.68153 0 1135300 -394.68153 -394.68153 2.4306e-05 3.071797e-05 1.5105982e-05 2.7094048e-05 -394.68153 0 1135400 -394.68153 -394.68153 1.3877813e-07 3.8177759e-07 1.4988961e-07 -1.1533282e-07 -394.68153 0 1135427 -394.68153 -394.68153 -4.1549579e-08 -3.8673714e-08 -4.2004369e-08 -4.3970654e-08 -394.68153 0 Loop time of 1.29642 on 1 procs for 1005 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 = -394.681174126 -394.681528335 -394.681528335 Force two-norm initial, final = 0.22236 1.05522e-10 Force max component initial, final = 0.206948 5.29485e-11 Final line search alpha, max atom move = 1 5.29485e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 86.97 Neigh | 0.020054 | 0.020054 | 0.020054 | 0.0 | 1.55 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 2.69 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.09 Other | | 0.1126 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 1135427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135427 -394.67904 -394.67904 25.054657 38.595136 -28.271118 64.839952 -394.67904 0 1135500 -394.67909 -394.67909 3.4969079 4.7286345 2.3975823 3.3645068 -394.67909 0 1135600 -394.67909 -394.67909 0.01684664 0.032981676 -0.15908844 0.17664669 -394.67909 0 1135700 -394.67909 -394.67909 -0.0048611502 0.014753755 0.032979014 -0.062316219 -394.67909 0 1135800 -394.67909 -394.67909 -0.0011482645 -0.010243351 -0.020501179 0.027299736 -394.67909 0 1135900 -394.67909 -394.67909 -3.8949536e-06 -0.00019797518 0.00032319853 -0.00013690821 -394.67909 0 1136000 -394.67909 -394.67909 -5.8505786e-08 8.5841494e-07 -5.7687762e-07 -4.5705469e-07 -394.67909 0 1136100 -394.67909 -394.67909 1.6514136e-07 -5.8266356e-08 1.8609179e-07 3.6759865e-07 -394.67909 0 1136120 -394.67909 -394.67909 5.41705e-10 -2.4959874e-09 -4.3866457e-09 8.5077481e-09 -394.67909 0 Loop time of 0.852443 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679036881 -394.679093018 -394.679093018 Force two-norm initial, final = 0.0984724 4.35904e-11 Force max component initial, final = 0.0780918 1.02464e-11 Final line search alpha, max atom move = 1 1.02464e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74248 | 0.74248 | 0.74248 | 0.0 | 87.10 Neigh | 0.012482 | 0.012482 | 0.012482 | 0.0 | 1.46 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.71 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.09 Other | | 0.07343 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136120 -394.68073 -394.68073 -15.843375 25.183284 -28.700963 -44.012448 -394.68073 0 1136200 -394.68078 -394.68078 -0.3383552 0.21889425 -2.0345506 0.8005907 -394.68078 0 1136300 -394.68078 -394.68078 -0.47232594 -0.40057798 -0.54466627 -0.47173357 -394.68078 0 1136400 -394.68078 -394.68078 -0.22783836 -0.27451731 0.033082785 -0.44208056 -394.68078 0 1136500 -394.68078 -394.68078 0.12778974 0.22327401 0.08155265 0.078542571 -394.68078 0 1136600 -394.68078 -394.68078 0.00092881733 -0.00060314573 0.0011906451 0.0021989526 -394.68078 0 1136700 -394.68078 -394.68078 3.1558908e-06 -4.7076701e-05 7.7567242e-06 4.8787649e-05 -394.68078 0 1136800 -394.68078 -394.68078 5.9571859e-07 -2.7418004e-06 7.4433461e-07 3.7846216e-06 -394.68078 0 1136900 -394.68078 -394.68078 -1.9219665e-08 -2.038881e-08 -2.1139029e-08 -1.6131154e-08 -394.68078 0 1136957 -394.68078 -394.68078 4.4250482e-10 -1.6141921e-09 3.4094297e-09 -4.6772322e-10 -394.68078 0 Loop time of 1.02325 on 1 procs for 837 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 = -394.680731878 -394.680781166 -394.680781166 Force two-norm initial, final = 0.0722522 5.89527e-12 Force max component initial, final = 0.05301 4.10645e-12 Final line search alpha, max atom move = 1 4.10645e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89594 | 0.89594 | 0.89594 | 0.0 | 87.56 Neigh | 0.010669 | 0.010669 | 0.010669 | 0.0 | 1.04 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.69 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.08801 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24026 Ave neighs/atom = 207.121 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136957 -394.68692 -394.68692 -56.101229 12.11672 -28.905959 -151.51445 -394.68692 0 1137000 -394.68723 -394.68723 2.9442673 8.7995032 7.2930667 -7.2597681 -394.68723 0 1137100 -394.68726 -394.68726 0.8555183 1.0449414 0.40451227 1.1171012 -394.68726 0 1137200 -394.68726 -394.68726 -0.2225307 0.078754653 -0.86499478 0.11864803 -394.68726 0 1137300 -394.68726 -394.68726 0.014538027 -0.076465786 0.1711452 -0.051065334 -394.68726 0 1137400 -394.68726 -394.68726 -0.076441269 -0.089615874 -0.017234135 -0.1224738 -394.68726 0 1137500 -394.68726 -394.68726 -0.027037294 -0.054187549 -0.039061915 0.012137582 -394.68726 0 1137600 -394.68726 -394.68726 -0.15706148 -0.057336654 -0.19531428 -0.21853351 -394.68726 0 1137700 -394.68726 -394.68726 0.025857395 0.048741699 -0.13176179 0.16059227 -394.68726 0 1137800 -394.68726 -394.68726 -0.0011894549 -0.00098559394 -0.00096200833 -0.0016207626 -394.68726 0 1137900 -394.68726 -394.68726 5.8222748e-05 6.8996679e-05 5.8348394e-05 4.7323171e-05 -394.68726 0 1138000 -394.68726 -394.68726 2.5560675e-08 -6.2480531e-07 8.0621661e-07 -1.0472928e-07 -394.68726 0 1138100 -394.68726 -394.68726 3.4676564e-08 8.810684e-08 -2.7529345e-08 4.3452196e-08 -394.68726 0 1138151 -394.68726 -394.68726 -2.6626041e-09 -6.53609e-09 4.2769155e-10 -1.8794139e-09 -394.68726 0 Loop time of 1.51046 on 1 procs for 1194 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686919429 -394.687260515 -394.687260515 Force two-norm initial, final = 0.191473 8.38266e-12 Force max component initial, final = 0.182483 7.87066e-12 Final line search alpha, max atom move = 1 7.87066e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3154 | 1.3154 | 1.3154 | 0.0 | 87.09 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 1.39 Comm | 0.040722 | 0.040722 | 0.040722 | 0.0 | 2.70 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.09 Other | | 0.1317 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138151 -394.69929 -394.69929 -93.468168 1.4318174 -30.550121 -251.2862 -394.69929 0 1138200 -394.70017 -394.70017 -6.5014514 -2.3496845 -19.984343 2.8296734 -394.70017 0 1138300 -394.70021 -394.70021 4.2509181 5.334466 3.8792874 3.5390008 -394.70021 0 1138400 -394.70022 -394.70022 -0.75226542 -0.10523279 -0.99579633 -1.1557671 -394.70022 0 1138500 -394.70022 -394.70022 0.087394791 0.042264449 0.10561554 0.11430439 -394.70022 0 1138600 -394.70022 -394.70022 0.003372232 -0.022112877 0.027489972 0.0047396014 -394.70022 0 1138700 -394.70022 -394.70022 -9.2456112e-06 -7.354588e-06 -1.0809991e-05 -9.5722542e-06 -394.70022 0 1138800 -394.70022 -394.70022 2.7079138e-08 2.1466189e-08 1.9152041e-08 4.0619185e-08 -394.70022 0 1138900 -394.70022 -394.70022 1.1245681e-08 2.7061255e-09 7.35396e-09 2.3676959e-08 -394.70022 0 1138943 -394.70022 -394.70022 3.0153862e-09 -2.1484749e-09 2.9532297e-09 8.2414038e-09 -394.70022 0 Loop time of 1.00426 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699292096 -394.700215254 -394.700215254 Force two-norm initial, final = 0.313036 1.13504e-11 Force max component initial, final = 0.302611 9.92536e-12 Final line search alpha, max atom move = 1 9.92536e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86561 | 0.86561 | 0.86561 | 0.0 | 86.19 Neigh | 0.025267 | 0.025267 | 0.025267 | 0.0 | 2.52 Comm | 0.02756 | 0.02756 | 0.02756 | 0.0 | 2.74 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.08481 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 40 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 : 1138943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138943 -394.72031 -394.72031 -132.01042 -15.91839 -38.37973 -341.73313 -394.72031 0 1139000 -394.72197 -394.72197 -2.1062405 -5.3486487 2.1468712 -3.116944 -394.72197 0 1139100 -394.72207 -394.72207 -0.3795859 -0.57774302 -0.26052824 -0.30048642 -394.72207 0 1139200 -394.72207 -394.72207 -1.5033911 -2.6149995 -1.0289652 -0.86620875 -394.72207 0 1139300 -394.72207 -394.72207 0.20646468 0.17068813 0.31638046 0.13232545 -394.72207 0 1139400 -394.72207 -394.72207 -0.021262068 -0.041038826 0.010561235 -0.033308614 -394.72207 0 1139500 -394.72207 -394.72207 -0.026369721 -0.012010874 -0.019325887 -0.047772403 -394.72207 0 1139600 -394.72207 -394.72207 -0.0048677745 -0.0091148002 -0.0038054722 -0.0016830513 -394.72207 0 1139700 -394.72207 -394.72207 -8.755849e-06 1.9189524e-05 3.4645339e-05 -8.010241e-05 -394.72207 0 1139800 -394.72207 -394.72207 -1.2338983e-07 -1.6820259e-07 -1.2920626e-07 -7.2760649e-08 -394.72207 0 1139879 -394.72207 -394.72207 2.037099e-09 1.6693013e-09 2.7599411e-09 1.6820544e-09 -394.72207 0 Loop time of 1.2171 on 1 procs for 936 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 = -394.720305123 -394.722069812 -394.722069812 Force two-norm initial, final = 0.425952 5.83103e-12 Force max component initial, final = 0.411448 3.32192e-12 Final line search alpha, max atom move = 1 3.32192e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 85.10 Neigh | 0.045013 | 0.045013 | 0.045013 | 0.0 | 3.70 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 2.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.08 Other | | 0.1016 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 82 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 : 1139879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139879 -394.75261 -394.75261 -169.8199 -35.229361 -52.761793 -421.46854 -394.75261 0 1139900 -394.75494 -394.75494 -76.969338 -136.39779 -107.76629 13.256074 -394.75494 0 1140000 -394.75533 -394.75533 1.2770863 0.49660404 1.6765498 1.658105 -394.75533 0 1140100 -394.75535 -394.75535 0.053498603 0.3125802 -0.19836123 0.046276843 -394.75535 0 1140200 -394.75535 -394.75535 0.20171253 0.19436637 0.15268979 0.25808143 -394.75535 0 1140300 -394.75535 -394.75535 -0.31058575 -0.40249403 -0.26711665 -0.26214657 -394.75535 0 1140400 -394.75535 -394.75535 -0.028382132 -0.068532408 -0.026334162 0.0097201736 -394.75535 0 1140500 -394.75535 -394.75535 -0.003378614 -0.010483025 -0.0033014134 0.0036485961 -394.75535 0 1140600 -394.75535 -394.75535 -6.9967283e-05 0.00011053491 -3.845491e-05 -0.00028198185 -394.75535 0 1140700 -394.75535 -394.75535 -3.1897462e-07 4.4860547e-06 7.5047934e-06 -1.2947772e-05 -394.75535 0 1140800 -394.75535 -394.75535 1.3044157e-07 1.799026e-07 1.0345839e-07 1.0796373e-07 -394.75535 0 1140900 -394.75535 -394.75535 -1.0037959e-09 -4.3628485e-10 -1.4943318e-09 -1.0807711e-09 -394.75535 0 1140993 -394.75535 -394.75535 2.0657319e-09 2.818065e-09 2.6999413e-09 6.7918927e-10 -394.75535 0 Loop time of 1.45727 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752608474 -394.755349608 -394.755349608 Force two-norm initial, final = 0.527716 4.80629e-12 Force max component initial, final = 0.507304 3.39063e-12 Final line search alpha, max atom move = 1 3.39063e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 84.55 Neigh | 0.062051 | 0.062051 | 0.062051 | 0.0 | 4.26 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 2.81 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.08 Other | | 0.1206 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140993 -394.79846 -394.79846 -194.52682 -36.769818 -67.332884 -479.47776 -394.79846 0 1141000 -394.80081 -394.80081 -41.598983 -43.862608 -34.009011 -46.925328 -394.80081 0 1141100 -394.80195 -394.80195 0.68944175 3.7971291 -5.8852575 4.1564536 -394.80195 0 1141200 -394.80199 -394.80199 0.95351003 0.90476988 2.2878422 -0.33208204 -394.80199 0 1141300 -394.80199 -394.80199 0.75445729 -0.17964276 0.52348685 1.9195278 -394.80199 0 1141400 -394.80199 -394.80199 -0.012778413 -0.58859526 0.70096552 -0.15070549 -394.80199 0 1141478 -394.80199 -394.80199 0.0066661937 0.011576692 0.0061818071 0.0022400821 -394.80199 0 Loop time of 0.660508 on 1 procs for 485 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 = -394.798455563 -394.80199387 -394.80199387 Force two-norm initial, final = 0.601736 2.82771e-05 Force max component initial, final = 0.576917 1.39231e-05 Final line search alpha, max atom move = 1 1.39231e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54135 | 0.54135 | 0.54135 | 0.0 | 81.96 Neigh | 0.046996 | 0.046996 | 0.046996 | 0.0 | 7.12 Comm | 0.019309 | 0.019309 | 0.019309 | 0.0 | 2.92 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.08 Other | | 0.05219 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141478 -394.8585 -394.8585 -196.38514 -9.3638591 -75.88636 -503.90519 -394.8585 0 1141500 -394.86193 -394.86193 -54.530892 -67.001569 -50.176296 -46.414809 -394.86193 0 1141600 -394.86237 -394.86237 -4.6453245 -6.8693605 -2.1367816 -4.9298314 -394.86237 0 1141700 -394.86238 -394.86238 -0.0013926556 -0.028517964 -0.015425087 0.039765085 -394.86238 0 1141800 -394.86238 -394.86238 -0.075296751 -0.081071878 -0.084841309 -0.059977067 -394.86238 0 1141900 -394.86238 -394.86238 -0.010148605 -0.026083736 0.062532429 -0.066894508 -394.86238 0 1142000 -394.86238 -394.86238 -0.0031310465 0.0051736317 -0.039385634 0.024818862 -394.86238 0 1142100 -394.86238 -394.86238 0.12651306 0.097185142 0.20355255 0.078801474 -394.86238 0 1142200 -394.86238 -394.86238 0.060460677 0.0040626854 0.16926468 0.0080546663 -394.86238 0 1142300 -394.86238 -394.86238 0.0054246508 0.013273217 0.0074498773 -0.0044491414 -394.86238 0 1142400 -394.86238 -394.86238 0.0014721013 0.0026195648 0.0022055415 -0.00040880236 -394.86238 0 1142500 -394.86238 -394.86238 0.0026594088 0.0049663037 0.0074096861 -0.0043977635 -394.86238 0 1142600 -394.86238 -394.86238 -0.0012014115 0.00034102858 -0.0018284709 -0.0021167921 -394.86238 0 1142700 -394.86238 -394.86238 -9.6082473e-06 -1.5260307e-05 -2.1323648e-05 7.7592138e-06 -394.86238 0 1142800 -394.86238 -394.86238 8.1357892e-08 9.4838801e-08 -1.3522269e-07 2.8445757e-07 -394.86238 0 1142900 -394.86238 -394.86238 -3.3450008e-09 1.6097321e-08 3.3549299e-11 -2.6165873e-08 -394.86238 0 1143000 -394.86238 -394.86238 -1.2836022e-09 -2.0044739e-10 -7.4748475e-09 3.8244884e-09 -394.86238 0 1143037 -394.86238 -394.86238 1.3009107e-09 2.0106541e-09 -2.8983259e-10 2.1819106e-09 -394.86238 0 Loop time of 1.99693 on 1 procs for 1559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.858496229 -394.862382532 -394.862382532 Force two-norm initial, final = 0.632621 4.06559e-12 Force max component initial, final = 0.606065 2.62454e-12 Final line search alpha, max atom move = 1 2.62454e-12 Iterations, force evaluations = 1559 3116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 86.11 Neigh | 0.053712 | 0.053712 | 0.053712 | 0.0 | 2.69 Comm | 0.054525 | 0.054525 | 0.054525 | 0.0 | 2.73 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.02 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.09 Other | | 0.1671 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 99 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 : 1143037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143037 -394.93101 -394.93101 -176.11879 53.750974 -79.524686 -502.58265 -394.93101 0 1143100 -394.93482 -394.93482 10.551911 10.625121 11.555189 9.4754242 -394.93482 0 1143200 -394.93492 -394.93492 -2.5374178 -2.2589985 -3.1678474 -2.1854075 -394.93492 0 1143300 -394.93492 -394.93492 1.0374821 1.4617956 1.7836405 -0.13298974 -394.93492 0 1143400 -394.93492 -394.93492 0.20923764 0.2021885 0.16912552 0.2563989 -394.93492 0 1143500 -394.93492 -394.93492 -0.19021282 -0.17254276 -0.28118489 -0.1169108 -394.93492 0 1143600 -394.93492 -394.93492 -0.0051213097 -0.0090059133 -0.0072500419 0.00089202598 -394.93492 0 1143700 -394.93492 -394.93492 -0.025343676 -0.025979995 -0.0098766269 -0.040174405 -394.93492 0 1143800 -394.93492 -394.93492 -0.00095665523 -0.00098352489 -0.00090877799 -0.00097766282 -394.93492 0 1143900 -394.93492 -394.93492 3.1225394e-07 3.3058435e-07 2.6314382e-07 3.4303366e-07 -394.93492 0 1144000 -394.93492 -394.93492 -6.8370962e-09 -7.8607192e-09 -5.0792015e-09 -7.5713678e-09 -394.93492 0 1144031 -394.93492 -394.93492 4.4709952e-10 2.9306324e-10 5.8372546e-10 4.6450987e-10 -394.93492 0 Loop time of 1.33215 on 1 procs for 994 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.931008313 -394.934924425 -394.934924425 Force two-norm initial, final = 0.636066 1.27636e-12 Force max component initial, final = 0.604241 7.01579e-13 Final line search alpha, max atom move = 1 7.01579e-13 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 85.22 Neigh | 0.046423 | 0.046423 | 0.046423 | 0.0 | 3.48 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 2.80 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.08 Other | | 0.1118 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24112 ave 24112 max 24112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24112 Ave neighs/atom = 207.862 Neighbor list builds = 83 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 : 1144031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144031 -395.01236 -395.01236 -143.78372 156.25925 -86.12702 -501.48339 -395.01236 0 1144100 -395.01633 -395.01633 1.4000874 7.5428914 16.550037 -19.892666 -395.01633 0 1144200 -395.01643 -395.01643 -0.13632623 -0.38538338 0.029939461 -0.053534764 -395.01643 0 1144300 -395.01643 -395.01643 -0.16870204 -0.19401534 -0.11622572 -0.19586506 -395.01643 0 1144400 -395.01643 -395.01643 -0.015634291 0.020886623 -0.044448503 -0.023340994 -395.01643 0 1144500 -395.01643 -395.01643 -0.054851661 -0.021207943 -0.088445404 -0.054901637 -395.01643 0 1144600 -395.01643 -395.01643 -4.6537133e-05 0.00014795284 -0.00026323931 -2.4324927e-05 -395.01643 0 1144700 -395.01643 -395.01643 -6.0437029e-06 -1.0594742e-05 5.8863505e-06 -1.3422717e-05 -395.01643 0 1144800 -395.01643 -395.01643 -2.50449e-08 -1.3784051e-08 -1.057166e-08 -5.0778989e-08 -395.01643 0 1144888 -395.01643 -395.01643 1.2223038e-09 1.2847824e-09 1.1752528e-09 1.206876e-09 -395.01643 0 Loop time of 1.16144 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01236009 -395.016429624 -395.016429624 Force two-norm initial, final = 0.660983 2.93588e-12 Force max component initial, final = 0.602716 1.54316e-12 Final line search alpha, max atom move = 1 1.54316e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98456 | 0.98456 | 0.98456 | 0.0 | 84.77 Neigh | 0.046284 | 0.046284 | 0.046284 | 0.0 | 3.99 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 2.79 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.09 Other | | 0.09704 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 1144888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144888 -395.09809 -395.09809 -127.15134 193.10936 -85.093179 -489.47019 -395.09809 0 1144900 -395.10115 -395.10115 -316.41261 -335.47673 -266.88596 -346.87515 -395.10115 0 1145000 -395.10176 -395.10176 -1.381418 -3.3814111 -1.0677705 0.30492774 -395.10176 0 1145100 -395.10178 -395.10178 -0.1376188 -0.19657897 -0.0076443529 -0.20863307 -395.10178 0 1145200 -395.10178 -395.10178 -0.13511834 -0.044045311 -0.045799851 -0.31550987 -395.10178 0 1145300 -395.10178 -395.10178 0.0055781916 0.02671822 -0.060419533 0.050435887 -395.10178 0 1145400 -395.10178 -395.10178 0.00029866718 -0.00013948744 0.00038158762 0.00065390136 -395.10178 0 1145500 -395.10178 -395.10178 0.00012251484 0.00029432818 1.6796021e-05 5.6420306e-05 -395.10178 0 1145509 -395.10178 -395.10178 2.1077434e-05 1.9130765e-05 1.7205025e-05 2.6896513e-05 -395.10178 0 Loop time of 0.846344 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098094089 -395.101778079 -395.101778079 Force two-norm initial, final = 0.661401 4.71748e-08 Force max component initial, final = 0.588117 3.23276e-08 Final line search alpha, max atom move = 1 3.23276e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70278 | 0.70278 | 0.70278 | 0.0 | 83.04 Neigh | 0.04946 | 0.04946 | 0.04946 | 0.0 | 5.84 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 2.87 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.08 Other | | 0.069 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145509 -395.18123 -395.18123 -154.95312 48.715766 -65.830809 -447.74433 -395.18123 0 1145600 -395.18403 -395.18403 -3.9137927 -8.5153502 -1.0702503 -2.1557774 -395.18403 0 1145700 -395.18406 -395.18406 0.042870772 0.09686456 -0.013807479 0.045555235 -395.18406 0 1145800 -395.18406 -395.18406 -0.013198729 0.0043342498 -0.007567779 -0.036362657 -395.18406 0 1145900 -395.18406 -395.18406 0.27459161 0.24582836 0.35793487 0.22001159 -395.18406 0 1145912 -395.18406 -395.18406 0.0014885954 -0.0059709258 0.0054914895 0.0049452224 -395.18406 0 Loop time of 0.570674 on 1 procs for 403 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.181227924 -395.184059983 -395.184059983 Force two-norm initial, final = 0.567391 2.12946e-05 Force max component initial, final = 0.537872 7.16968e-06 Final line search alpha, max atom move = 1 7.16968e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46192 | 0.46192 | 0.46192 | 0.0 | 80.94 Neigh | 0.046072 | 0.046072 | 0.046072 | 0.0 | 8.07 Comm | 0.016688 | 0.016688 | 0.016688 | 0.0 | 2.92 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.08 Other | | 0.04547 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145912 -395.25602 -395.25602 -232.26088 -172.82622 -60.317372 -463.63904 -395.25602 0 1146000 -395.25908 -395.25908 -2.3022639 -0.80070602 -2.9993367 -3.1067488 -395.25908 0 1146100 -395.25909 -395.25909 4.8127311 4.596964 6.2475566 3.5936728 -395.25909 0 1146200 -395.25909 -395.25909 0.13334065 0.24067681 0.28325509 -0.12390995 -395.25909 0 1146300 -395.25909 -395.25909 0.018434654 0.060710855 0.032380314 -0.037787207 -395.25909 0 1146400 -395.25909 -395.25909 2.8930066e-05 7.9925658e-05 0.00010319498 -9.6330441e-05 -395.25909 0 1146500 -395.25909 -395.25909 3.4955716e-05 1.0164164e-05 9.841833e-05 -3.7153464e-06 -395.25909 0 1146593 -395.25909 -395.25909 1.5129721e-07 1.0308912e-07 6.8896521e-08 2.8190599e-07 -395.25909 0 Loop time of 0.923993 on 1 procs for 681 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.256017343 -395.259092543 -395.259092543 Force two-norm initial, final = 0.618629 6.46995e-10 Force max component initial, final = 0.55685 3.38608e-10 Final line search alpha, max atom move = 1 3.38608e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77441 | 0.77441 | 0.77441 | 0.0 | 83.81 Neigh | 0.046832 | 0.046832 | 0.046832 | 0.0 | 5.07 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 2.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.08 Other | | 0.07564 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 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 : 1146593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146593 -395.32187 -395.32187 -295.54046 -332.66302 -59.959654 -493.99871 -395.32187 0 1146600 -395.32439 -395.32439 -77.490741 -71.001261 -89.756058 -71.714903 -395.32439 0 1146700 -395.32548 -395.32548 -14.926649 -27.401327 2.6744606 -20.053081 -395.32548 0 1146800 -395.3255 -395.3255 0.036991044 0.063487329 0.033948199 0.013537605 -395.3255 0 1146900 -395.3255 -395.3255 -0.11922127 0.14506243 -0.32038683 -0.1823394 -395.3255 0 1147000 -395.3255 -395.3255 0.0017090023 0.013627866 -0.022893536 0.014392677 -395.3255 0 1147100 -395.3255 -395.3255 3.0560533e-05 0.00027496472 -0.00011170213 -7.1580988e-05 -395.3255 0 1147200 -395.3255 -395.3255 1.1930568e-06 2.3532432e-06 -3.6919264e-06 4.9178535e-06 -395.3255 0 1147300 -395.3255 -395.3255 1.6849544e-07 1.4507948e-07 1.6994185e-07 1.9046499e-07 -395.3255 0 1147400 -395.3255 -395.3255 -1.2227273e-08 -6.8398079e-08 2.3983195e-08 7.7330637e-09 -395.3255 0 1147495 -395.3255 -395.3255 -5.110439e-09 -1.6307892e-09 -4.9165222e-09 -8.7840058e-09 -395.3255 0 Loop time of 1.16529 on 1 procs for 902 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 = -395.321867619 -395.325498886 -395.325498886 Force two-norm initial, final = 0.737139 1.23827e-11 Force max component initial, final = 0.593126 1.05466e-11 Final line search alpha, max atom move = 1 1.05466e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98937 | 0.98937 | 0.98937 | 0.0 | 84.90 Neigh | 0.046858 | 0.046858 | 0.046858 | 0.0 | 4.02 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 2.78 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.08 Other | | 0.09552 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 86 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 : 1147495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147495 -395.37724 -395.37724 -265.67765 -366.67076 -17.897066 -412.46511 -395.37724 0 1147500 -395.37851 -395.37851 -178.95703 105.38657 -34.377269 -607.88039 -395.37851 0 1147600 -395.37956 -395.37956 3.3414327 17.54073 -10.642021 3.1255885 -395.37956 0 1147700 -395.37958 -395.37958 -0.56330214 0.4442118 0.44723637 -2.5813546 -395.37958 0 1147800 -395.37958 -395.37958 0.072274914 0.36078436 0.11814112 -0.26210073 -395.37958 0 1147900 -395.37958 -395.37958 0.01731053 0.030765754 0.0019226602 0.019243177 -395.37958 0 1148000 -395.37958 -395.37958 -0.0001059544 -0.00058563857 -0.00021884226 0.00048661763 -395.37958 0 1148100 -395.37958 -395.37958 -3.2156041e-07 2.6388995e-07 -6.5658212e-07 -5.7198907e-07 -395.37958 0 1148200 -395.37958 -395.37958 6.7974677e-08 5.7088543e-08 7.7720768e-08 6.9114721e-08 -395.37958 0 1148300 -395.37958 -395.37958 -5.0388177e-10 -1.4826573e-09 2.3541047e-10 -2.6439845e-10 -395.37958 0 1148377 -395.37958 -395.37958 -4.8744439e-09 -8.1652113e-09 -4.457331e-09 -2.0007896e-09 -395.37958 0 Loop time of 1.14254 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.377242445 -395.37958278 -395.37958278 Force two-norm initial, final = 0.675819 1.14525e-11 Force max component initial, final = 0.495031 9.79925e-12 Final line search alpha, max atom move = 1 9.79925e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9685 | 0.9685 | 0.9685 | 0.0 | 84.77 Neigh | 0.047538 | 0.047538 | 0.047538 | 0.0 | 4.16 Comm | 0.031993 | 0.031993 | 0.031993 | 0.0 | 2.80 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.0933 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23982 ave 23982 max 23982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23982 Ave neighs/atom = 206.741 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148377 -395.41401 -395.41401 -170.52133 -321.97081 42.282913 -231.8761 -395.41401 0 1148400 -395.41461 -395.41461 -0.6436167 5.7902049 6.9792044 -14.700259 -395.41461 0 1148500 -395.41469 -395.41469 1.1274242 -2.116806 2.2242767 3.2748018 -395.41469 0 1148600 -395.41469 -395.41469 0.64382117 0.57822619 0.64649961 0.70673772 -395.41469 0 1148700 -395.41469 -395.41469 -0.29657811 -0.61430215 0.70189261 -0.97732479 -395.41469 0 1148800 -395.41469 -395.41469 -0.18565801 -0.22993137 -0.24050709 -0.086535564 -395.41469 0 1148900 -395.41469 -395.41469 -0.057382812 -0.11875421 -0.095605949 0.04221172 -395.41469 0 1149000 -395.41469 -395.41469 -0.0025345228 -0.0049264739 -0.0055316424 0.0028545479 -395.41469 0 1149100 -395.41469 -395.41469 -0.0036789775 -0.004802842 -0.0031816068 -0.0030524835 -395.41469 0 1149200 -395.41469 -395.41469 -8.3361297e-05 -6.6661137e-05 -0.000107335 -7.6087757e-05 -395.41469 0 1149300 -395.41469 -395.41469 -6.589793e-10 -9.6777031e-09 -1.2638523e-09 8.9646175e-09 -395.41469 0 1149400 -395.41469 -395.41469 -7.160748e-10 -1.3270649e-09 -3.0377884e-10 -5.1738066e-10 -395.41469 0 1149474 -395.41469 -395.41469 3.3115395e-09 1.3025086e-09 2.4491608e-09 6.182949e-09 -395.41469 0 Loop time of 1.4384 on 1 procs for 1097 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.414006853 -395.414692771 -395.414692771 Force two-norm initial, final = 0.483606 8.19818e-12 Force max component initial, final = 0.386289 7.41763e-12 Final line search alpha, max atom move = 1 7.41763e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 86.96 Neigh | 0.024052 | 0.024052 | 0.024052 | 0.0 | 1.67 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 2.71 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.09 Other | | 0.1231 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 44 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 : 1149474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149474 -395.42765 -395.42765 -32.898135 -172.01899 91.450531 -18.125948 -395.42765 0 1149500 -395.42773 -395.42773 2.1629675 1.9119764 2.05708 2.5198461 -395.42773 0 1149600 -395.42774 -395.42774 -0.71774337 -0.17547108 -0.30030686 -1.6774522 -395.42774 0 1149700 -395.42774 -395.42774 0.75606822 1.1011281 0.26411725 0.90295931 -395.42774 0 1149800 -395.42774 -395.42774 0.14756674 0.31205804 -0.0044971556 0.13513935 -395.42774 0 1149900 -395.42774 -395.42774 -0.31520966 -0.24315844 -0.71708914 0.014618609 -395.42774 0 1150000 -395.42774 -395.42774 -0.076080376 0.016881695 -0.095736984 -0.14938584 -395.42774 0 1150100 -395.42774 -395.42774 -0.049512918 -0.048265135 -0.027987112 -0.072286508 -395.42774 0 1150200 -395.42774 -395.42774 -0.015560123 -0.01646271 -0.016224879 -0.01399278 -395.42774 0 1150300 -395.42774 -395.42774 -7.4140955e-06 -1.3559005e-05 5.5230541e-05 -6.3913822e-05 -395.42774 0 1150400 -395.42774 -395.42774 1.9556113e-05 6.6276112e-05 -5.1734782e-05 4.4127009e-05 -395.42774 0 1150500 -395.42774 -395.42774 -2.1335394e-07 -4.4772092e-07 -1.3435037e-06 1.1511628e-06 -395.42774 0 1150517 -395.42774 -395.42774 -5.1716473e-09 1.0283542e-08 -8.3818103e-09 -1.7416674e-08 -395.42774 0 Loop time of 1.33933 on 1 procs for 1043 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.427650672 -395.427738673 -395.427738673 Force two-norm initial, final = 0.235692 8.99256e-11 Force max component initial, final = 0.206339 2.08905e-11 Final line search alpha, max atom move = 1 2.08905e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 88.08 Neigh | 0.0060995 | 0.0060995 | 0.0060995 | 0.0 | 0.46 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 2.69 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.09 Other | | 0.1161 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150517 -395.41901 -395.41901 100.05355 3.4053736 137.90688 158.84839 -395.41901 0 1150600 -395.41939 -395.41939 8.7136995 5.241518 11.032801 9.8667799 -395.41939 0 1150700 -395.4194 -395.4194 0.14271245 0.14404247 0.14313494 0.14095993 -395.4194 0 1150800 -395.4194 -395.4194 0.00047142387 0.0082072554 -0.0089221186 0.0021291349 -395.4194 0 1150811 -395.4194 -395.4194 -0.020768888 0.0055252892 -0.053003587 -0.014828367 -395.4194 0 Loop time of 0.399276 on 1 procs for 294 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.41901091 -395.419396944 -395.419396944 Force two-norm initial, final = 0.259986 6.64283e-05 Force max component initial, final = 0.190532 6.35757e-05 Final line search alpha, max atom move = 1 6.35757e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3245 | 0.3245 | 0.3245 | 0.0 | 81.27 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 7.83 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 2.94 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.08 Other | | 0.03142 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1150811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150811 -395.38953 -395.38953 176.19249 102.57271 169.28296 256.72179 -395.38953 0 1150900 -395.39025 -395.39025 -0.76691989 -1.7983345 -5.1788425 4.6764173 -395.39025 0 1151000 -395.39026 -395.39026 0.62557195 -0.41371433 1.3364799 0.95395031 -395.39026 0 1151100 -395.39026 -395.39026 0.20748645 0.055365375 0.53128041 0.035813579 -395.39026 0 1151200 -395.39026 -395.39026 -0.01083894 -0.17823821 0.44852347 -0.30280208 -395.39026 0 1151300 -395.39026 -395.39026 3.0729009e-05 0.00011984695 -1.7220268e-05 -1.043965e-05 -395.39026 0 1151400 -395.39026 -395.39026 2.0480549e-05 0.00011476007 5.7140743e-05 -0.00011045916 -395.39026 0 1151500 -395.39026 -395.39026 1.3934281e-08 6.2790855e-09 2.3338541e-08 1.2185216e-08 -395.39026 0 1151600 -395.39026 -395.39026 8.5454485e-09 8.2233534e-09 8.5688273e-09 8.8441649e-09 -395.39026 0 1151700 -395.39026 -395.39026 3.4017643e-09 6.4991152e-09 -3.3108083e-09 7.016986e-09 -395.39026 0 1151800 -395.39026 -395.39026 4.3603676e-09 5.8292231e-09 3.6688113e-09 3.5830684e-09 -395.39026 0 1151887 -395.39026 -395.39026 9.0960902e-10 1.0546119e-09 4.2512585e-10 1.2490893e-09 -395.39026 0 Loop time of 1.41401 on 1 procs for 1076 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.389530742 -395.390258987 -395.390258987 Force two-norm initial, final = 0.397779 2.17007e-12 Force max component initial, final = 0.307961 1.49847e-12 Final line search alpha, max atom move = 1 1.49847e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2301 | 1.2301 | 1.2301 | 0.0 | 87.00 Neigh | 0.023394 | 0.023394 | 0.023394 | 0.0 | 1.65 Comm | 0.037878 | 0.037878 | 0.037878 | 0.0 | 2.68 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.09 Other | | 0.1211 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 44 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 : 1151887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151887 -395.34174 -395.34174 207.0601 129.10538 174.9187 317.15621 -395.34174 0 1151900 -395.34257 -395.34257 -12.706377 -23.885152 11.152543 -25.386524 -395.34257 0 1152000 -395.34275 -395.34275 3.5537474 4.0211311 2.4836026 4.1565087 -395.34275 0 1152100 -395.34275 -395.34275 -0.21009737 -0.81688666 0.37894475 -0.19235019 -395.34275 0 1152200 -395.34275 -395.34275 -0.10689138 -0.20338358 -0.043553655 -0.073736905 -395.34275 0 1152300 -395.34275 -395.34275 -0.37662963 0.16904761 -1.6706302 0.3716937 -395.34275 0 1152400 -395.34275 -395.34275 -0.11081819 -0.035520659 -0.1944876 -0.10244631 -395.34275 0 1152500 -395.34275 -395.34275 -0.12871939 -0.095460761 -0.090270975 -0.20042644 -395.34275 0 1152600 -395.34275 -395.34275 0.0096049917 0.004480176 -0.027610563 0.051945362 -395.34275 0 1152700 -395.34275 -395.34275 0.009331534 0.0098259137 0.0068784582 0.01129023 -395.34275 0 1152800 -395.34275 -395.34275 -4.4805585e-05 -8.0133057e-05 -3.6304937e-05 -1.7978761e-05 -395.34275 0 1152900 -395.34275 -395.34275 1.0040442e-06 1.0632928e-06 1.5195397e-06 4.293e-07 -395.34275 0 1153000 -395.34275 -395.34275 -2.4128126e-08 -2.3512651e-08 -2.7412763e-08 -2.1458963e-08 -395.34275 0 1153100 -395.34275 -395.34275 -7.2300282e-09 -5.440928e-09 -2.8223081e-09 -1.3426849e-08 -395.34275 0 1153106 -395.34275 -395.34275 -6.7054309e-10 -9.4601419e-10 8.9103345e-10 -1.9566485e-09 -395.34275 0 Loop time of 1.59616 on 1 procs for 1219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.341740226 -395.342753868 -395.342753868 Force two-norm initial, final = 0.470865 5.14e-12 Force max component initial, final = 0.380532 2.34773e-12 Final line search alpha, max atom move = 1 2.34773e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3859 | 1.3859 | 1.3859 | 0.0 | 86.83 Neigh | 0.028306 | 0.028306 | 0.028306 | 0.0 | 1.77 Comm | 0.043356 | 0.043356 | 0.043356 | 0.0 | 2.72 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.09 Other | | 0.1369 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 48 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 : 1153106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153106 -395.28314 -395.28314 241.20701 158.35027 164.2979 400.97287 -395.28314 0 1153200 -395.28488 -395.28488 6.4009771 -4.0290142 19.325118 3.9068275 -395.28488 0 1153300 -395.2849 -395.2849 0.081515332 0.1575421 0.065231541 0.02177235 -395.2849 0 1153400 -395.2849 -395.2849 0.042773834 -0.16634566 0.2119076 0.082759566 -395.2849 0 1153500 -395.2849 -395.2849 -0.0020943361 -0.098386963 0.10759555 -0.015491596 -395.2849 0 1153600 -395.2849 -395.2849 0.011016159 0.008501029 0.016529245 0.0080182023 -395.2849 0 1153695 -395.2849 -395.2849 0.0011882803 -0.0091268335 0.0049841864 0.007707488 -395.2849 0 Loop time of 0.786287 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.283139241 -395.284904067 -395.284904067 Force two-norm initial, final = 0.566243 1.83442e-05 Force max component initial, final = 0.481212 1.09559e-05 Final line search alpha, max atom move = 1 1.09559e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64928 | 0.64928 | 0.64928 | 0.0 | 82.57 Neigh | 0.049445 | 0.049445 | 0.049445 | 0.0 | 6.29 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 2.92 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.08 Other | | 0.06384 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 83 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 : 1153695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153695 -395.22571 -395.22571 233.48898 152.25534 142.74485 405.46674 -395.22571 0 1153700 -395.22681 -395.22681 236.33386 71.381594 68.3388 569.28119 -395.22681 0 1153800 -395.22754 -395.22754 -0.9691886 -1.5797544 -0.051200839 -1.2766105 -395.22754 0 1153900 -395.22754 -395.22754 -0.069415704 0.06479635 -0.10520269 -0.16784077 -395.22754 0 1154000 -395.22754 -395.22754 0.21880339 0.067799327 0.25351297 0.33509787 -395.22754 0 1154098 -395.22754 -395.22754 0.00029789227 0.00070120528 -0.0014807186 0.0016731902 -395.22754 0 Loop time of 0.546561 on 1 procs for 403 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225709692 -395.22754089 -395.22754089 Force two-norm initial, final = 0.560375 2.88018e-06 Force max component initial, final = 0.486752 2.00864e-06 Final line search alpha, max atom move = 1 2.00864e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43894 | 0.43894 | 0.43894 | 0.0 | 80.31 Neigh | 0.048207 | 0.048207 | 0.048207 | 0.0 | 8.82 Comm | 0.016263 | 0.016263 | 0.016263 | 0.0 | 2.98 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.08 Other | | 0.04262 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 82 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 : 1154098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154098 -395.17371 -395.17371 161.13531 71.341837 121.47776 290.58634 -395.17371 0 1154100 -395.17376 -395.17376 -15.739076 1.9484957 -5.2919827 -43.873742 -395.17376 0 1154200 -395.17457 -395.17457 0.020437507 0.13139009 0.36260209 -0.43267966 -395.17457 0 1154300 -395.17457 -395.17457 -0.4360692 -0.32417703 -0.63751273 -0.34651785 -395.17457 0 1154400 -395.17457 -395.17457 0.0065402377 0.0035275772 -0.0049811717 0.021074308 -395.17457 0 1154500 -395.17457 -395.17457 -0.0013672676 -0.0012035483 -0.0012376717 -0.0016605828 -395.17457 0 1154600 -395.17457 -395.17457 5.8339573e-08 4.0620883e-08 1.1048564e-07 2.3912192e-08 -395.17457 0 1154674 -395.17457 -395.17457 -1.6170002e-08 -2.3353286e-08 -1.9492049e-09 -2.3207515e-08 -395.17457 0 Loop time of 0.741722 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 = -395.17370606 -395.174569992 -395.174569992 Force two-norm initial, final = 0.395762 4.08011e-11 Force max component initial, final = 0.348946 2.80492e-11 Final line search alpha, max atom move = 1 2.80492e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62 | 0.62 | 0.62 | 0.0 | 83.59 Neigh | 0.039739 | 0.039739 | 0.039739 | 0.0 | 5.36 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.86 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.05995 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154674 -395.1284 -395.1284 118.86257 29.85868 102.46152 224.26749 -395.1284 0 1154700 -395.12881 -395.12881 -1.9448488 2.8842566 -11.34096 2.622157 -395.12881 0 1154800 -395.12886 -395.12886 -3.0466635 -0.6094683 -3.8339073 -4.696615 -395.12886 0 1154900 -395.12886 -395.12886 -0.76868675 -0.37409198 -1.6052207 -0.32674759 -395.12886 0 1155000 -395.12886 -395.12886 -0.90154496 -1.9264891 -0.18159939 -0.59654639 -395.12886 0 1155100 -395.12886 -395.12886 -0.011281516 -0.041465373 0.036897618 -0.029276792 -395.12886 0 1155200 -395.12886 -395.12886 -0.0013480342 -0.00010816819 -0.0022744627 -0.0016614716 -395.12886 0 1155300 -395.12886 -395.12886 -0.00020765919 -0.00026307554 -0.00018802684 -0.00017187518 -395.12886 0 1155400 -395.12886 -395.12886 5.8682832e-06 6.1993529e-06 5.6850469e-06 5.72045e-06 -395.12886 0 1155500 -395.12886 -395.12886 4.397766e-08 3.3444289e-08 6.1257636e-08 3.7231056e-08 -395.12886 0 1155551 -395.12886 -395.12886 9.7512976e-10 9.2204886e-10 -4.5510986e-11 2.0488514e-09 -395.12886 0 Loop time of 1.1208 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12839793 -395.128864543 -395.128864543 Force two-norm initial, final = 0.303145 4.54463e-12 Force max component initial, final = 0.269366 2.46082e-12 Final line search alpha, max atom move = 1 2.46082e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96576 | 0.96576 | 0.96576 | 0.0 | 86.17 Neigh | 0.027806 | 0.027806 | 0.027806 | 0.0 | 2.48 Comm | 0.030388 | 0.030388 | 0.030388 | 0.0 | 2.71 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.08 Other | | 0.09568 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 52 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 : 1155551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155551 -395.09414 -395.09414 82.19169 8.5345016 63.871554 174.16902 -395.09414 0 1155600 -395.09437 -395.09437 3.0357097 7.0290401 -1.1644438 3.2425328 -395.09437 0 1155700 -395.09438 -395.09438 -0.51612164 -0.62837206 -0.63885837 -0.28113449 -395.09438 0 1155800 -395.09438 -395.09438 0.023309589 0.091841468 0.077909057 -0.099821758 -395.09438 0 1155900 -395.09438 -395.09438 0.033886097 -0.0032821056 0.060602416 0.04433798 -395.09438 0 1156000 -395.09438 -395.09438 0.0016639124 0.0017854567 0.0022639976 0.00094228293 -395.09438 0 1156063 -395.09438 -395.09438 -3.0400053e-05 0.00030231161 2.9625661e-05 -0.00042313743 -395.09438 0 Loop time of 0.643006 on 1 procs for 512 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094142416 -395.094383194 -395.094383194 Force two-norm initial, final = 0.225669 8.17176e-07 Force max component initial, final = 0.209228 5.08291e-07 Final line search alpha, max atom move = 1 5.08291e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5502 | 0.5502 | 0.5502 | 0.0 | 85.57 Neigh | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.29 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 2.78 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.08 Other | | 0.05315 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 40 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 : 1156063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156063 -395.07416 -395.07416 38.272016 -9.1629209 5.1515016 118.82747 -395.07416 0 1156100 -395.07423 -395.07423 -0.14663757 6.3243454 -8.2379135 1.4736554 -395.07423 0 1156200 -395.07424 -395.07424 -0.71071506 -0.36295124 0.11193296 -1.8811269 -395.07424 0 1156300 -395.07424 -395.07424 -0.14159486 -0.022322686 -0.09280325 -0.30965865 -395.07424 0 1156400 -395.07424 -395.07424 -0.10127949 -0.2630872 -0.097220135 0.05646888 -395.07424 0 1156500 -395.07424 -395.07424 -0.015725787 -0.072266438 -0.040724925 0.065814003 -395.07424 0 1156600 -395.07424 -395.07424 -0.00017985464 -0.00014618455 -6.5308417e-05 -0.00032807095 -395.07424 0 1156700 -395.07424 -395.07424 -0.00020865126 -0.00026730113 -0.00021589986 -0.0001427528 -395.07424 0 1156800 -395.07424 -395.07424 9.0873852e-07 -3.0275859e-06 4.8119225e-06 9.4187896e-07 -395.07424 0 1156900 -395.07424 -395.07424 -1.3339529e-07 -9.0323039e-08 -1.893093e-07 -1.2055351e-07 -395.07424 0 1156989 -395.07424 -395.07424 -1.5330151e-09 -2.4481047e-09 2.2311802e-10 -2.3740586e-09 -395.07424 0 Loop time of 1.12898 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074157647 -395.074242396 -395.074242396 Force two-norm initial, final = 0.144167 4.20027e-12 Force max component initial, final = 0.142764 2.94152e-12 Final line search alpha, max atom move = 1 2.94152e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98741 | 0.98741 | 0.98741 | 0.0 | 87.46 Neigh | 0.013718 | 0.013718 | 0.013718 | 0.0 | 1.22 Comm | 0.030431 | 0.030431 | 0.030431 | 0.0 | 2.70 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.09 Other | | 0.09622 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 28 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 : 1156989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156989 -395.06944 -395.06944 -8.0872107 -28.069522 -51.986965 55.794855 -395.06944 0 1157000 -395.06948 -395.06948 -5.1994964 -11.700042 -14.020404 10.121957 -395.06948 0 1157100 -395.06949 -395.06949 0.074458246 0.095213189 0.064353673 0.063807875 -395.06949 0 1157200 -395.06949 -395.06949 -0.058043811 -0.070400336 -0.056975467 -0.04675563 -395.06949 0 1157300 -395.06949 -395.06949 -0.007728111 -0.074579815 0.031430407 0.019965074 -395.06949 0 1157400 -395.06949 -395.06949 -0.0045081721 -0.0045857166 -0.0044574065 -0.0044813932 -395.06949 0 1157500 -395.06949 -395.06949 -4.0470877e-05 -4.7105044e-05 -6.7674566e-05 -6.6330206e-06 -395.06949 0 1157600 -395.06949 -395.06949 -4.8814056e-07 -4.3240383e-07 -5.8597133e-07 -4.4604651e-07 -395.06949 0 1157680 -395.06949 -395.06949 -4.4047787e-10 -3.5108112e-10 -4.6177812e-10 -5.0857437e-10 -395.06949 0 Loop time of 0.844629 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 = -395.06944497 -395.069488212 -395.069488212 Force two-norm initial, final = 0.0996027 1.81989e-12 Force max component initial, final = 0.0670381 6.10991e-13 Final line search alpha, max atom move = 1 6.10991e-13 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74198 | 0.74198 | 0.74198 | 0.0 | 87.85 Neigh | 0.0062392 | 0.0062392 | 0.0062392 | 0.0 | 0.74 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 2.69 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.07278 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157680 -395.07883 -395.07883 -52.290604 -52.835478 -86.781898 -17.254437 -395.07883 0 1157700 -395.07896 -395.07896 1.2672356 -2.7471009 7.2597341 -0.71092628 -395.07896 0 1157800 -395.07897 -395.07897 0.045610555 0.093235405 -0.066016104 0.10961236 -395.07897 0 1157900 -395.07897 -395.07897 0.099685067 -0.090423436 0.11383205 0.27564659 -395.07897 0 1158000 -395.07897 -395.07897 -0.055580656 0.0055751679 -0.072863292 -0.099453842 -395.07897 0 1158100 -395.07897 -395.07897 -0.019901889 -0.085839877 0.0012988502 0.024835361 -395.07897 0 1158200 -395.07897 -395.07897 -0.02128788 -0.02409788 -0.025983759 -0.013782001 -395.07897 0 1158300 -395.07897 -395.07897 -0.00052570554 -0.00082698189 -0.00066254893 -8.7585797e-05 -395.07897 0 1158400 -395.07897 -395.07897 3.2891531e-06 1.7210345e-05 1.5055188e-05 -2.2398074e-05 -395.07897 0 1158500 -395.07897 -395.07897 -2.0383819e-07 -2.1483402e-07 -1.8605368e-07 -2.1062689e-07 -395.07897 0 1158600 -395.07897 -395.07897 -2.2221446e-09 5.5048919e-09 -3.3457038e-09 -8.8256219e-09 -395.07897 0 1158613 -395.07897 -395.07897 8.4038671e-10 4.681888e-10 1.4610723e-09 5.91899e-10 -395.07897 0 Loop time of 1.19708 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078825602 -395.078966305 -395.078966305 Force two-norm initial, final = 0.129805 2.36714e-12 Force max component initial, final = 0.104268 1.75542e-12 Final line search alpha, max atom move = 1 1.75542e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 87.63 Neigh | 0.009958 | 0.009958 | 0.009958 | 0.0 | 0.83 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 2.70 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.09 Other | | 0.1045 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158613 -395.09962 -395.09962 -108.81438 -99.426835 -112.29684 -114.71946 -395.09962 0 1158700 -395.1001 -395.1001 -0.26874184 -0.11186977 -0.11281806 -0.58153768 -395.1001 0 1158800 -395.1001 -395.1001 -0.63037218 -1.0508177 -0.068156575 -0.77214225 -395.1001 0 1158900 -395.1001 -395.1001 -0.030474311 -0.023070418 -0.038847581 -0.029504935 -395.1001 0 1159000 -395.1001 -395.1001 -0.00018902381 -0.0002094495 -0.0001778745 -0.00017974744 -395.1001 0 1159046 -395.1001 -395.1001 -6.9921565e-08 -1.3704344e-07 -4.4807993e-08 -2.7913261e-08 -395.1001 0 Loop time of 0.544241 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.099621112 -395.100102583 -395.100102583 Force two-norm initial, final = 0.235898 3.27004e-09 Force max component initial, final = 0.137823 7.08677e-10 Final line search alpha, max atom move = 0.5 3.54339e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47192 | 0.47192 | 0.47192 | 0.0 | 86.71 Neigh | 0.010132 | 0.010132 | 0.010132 | 0.0 | 1.86 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04693 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 1159046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159046 -395.12917 -395.12917 -192.81752 -178.77549 -144.71595 -254.96114 -395.12917 0 1159100 -395.13057 -395.13057 -12.145404 -3.5255099 -7.7290944 -25.181609 -395.13057 0 1159200 -395.13062 -395.13062 -0.26305838 1.8911202 -1.7960977 -0.88419769 -395.13062 0 1159300 -395.13063 -395.13063 0.29006118 0.5627579 0.055141119 0.25228452 -395.13063 0 1159400 -395.13063 -395.13063 -1.1572515 -2.8491751 -2.6437783 2.0211988 -395.13063 0 1159500 -395.13063 -395.13063 0.15346615 0.22444569 0.19850431 0.037448457 -395.13063 0 1159600 -395.13063 -395.13063 0.18724857 0.5598569 0.037453868 -0.03556504 -395.13063 0 1159700 -395.13063 -395.13063 0.0063537842 0.033266998 -0.02771109 0.013505445 -395.13063 0 1159800 -395.13063 -395.13063 -0.0075418539 -0.0089047588 -0.0062098136 -0.0075109894 -395.13063 0 1159900 -395.13063 -395.13063 -6.2549072e-05 -5.7089727e-05 -0.00011639688 -1.4160615e-05 -395.13063 0 1160000 -395.13063 -395.13063 5.5735262e-05 1.4899175e-05 4.9216294e-05 0.00010309032 -395.13063 0 1160043 -395.13063 -395.13063 4.2830775e-06 1.4801233e-06 4.947995e-06 6.4211141e-06 -395.13063 0 Loop time of 1.25755 on 1 procs for 997 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129170128 -395.130626647 -395.130626647 Force two-norm initial, final = 0.425593 1.17393e-08 Force max component initial, final = 0.306252 7.71202e-09 Final line search alpha, max atom move = 1 7.71202e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 86.54 Neigh | 0.025623 | 0.025623 | 0.025623 | 0.0 | 2.04 Comm | 0.034506 | 0.034506 | 0.034506 | 0.0 | 2.74 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.08 Other | | 0.1078 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 44 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 : 1160043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160043 -395.16571 -395.16571 -227.63796 -193.1641 -175.95352 -313.79625 -395.16571 0 1160100 -395.16733 -395.16733 5.4210132 5.6407871 14.664136 -4.0418839 -395.16733 0 1160200 -395.1674 -395.1674 0.34702107 0.31939367 0.32900934 0.39266021 -395.1674 0 1160300 -395.1674 -395.1674 -0.94447138 -1.4537448 -0.75756251 -0.62210686 -395.1674 0 1160400 -395.1674 -395.1674 0.00057894614 -0.0060698049 -0.0043839897 0.012190633 -395.1674 0 1160500 -395.1674 -395.1674 2.4424637e-07 2.3721804e-07 2.5796193e-07 2.3755914e-07 -395.1674 0 1160597 -395.1674 -395.1674 -3.1730869e-09 3.9015062e-08 -1.2714191e-08 -3.5820132e-08 -395.1674 0 Loop time of 0.74035 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165712529 -395.167404185 -395.167404185 Force two-norm initial, final = 0.504329 6.55903e-11 Force max component initial, final = 0.376802 4.68383e-11 Final line search alpha, max atom move = 1 4.68383e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61854 | 0.61854 | 0.61854 | 0.0 | 83.55 Neigh | 0.037784 | 0.037784 | 0.037784 | 0.0 | 5.10 Comm | 0.021352 | 0.021352 | 0.021352 | 0.0 | 2.88 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.06194 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 72 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 : 1160597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160597 -395.19918 -395.19918 -183.62383 -121.77367 -191.14518 -237.95264 -395.19918 0 1160600 -395.19929 -395.19929 202.3073 106.82069 227.55196 272.54925 -395.19929 0 1160700 -395.20003 -395.20003 1.4358331 3.9280008 0.13416616 0.24533225 -395.20003 0 1160800 -395.20004 -395.20004 0.18609299 0.53554899 0.0035115834 0.019218392 -395.20004 0 1160900 -395.20004 -395.20004 0.12210641 0.27523463 -0.022783083 0.11386768 -395.20004 0 1161000 -395.20004 -395.20004 -5.4070308e-05 -0.00018915735 0.00020639067 -0.00017944424 -395.20004 0 1161100 -395.20004 -395.20004 -1.5816218e-05 -1.4022408e-05 -1.5975188e-05 -1.7451057e-05 -395.20004 0 1161200 -395.20004 -395.20004 1.0185601e-08 1.870724e-08 -7.2844461e-09 1.9134009e-08 -395.20004 0 1161300 -395.20004 -395.20004 -2.7278843e-09 4.5268863e-08 -1.969797e-08 -3.3754545e-08 -395.20004 0 1161400 -395.20004 -395.20004 2.7541189e-09 8.5044295e-09 9.2033319e-10 -1.1624059e-09 -395.20004 0 1161443 -395.20004 -395.20004 -4.9024066e-09 -7.2657099e-09 -1.5438902e-09 -5.8976196e-09 -395.20004 0 Loop time of 1.08313 on 1 procs for 846 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 = -395.199182687 -395.200042268 -395.200042268 Force two-norm initial, final = 0.403957 1.20573e-11 Force max component initial, final = 0.285634 8.71952e-12 Final line search alpha, max atom move = 1 8.71952e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93482 | 0.93482 | 0.93482 | 0.0 | 86.31 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 2.23 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 2.72 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.09 Other | | 0.0936 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1161443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161443 -395.21989 -395.21989 -145.05607 -59.906135 -183.67315 -191.58891 -395.21989 0 1161500 -395.22043 -395.22043 -2.6182689 -2.955616 -3.6022014 -1.2969893 -395.22043 0 1161600 -395.22044 -395.22044 0.5219302 0.31139796 1.4549711 -0.20057843 -395.22044 0 1161700 -395.22044 -395.22044 0.84506462 0.59999642 1.6716255 0.26357195 -395.22044 0 1161800 -395.22044 -395.22044 -0.42521413 1.1333378 -2.0106615 -0.3983187 -395.22044 0 1161900 -395.22045 -395.22045 0.051915052 0.14180634 0.058594036 -0.044655225 -395.22045 0 1162000 -395.22045 -395.22045 0.00045048735 0.00061577089 0.00053394358 0.00020174758 -395.22045 0 1162100 -395.22045 -395.22045 2.0702177e-06 1.3124852e-06 1.4867425e-06 3.4114254e-06 -395.22045 0 1162200 -395.22045 -395.22045 -2.9199863e-08 7.066998e-09 -1.9984507e-08 -7.4682079e-08 -395.22045 0 1162300 -395.22045 -395.22045 -3.6591403e-09 -3.1722931e-09 -2.3825179e-09 -5.4226099e-09 -395.22045 0 1162311 -395.22045 -395.22045 -1.5144356e-09 -2.2493143e-09 -1.4425615e-09 -8.5143109e-10 -395.22045 0 Loop time of 1.1592 on 1 procs for 868 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 = -395.219888839 -395.220445117 -395.220445117 Force two-norm initial, final = 0.333592 3.73222e-12 Force max component initial, final = 0.229923 2.69866e-12 Final line search alpha, max atom move = 1 2.69866e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99576 | 0.99576 | 0.99576 | 0.0 | 85.90 Neigh | 0.02829 | 0.02829 | 0.02829 | 0.0 | 2.44 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 2.77 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.09 Other | | 0.1018 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 1162311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162311 -395.226 -395.226 -75.041924 51.342453 -149.27754 -127.19069 -395.226 0 1162400 -395.22628 -395.22628 -0.003497651 3.6037779 -2.1716604 -1.4426104 -395.22628 0 1162500 -395.22628 -395.22628 -0.14662967 0.062323406 -0.30823735 -0.19397508 -395.22628 0 1162600 -395.22628 -395.22628 -0.069880899 -0.11411682 0.0048609734 -0.10038684 -395.22628 0 1162700 -395.22628 -395.22628 -0.010525334 -0.011572521 -0.0061270327 -0.013876448 -395.22628 0 1162800 -395.22628 -395.22628 9.283489e-05 -0.0011236883 8.8493713e-05 0.0013136992 -395.22628 0 1162900 -395.22628 -395.22628 8.3760036e-06 8.345247e-06 7.6926031e-06 9.0901609e-06 -395.22628 0 1163000 -395.22628 -395.22628 8.6262667e-08 2.546608e-07 3.2183166e-07 -3.1770445e-07 -395.22628 0 1163100 -395.22628 -395.22628 -7.3068384e-09 -7.0148035e-09 -7.1658421e-09 -7.7398695e-09 -395.22628 0 1163183 -395.22628 -395.22628 -9.782034e-09 -1.0457802e-08 -8.7035498e-09 -1.018475e-08 -395.22628 0 Loop time of 1.06433 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.226002255 -395.226283753 -395.226283753 Force two-norm initial, final = 0.247519 2.04791e-11 Force max component initial, final = 0.179109 1.25442e-11 Final line search alpha, max atom move = 1 1.25442e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93143 | 0.93143 | 0.93143 | 0.0 | 87.51 Neigh | 0.0094206 | 0.0094206 | 0.0094206 | 0.0 | 0.89 Comm | 0.029012 | 0.029012 | 0.029012 | 0.0 | 2.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.09 Other | | 0.09336 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163183 -395.21678 -395.21678 37.171638 213.17129 -108.7444 7.0880232 -395.21678 0 1163200 -395.21686 -395.21686 -1.0661766 1.519081 -4.7981701 0.080559272 -395.21686 0 1163300 -395.21687 -395.21687 1.4153648 0.98785541 1.2813671 1.9768718 -395.21687 0 1163400 -395.21687 -395.21687 0.11538188 0.21830727 -0.043433033 0.1712714 -395.21687 0 1163500 -395.21687 -395.21687 0.51742614 0.97038348 0.32569134 0.25620361 -395.21687 0 1163600 -395.21687 -395.21687 0.032039843 -0.05244166 0.06882836 0.079732828 -395.21687 0 1163700 -395.21687 -395.21687 0.021542381 0.027690884 0.028645828 0.0082904317 -395.21687 0 1163800 -395.21687 -395.21687 0.045191544 0.03714943 0.027754136 0.070671066 -395.21687 0 1163843 -395.21687 -395.21687 -0.05254154 -0.022974241 -0.05398089 -0.080669488 -395.21687 0 Loop time of 0.793512 on 1 procs for 660 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.216778138 -395.216870982 -395.216870982 Force two-norm initial, final = 0.287746 0.000123698 Force max component initial, final = 0.255743 9.67873e-05 Final line search alpha, max atom move = 1 9.67873e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69985 | 0.69985 | 0.69985 | 0.0 | 88.20 Neigh | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.18 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.67 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.09 Other | | 0.07023 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163843 -395.19067 -395.19067 162.10374 351.87925 -63.553385 197.98536 -395.19067 0 1163900 -395.19142 -395.19142 22.478673 11.658843 25.050502 30.726675 -395.19142 0 1164000 -395.19145 -395.19145 -1.2811092 -2.5210063 -1.4186176 0.096296311 -395.19145 0 1164100 -395.19145 -395.19145 -0.71643278 -0.61288916 -0.041193687 -1.4952155 -395.19145 0 1164200 -395.19145 -395.19145 -0.15516076 0.26911435 -1.073762 0.33916536 -395.19145 0 1164300 -395.19145 -395.19145 0.19351208 -0.30906718 0.040754781 0.84884864 -395.19145 0 1164400 -395.19145 -395.19145 -0.16862347 0.035297271 -0.30783485 -0.23333284 -395.19145 0 1164500 -395.19145 -395.19145 -0.035961265 -0.055726638 -0.22543214 0.17327498 -395.19145 0 1164600 -395.19145 -395.19145 -0.086724848 -0.079497263 -0.12679013 -0.053887148 -395.19145 0 1164700 -395.19145 -395.19145 -0.0080502811 -0.027943398 -0.013902308 0.017694862 -395.19145 0 1164800 -395.19145 -395.19145 -0.009365457 -0.016866418 -0.028652951 0.017422998 -395.19145 0 1164900 -395.19145 -395.19145 0.0062895083 0.0060497628 0.006806133 0.0060126292 -395.19145 0 1165000 -395.19145 -395.19145 -9.5165587e-06 -8.0531981e-06 -7.2160215e-06 -1.3280456e-05 -395.19145 0 1165084 -395.19145 -395.19145 -2.9752103e-08 -3.3529195e-08 -2.8594619e-08 -2.7132495e-08 -395.19145 0 Loop time of 1.56064 on 1 procs for 1241 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 = -395.190672476 -395.191451278 -395.191451278 Force two-norm initial, final = 0.495791 7.03478e-11 Force max component initial, final = 0.422172 4.02216e-11 Final line search alpha, max atom move = 1 4.02216e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 86.55 Neigh | 0.02784 | 0.02784 | 0.02784 | 0.0 | 1.78 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 2.78 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.09 Other | | 0.137 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 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 : 1165084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165084 -395.15075 -395.15075 251.58677 390.41116 -4.9718101 369.32095 -395.15075 0 1165100 -395.15275 -395.15275 28.83108 32.865461 27.141426 26.486351 -395.15275 0 1165200 -395.15322 -395.15322 7.4150703 11.110996 5.0046565 6.1295581 -395.15322 0 1165300 -395.15322 -395.15322 -0.02705552 -0.5982177 0.56750377 -0.050452626 -395.15322 0 1165400 -395.15322 -395.15322 -0.042010725 -0.0390558 -0.050650978 -0.036325398 -395.15322 0 1165500 -395.15322 -395.15322 0.00065592682 -0.011997298 0.0094107827 0.0045542953 -395.15322 0 1165529 -395.15322 -395.15322 -0.001052844 0.001007951 0.0019040078 -0.0060704909 -395.15322 0 Loop time of 0.560229 on 1 procs for 445 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.150753403 -395.153223423 -395.153223423 Force two-norm initial, final = 0.658992 8.28015e-06 Force max component initial, final = 0.468517 7.28575e-06 Final line search alpha, max atom move = 1 7.28575e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46128 | 0.46128 | 0.46128 | 0.0 | 82.34 Neigh | 0.035502 | 0.035502 | 0.035502 | 0.0 | 6.34 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 3.00 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.08 Other | | 0.04604 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 63 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 : 1165529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165529 -395.1039 -395.1039 269.84199 339.18936 37.237807 433.09879 -395.1039 0 1165600 -395.10719 -395.10719 -19.40564 -50.392143 -21.379041 13.554265 -395.10719 0 1165700 -395.10725 -395.10725 0.087773552 1.667334 -1.9541516 0.55013826 -395.10725 0 1165800 -395.10725 -395.10725 -0.49995824 0.43530186 -1.2016186 -0.733558 -395.10725 0 1165900 -395.10725 -395.10725 -1.1440536 -1.6291081 -0.42945157 -1.3736011 -395.10725 0 1166000 -395.10725 -395.10725 -0.021496599 -0.049905295 0.06100918 -0.075593682 -395.10725 0 1166100 -395.10725 -395.10725 -0.006242087 -0.0035383727 -0.0063870195 -0.0088008689 -395.10725 0 1166200 -395.10725 -395.10725 -0.0012857715 0.0022377479 -0.00012279335 -0.0059722689 -395.10725 0 1166300 -395.10725 -395.10725 3.0741411e-08 -1.3578635e-09 5.3326017e-08 4.025608e-08 -395.10725 0 1166400 -395.10725 -395.10725 -2.4847742e-08 -1.0994185e-07 1.3607137e-09 3.4037911e-08 -395.10725 0 1166453 -395.10725 -395.10725 -1.3521623e-09 -5.2180942e-09 -5.9830236e-09 7.1446309e-09 -395.10725 0 Loop time of 1.34305 on 1 procs for 924 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103901762 -395.107253258 -395.107253258 Force two-norm initial, final = 0.681652 1.38763e-11 Force max component initial, final = 0.519961 8.57824e-12 Final line search alpha, max atom move = 1 8.57824e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 85.22 Neigh | 0.052493 | 0.052493 | 0.052493 | 0.0 | 3.91 Comm | 0.033755 | 0.033755 | 0.033755 | 0.0 | 2.51 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.08 Other | | 0.111 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166453 -395.05199 -395.05199 187.47119 152.53651 40.412573 369.4645 -395.05199 0 1166500 -395.05451 -395.05451 -11.99678 -17.015611 -18.521031 -0.45369737 -395.05451 0 1166600 -395.05462 -395.05462 1.6877845 1.3512611 1.9455479 1.7665443 -395.05462 0 1166700 -395.05462 -395.05462 0.0019518905 0.084756303 0.039997055 -0.11889769 -395.05462 0 1166800 -395.05462 -395.05462 -0.00094104631 0.013422277 -0.0084337026 -0.007811713 -395.05462 0 1166900 -395.05462 -395.05462 -6.6223719e-06 0.00015806197 -0.00011206954 -6.585954e-05 -395.05462 0 1167000 -395.05462 -395.05462 2.2506312e-08 2.3979074e-08 -8.7317468e-09 5.2271609e-08 -395.05462 0 1167083 -395.05462 -395.05462 1.1786707e-09 -3.468754e-09 1.2126034e-09 5.7921627e-09 -395.05462 0 Loop time of 0.815944 on 1 procs for 630 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 = -395.051985705 -395.054622907 -395.054622907 Force two-norm initial, final = 0.504819 8.96268e-12 Force max component initial, final = 0.443765 6.95683e-12 Final line search alpha, max atom move = 1 6.95683e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67808 | 0.67808 | 0.67808 | 0.0 | 83.10 Neigh | 0.044647 | 0.044647 | 0.044647 | 0.0 | 5.47 Comm | 0.023809 | 0.023809 | 0.023809 | 0.0 | 2.92 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.09 Other | | 0.06854 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 84 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 : 1167083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167083 -394.99388 -394.99388 96.859066 -83.807203 50.254679 324.12972 -394.99388 0 1167100 -394.996 -394.996 -105.56056 -202.13499 -25.155782 -89.39092 -394.996 0 1167200 -394.99636 -394.99636 4.6971359 4.9725124 3.6746616 5.4442336 -394.99636 0 1167300 -394.99637 -394.99637 -0.089810419 -0.28724179 -0.77656794 0.79437847 -394.99637 0 1167400 -394.99637 -394.99637 0.07883147 -0.5556418 0.43001373 0.36212248 -394.99637 0 1167500 -394.99637 -394.99637 0.18837583 0.19828003 0.30576842 0.061079032 -394.99637 0 1167600 -394.99637 -394.99637 0.0067988096 0.038798714 0.0060603851 -0.02446267 -394.99637 0 1167663 -394.99637 -394.99637 -0.0072170337 -0.0022382454 -0.014253017 -0.0051598393 -394.99637 0 Loop time of 0.771358 on 1 procs for 580 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.993875925 -394.996367653 -394.996367653 Force two-norm initial, final = 0.430824 3.08756e-05 Force max component initial, final = 0.389444 1.71273e-05 Final line search alpha, max atom move = 1 1.71273e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64646 | 0.64646 | 0.64646 | 0.0 | 83.81 Neigh | 0.035124 | 0.035124 | 0.035124 | 0.0 | 4.55 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 3.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.08 Other | | 0.06528 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 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 : 1167663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167663 -394.93335 -394.93335 61.263308 -224.60505 69.223353 339.17162 -394.93335 0 1167700 -394.93633 -394.93633 -25.484204 10.685936 -55.163942 -31.974606 -394.93633 0 1167800 -394.93651 -394.93651 -0.69016564 -2.9346253 -1.0222282 1.8863566 -394.93651 0 1167900 -394.93651 -394.93651 0.13861261 0.28810546 0.23347183 -0.10573946 -394.93651 0 1168000 -394.93651 -394.93651 0.028779689 0.050523412 0.0074759446 0.028339712 -394.93651 0 1168100 -394.93651 -394.93651 -0.0081532615 -0.02949612 0.029060278 -0.024023942 -394.93651 0 1168200 -394.93651 -394.93651 -6.8104244e-05 0.00015409332 -0.00024386933 -0.00011453671 -394.93651 0 1168300 -394.93651 -394.93651 -1.1581121e-06 -2.8341792e-07 -2.1511852e-06 -1.039733e-06 -394.93651 0 1168400 -394.93651 -394.93651 -7.369719e-10 -1.8905364e-09 -1.7703712e-09 1.449992e-09 -394.93651 0 1168464 -394.93651 -394.93651 4.8175395e-10 4.8078926e-10 1.4595751e-10 8.1851509e-10 -394.93651 0 Loop time of 1.11078 on 1 procs for 801 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933350139 -394.936514684 -394.936514684 Force two-norm initial, final = 0.519644 2.0618e-12 Force max component initial, final = 0.407613 9.83443e-13 Final line search alpha, max atom move = 1 9.83443e-13 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92849 | 0.92849 | 0.92849 | 0.0 | 83.59 Neigh | 0.054074 | 0.054074 | 0.054074 | 0.0 | 4.87 Comm | 0.032125 | 0.032125 | 0.032125 | 0.0 | 2.89 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.08 Other | | 0.09503 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168464 -394.87642 -394.87642 70.190631 -180.24918 66.497809 324.32327 -394.87642 0 1168500 -394.87921 -394.87921 53.483639 8.042744 96.900365 55.507809 -394.87921 0 1168600 -394.87937 -394.87937 -1.9489129 -5.9334977 1.6698859 -1.5831269 -394.87937 0 1168700 -394.87937 -394.87937 -0.41568033 -0.35367136 -1.1718636 0.27849395 -394.87937 0 1168800 -394.87937 -394.87937 -0.33128522 -0.61794374 -0.60279592 0.22688399 -394.87937 0 1168900 -394.87937 -394.87937 0.003354568 -0.0061376343 0.017601512 -0.0014001741 -394.87937 0 1169000 -394.87937 -394.87937 0.0051698122 0.0043832839 0.0057228259 0.0054033268 -394.87937 0 1169100 -394.87937 -394.87937 -2.1701089e-06 -5.5658888e-06 -3.1987076e-06 2.2542697e-06 -394.87937 0 1169120 -394.87937 -394.87937 0.00016278672 0.00023218029 0.00014023142 0.00011594846 -394.87937 0 Loop time of 0.844651 on 1 procs for 656 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.876419375 -394.87937374 -394.87937374 Force two-norm initial, final = 0.478835 3.55232e-07 Force max component initial, final = 0.389858 2.7926e-07 Final line search alpha, max atom move = 1 2.7926e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71317 | 0.71317 | 0.71317 | 0.0 | 84.43 Neigh | 0.034895 | 0.034895 | 0.034895 | 0.0 | 4.13 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.08 Other | | 0.07165 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 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 : 1169120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169120 -394.89255 -394.89255 -55.427782 -35.811702 22.778795 -153.25044 -394.89255 0 1169200 -394.89283 -394.89283 5.487541 2.4629898 1.0657251 12.933908 -394.89283 0 1169300 -394.89283 -394.89283 -1.4881998 -0.43295993 -1.541265 -2.4903745 -394.89283 0 1169400 -394.89284 -394.89284 -0.48370826 -0.70061694 -1.2078319 0.45732405 -394.89284 0 1169500 -394.89284 -394.89284 -0.62159199 -0.76049254 -0.34059967 -0.76368376 -394.89284 0 1169600 -394.89284 -394.89284 -0.017317888 0.096150045 0.081613855 -0.22971756 -394.89284 0 1169692 -394.89284 -394.89284 -0.068346074 -0.04372987 -0.093279114 -0.068029237 -394.89284 0 Loop time of 0.749691 on 1 procs for 572 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 = -394.892548604 -394.892835934 -394.892835934 Force two-norm initial, final = 0.194897 0.000153722 Force max component initial, final = 0.184259 0.000112134 Final line search alpha, max atom move = 1 0.000112134 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63524 | 0.63524 | 0.63524 | 0.0 | 84.73 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 3.77 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.09 Other | | 0.06393 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169692 -394.8398 -394.8398 93.861122 -78.863947 41.853586 318.59373 -394.8398 0 1169700 -394.84185 -394.84185 -17.707899 -16.725046 2.0139601 -38.412611 -394.84185 0 1169800 -394.84248 -394.84248 7.7538074 3.0863467 12.128596 8.0464792 -394.84248 0 1169900 -394.8425 -394.8425 0.10757725 0.046678393 0.13464071 0.14141266 -394.8425 0 1170000 -394.8425 -394.8425 -0.0033860419 0.0095100266 -0.026475977 0.0068078243 -394.8425 0 1170100 -394.8425 -394.8425 -0.0016961247 0.033134533 -0.083607824 0.045384918 -394.8425 0 1170200 -394.8425 -394.8425 0.00030326187 0.0013742501 0.00074110778 -0.0012055722 -394.8425 0 1170258 -394.8425 -394.8425 -1.8492588e-05 -1.6295348e-05 -2.0889357e-05 -1.8293059e-05 -394.8425 0 Loop time of 0.741303 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839801438 -394.842500095 -394.842500095 Force two-norm initial, final = 0.425026 4.16952e-08 Force max component initial, final = 0.383013 2.51164e-08 Final line search alpha, max atom move = 1 2.51164e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62264 | 0.62264 | 0.62264 | 0.0 | 83.99 Neigh | 0.034019 | 0.034019 | 0.034019 | 0.0 | 4.59 Comm | 0.021217 | 0.021217 | 0.021217 | 0.0 | 2.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.06266 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 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 : 1170258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170258 -394.79591 -394.79591 110.66855 -23.711606 32.29711 323.42014 -394.79591 0 1170300 -394.79832 -394.79832 7.3060167 12.571091 -5.2755797 14.622539 -394.79832 0 1170400 -394.79841 -394.79841 -2.3367138 1.2805095 -9.9643472 1.6736965 -394.79841 0 1170500 -394.79842 -394.79842 -0.079802686 -0.026656123 -0.036777499 -0.17597444 -394.79842 0 1170504 -394.79842 -394.79842 0.14910434 0.20629124 0.13146792 0.10955388 -394.79842 0 Loop time of 0.358141 on 1 procs for 246 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.795905105 -394.79841584 -394.79841584 Force two-norm initial, final = 0.417327 0.000341816 Force max component initial, final = 0.388912 0.000248163 Final line search alpha, max atom move = 1 0.000248163 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27457 | 0.27457 | 0.27457 | 0.0 | 76.67 Neigh | 0.044197 | 0.044197 | 0.044197 | 0.0 | 12.34 Comm | 0.011287 | 0.011287 | 0.011287 | 0.0 | 3.15 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.08 Other | | 0.02774 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 77 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 : 1170504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170504 -394.75909 -394.75909 125.09952 13.080015 21.311767 340.90677 -394.75909 0 1170600 -394.76146 -394.76146 0.55813879 0.73850296 0.19406013 0.74185326 -394.76146 0 1170700 -394.76147 -394.76147 -0.53226057 -0.89344319 -0.4295452 -0.27379334 -394.76147 0 1170800 -394.76147 -394.76147 -0.71125667 -0.67390159 -0.99432164 -0.46554677 -394.76147 0 1170900 -394.76147 -394.76147 -0.3195759 -0.8403557 0.36662819 -0.4850002 -394.76147 0 1171000 -394.76147 -394.76147 -0.075298076 0.0052029102 -0.15701232 -0.074084818 -394.76147 0 1171100 -394.76147 -394.76147 -0.021711623 -0.021848041 -0.023053822 -0.020233005 -394.76147 0 1171200 -394.76147 -394.76147 -0.014509866 -0.025372465 0.0001307065 -0.018287838 -394.76147 0 1171300 -394.76147 -394.76147 -3.5637924e-07 0.00024198494 -0.00013790335 -0.00010515072 -394.76147 0 1171400 -394.76147 -394.76147 -1.6534866e-08 1.0920782e-06 -8.3939787e-07 -3.0228496e-07 -394.76147 0 1171477 -394.76147 -394.76147 7.2320574e-10 3.4678557e-09 -1.6703464e-09 3.7210794e-10 -394.76147 0 Loop time of 1.21636 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.759093967 -394.761467384 -394.761467384 Force two-norm initial, final = 0.433004 6.25384e-11 Force max component initial, final = 0.410048 1.59644e-11 Final line search alpha, max atom move = 1 1.59644e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 85.74 Neigh | 0.035187 | 0.035187 | 0.035187 | 0.0 | 2.89 Comm | 0.033746 | 0.033746 | 0.033746 | 0.0 | 2.77 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.1032 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 62 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 : 1171477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171477 -394.73028 -394.73028 130.82591 36.849353 7.1507998 348.47756 -394.73028 0 1171500 -394.73208 -394.73208 -21.42437 -44.864723 -51.08431 31.675921 -394.73208 0 1171600 -394.73236 -394.73236 -1.8492883 -3.2264734 -2.5700751 0.24868347 -394.73236 0 1171700 -394.73236 -394.73236 -0.9163455 -0.47615419 -0.85532737 -1.4175549 -394.73236 0 1171800 -394.73236 -394.73236 -0.52039089 -0.32812161 -0.35186039 -0.88119067 -394.73236 0 1171900 -394.73236 -394.73236 -0.094029508 -0.030277904 -0.29850158 0.046690963 -394.73236 0 1171987 -394.73236 -394.73236 -0.00055050541 -0.01025998 -0.024263347 0.03287181 -394.73236 0 Loop time of 0.67246 on 1 procs for 510 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730280851 -394.732357695 -394.732357695 Force two-norm initial, final = 0.439051 5.32492e-05 Force max component initial, final = 0.419272 3.95476e-05 Final line search alpha, max atom move = 1 3.95476e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54681 | 0.54681 | 0.54681 | 0.0 | 81.31 Neigh | 0.050759 | 0.050759 | 0.050759 | 0.0 | 7.55 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 3.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.08 Other | | 0.0536 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 82 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 : 1171987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171987 -394.70964 -394.70964 123.93378 53.027839 -7.2959102 326.06941 -394.70964 0 1172000 -394.71087 -394.71087 48.039949 22.261169 38.227952 83.630728 -394.71087 0 1172100 -394.71117 -394.71117 1.2267464 0.88069699 0.17342385 2.6261184 -394.71117 0 1172200 -394.71119 -394.71119 0.047078325 -0.31432837 0.11179143 0.34377193 -394.71119 0 1172300 -394.71119 -394.71119 0.023562993 0.36511133 -0.16675932 -0.12766303 -394.71119 0 1172400 -394.71119 -394.71119 0.073418393 0.10113998 0.071318949 0.047796248 -394.71119 0 1172500 -394.71119 -394.71119 -0.0015010076 -0.0091046002 0.020953034 -0.016351457 -394.71119 0 1172600 -394.71119 -394.71119 -0.0079773828 -0.0054213319 -0.012287917 -0.0062228999 -394.71119 0 1172642 -394.71119 -394.71119 -0.00025275145 0.016526219 -0.0058170393 -0.011467434 -394.71119 0 Loop time of 0.897502 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709637013 -394.711193331 -394.711193331 Force two-norm initial, final = 0.410441 2.5937e-05 Force max component initial, final = 0.392421 1.98941e-05 Final line search alpha, max atom move = 1 1.98941e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73875 | 0.73875 | 0.73875 | 0.0 | 82.31 Neigh | 0.055914 | 0.055914 | 0.055914 | 0.0 | 6.23 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 2.96 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.07542 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 88 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 : 1172642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172642 -394.69625 -394.69625 106.54099 66.540209 -16.837177 269.91993 -394.69625 0 1172700 -394.69716 -394.69716 -4.0044177 -5.7051942 -1.7820861 -4.5259727 -394.69716 0 1172800 -394.69719 -394.69719 -0.09179767 0.067642169 -0.23785446 -0.10518072 -394.69719 0 1172900 -394.69719 -394.69719 0.25195059 0.2655819 0.25032728 0.2399426 -394.69719 0 1173000 -394.69719 -394.69719 0.014991771 0.0049742496 0.021289687 0.018711378 -394.69719 0 1173100 -394.69719 -394.69719 0.0066262404 -0.0054858794 0.012507494 0.012857106 -394.69719 0 1173135 -394.69719 -394.69719 -0.00050048641 0.0016266738 -0.001206118 -0.001922015 -394.69719 0 Loop time of 0.653132 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.696249113 -394.697192389 -394.697192389 Force two-norm initial, final = 0.34377 3.37629e-06 Force max component initial, final = 0.324928 2.31359e-06 Final line search alpha, max atom move = 1 2.31359e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 83.97 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 4.66 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05505 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 58 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 : 1173135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173135 -394.68871 -394.68871 75.819089 65.86206 -21.26906 182.86427 -394.68871 0 1173200 -394.6891 -394.6891 4.1523201 6.3435352 2.7958146 3.3176104 -394.6891 0 1173300 -394.68911 -394.68911 -0.18252571 0.13328515 -0.59941614 -0.081446138 -394.68911 0 1173400 -394.68911 -394.68911 -0.22452638 -0.39695722 -0.44675696 0.17013505 -394.68911 0 1173500 -394.68911 -394.68911 -0.062416773 -0.18341147 0.24376022 -0.24759908 -394.68911 0 1173600 -394.68911 -394.68911 0.0041603567 -0.0041943646 -0.0013895751 0.01806501 -394.68911 0 1173700 -394.68911 -394.68911 -0.0068067193 0.0037813906 -0.0090242138 -0.015177335 -394.68911 0 1173800 -394.68911 -394.68911 0.00018230692 -0.0014408404 -4.0355775e-05 0.002028117 -394.68911 0 1173900 -394.68911 -394.68911 -8.1120213e-05 -9.5177912e-05 -0.00010203044 -4.6152292e-05 -394.68911 0 1174000 -394.68911 -394.68911 -1.7514494e-09 -1.3437109e-08 1.3182733e-08 -4.9999722e-09 -394.68911 0 1174100 -394.68911 -394.68911 -1.545854e-09 1.3462737e-11 -1.6671094e-09 -2.9839153e-09 -394.68911 0 1174144 -394.68911 -394.68911 2.591434e-09 3.7387008e-09 2.9771091e-09 1.0584921e-09 -394.68911 0 Loop time of 1.26642 on 1 procs for 1009 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68871127 -394.689111244 -394.689111244 Force two-norm initial, final = 0.240133 6.32614e-12 Force max component initial, final = 0.220177 4.50195e-12 Final line search alpha, max atom move = 1 4.50195e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 86.54 Neigh | 0.02523 | 0.02523 | 0.02523 | 0.0 | 1.99 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 2.83 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.08 Other | | 0.1081 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174144 -394.68594 -394.68594 32.094381 45.49003 -24.206302 74.999416 -394.68594 0 1174200 -394.68601 -394.68601 -4.2805564 -5.2978782 -11.406543 3.8627523 -394.68601 0 1174300 -394.68601 -394.68601 -0.54233333 -0.69049374 -0.42746976 -0.50903649 -394.68601 0 1174400 -394.68601 -394.68601 -0.66747228 0.084305673 -1.1602717 -0.92645085 -394.68601 0 1174500 -394.68601 -394.68601 0.748699 0.80383458 0.74885615 0.69340628 -394.68601 0 1174600 -394.68601 -394.68601 -0.52729375 -0.8600491 -0.2893307 -0.43250145 -394.68601 0 1174700 -394.68601 -394.68601 -0.072986509 -0.12578338 0.042746674 -0.13592282 -394.68601 0 1174800 -394.68601 -394.68601 -0.025060065 -0.07147691 -0.011737477 0.0080341908 -394.68601 0 1174900 -394.68601 -394.68601 0.0005483819 0.0092146148 -0.0060645805 -0.0015048885 -394.68601 0 1175000 -394.68601 -394.68601 6.8788508e-05 0.0010564141 -0.00017548443 -0.00067456419 -394.68601 0 1175100 -394.68601 -394.68601 6.3927722e-06 4.7575785e-05 9.5327882e-06 -3.7930256e-05 -394.68601 0 1175200 -394.68601 -394.68601 1.4534487e-07 2.9068241e-07 -3.0144342e-07 4.4679562e-07 -394.68601 0 1175300 -394.68601 -394.68601 2.3310942e-08 4.3411322e-08 5.7861788e-08 -3.1340284e-08 -394.68601 0 1175348 -394.68601 -394.68601 -6.140027e-10 -4.7755507e-10 2.0493907e-09 -3.4138437e-09 -394.68601 0 Loop time of 1.52574 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685941443 -394.686011117 -394.686011117 Force two-norm initial, final = 0.11107 7.06179e-12 Force max component initial, final = 0.0903153 4.11094e-12 Final line search alpha, max atom move = 1 4.11094e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 87.41 Neigh | 0.01579 | 0.01579 | 0.01579 | 0.0 | 1.03 Comm | 0.041219 | 0.041219 | 0.041219 | 0.0 | 2.70 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.09 Other | | 0.1335 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1175348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175348 -394.68767 -394.68767 -16.599786 15.044275 -27.235948 -37.607685 -394.68767 0 1175400 -394.68771 -394.68771 0.59906438 0.35698227 0.36598207 1.0742288 -394.68771 0 1175500 -394.68772 -394.68772 0.21838438 -0.11680399 0.40817742 0.3637797 -394.68772 0 1175600 -394.68772 -394.68772 -0.0055020892 -0.047247293 -0.10623809 0.13697911 -394.68772 0 1175700 -394.68772 -394.68772 -6.3690167e-05 -0.00010514266 0.00042986505 -0.0005157929 -394.68772 0 1175800 -394.68772 -394.68772 -2.759868e-09 -8.5646519e-08 9.9565154e-08 -2.2198239e-08 -394.68772 0 1175877 -394.68772 -394.68772 1.383573e-09 -5.7277956e-09 -4.2199924e-10 1.0300514e-08 -394.68772 0 Loop time of 0.677227 on 1 procs for 529 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687667208 -394.687715569 -394.687715569 Force two-norm initial, final = 0.0613787 1.531e-11 Force max component initial, final = 0.0452902 1.24047e-11 Final line search alpha, max atom move = 1 1.24047e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58434 | 0.58434 | 0.58434 | 0.0 | 86.28 Neigh | 0.015942 | 0.015942 | 0.015942 | 0.0 | 2.35 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 2.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05793 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 1175877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175877 -394.69448 -394.69448 -57.272327 -4.3680957 -25.592361 -141.85653 -394.69448 0 1175900 -394.69477 -394.69477 -5.9591227 -8.5069313 -5.0093499 -4.361087 -394.69477 0 1176000 -394.69481 -394.69481 -0.8127818 0.25872873 -0.64220554 -2.0548686 -394.69481 0 1176100 -394.69481 -394.69481 0.011718572 0.0045348278 0.032612803 -0.001991914 -394.69481 0 1176200 -394.69481 -394.69481 0.00032236357 0.0062305722 -0.0039947629 -0.0012687186 -394.69481 0 1176300 -394.69481 -394.69481 -2.5169472e-07 -2.6939603e-07 -2.4441595e-07 -2.4127218e-07 -394.69481 0 1176400 -394.69481 -394.69481 -1.9206388e-08 -1.869201e-08 -2.1541991e-08 -1.7385163e-08 -394.69481 0 1176428 -394.69481 -394.69481 -3.9316192e-09 -3.9318913e-09 -5.9525478e-09 -1.9104186e-09 -394.69481 0 Loop time of 0.715128 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.694479263 -394.694812484 -394.694812484 Force two-norm initial, final = 0.1793 1.00573e-11 Force max component initial, final = 0.170829 7.16744e-12 Final line search alpha, max atom move = 1 7.16744e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61341 | 0.61341 | 0.61341 | 0.0 | 85.78 Neigh | 0.020616 | 0.020616 | 0.020616 | 0.0 | 2.88 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.76 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.08 Other | | 0.06065 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1176428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176428 -394.70785 -394.70785 -88.890974 -11.56267 -22.296036 -232.81422 -394.70785 0 1176500 -394.70869 -394.70869 2.4510848 9.7793956 10.047162 -12.473304 -394.70869 0 1176600 -394.70871 -394.70871 0.094768832 -0.1984281 -0.40763304 0.89036764 -394.70871 0 1176700 -394.70872 -394.70872 -0.10405794 0.15188689 0.066256081 -0.53031678 -394.70872 0 1176800 -394.70872 -394.70872 -0.011927868 -0.024966486 -0.099744609 0.08892749 -394.70872 0 1176900 -394.70872 -394.70872 -0.00078252052 -9.2907284e-06 -5.0214876e-05 -0.002288056 -394.70872 0 1177000 -394.70872 -394.70872 9.2216522e-05 0.00024818981 5.3474403e-05 -2.5014643e-05 -394.70872 0 1177050 -394.70872 -394.70872 -1.9473916e-05 -1.6505536e-05 -1.6550339e-05 -2.5365873e-05 -394.70872 0 Loop time of 0.82981 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707847348 -394.708715281 -394.708715281 Force two-norm initial, final = 0.290671 4.15898e-08 Force max component initial, final = 0.280329 3.05444e-08 Final line search alpha, max atom move = 1 3.05444e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69951 | 0.69951 | 0.69951 | 0.0 | 84.30 Neigh | 0.036924 | 0.036924 | 0.036924 | 0.0 | 4.45 Comm | 0.02328 | 0.02328 | 0.02328 | 0.0 | 2.81 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.08 Other | | 0.06928 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177050 -394.72981 -394.72981 -119.03382 -18.705037 -24.427346 -313.96907 -394.72981 0 1177100 -394.73132 -394.73132 0.85797575 0.68036232 8.9920432 -7.0984783 -394.73132 0 1177200 -394.73141 -394.73141 -1.010563 -2.6305823 -0.45582836 0.05472166 -394.73141 0 1177300 -394.73141 -394.73141 -0.24393491 -0.60330079 0.43557364 -0.56407758 -394.73141 0 1177400 -394.73141 -394.73141 -0.094500376 -0.11848702 -0.092341342 -0.072672763 -394.73141 0 1177500 -394.73141 -394.73141 -0.00029394094 0.001809183 0.0022677795 -0.0049587852 -394.73141 0 1177600 -394.73141 -394.73141 1.7796742e-05 4.4478811e-05 2.8596183e-05 -1.9684767e-05 -394.73141 0 1177700 -394.73141 -394.73141 6.7023713e-07 3.5341398e-07 6.8986056e-07 9.6743686e-07 -394.73141 0 1177800 -394.73141 -394.73141 1.4816074e-09 9.5471247e-08 -1.5536847e-07 6.4342043e-08 -394.73141 0 Loop time of 0.996058 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72980634 -394.731406784 -394.731406784 Force two-norm initial, final = 0.391606 2.34343e-10 Force max component initial, final = 0.377973 1.86984e-10 Final line search alpha, max atom move = 1 1.86984e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85199 | 0.85199 | 0.85199 | 0.0 | 85.54 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 3.07 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 2.78 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.08469 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 1177800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177800 -394.76243 -394.76243 -151.05355 -31.297032 -35.091296 -386.77233 -394.76243 0 1177900 -394.76484 -394.76484 3.630268 9.6310903 5.8292695 -4.5695558 -394.76484 0 1178000 -394.76487 -394.76487 0.27468251 -3.3752574 4.5416081 -0.34230315 -394.76487 0 1178100 -394.76487 -394.76487 0.2108091 0.20072479 0.24758202 0.18412049 -394.76487 0 1178200 -394.76487 -394.76487 -0.024710311 -0.074219798 0.1194116 -0.11932273 -394.76487 0 1178300 -394.76487 -394.76487 -0.026636181 0.023796408 -0.062323939 -0.041381011 -394.76487 0 1178400 -394.76487 -394.76487 -0.0082757903 0.020721408 -0.0016446307 -0.043904148 -394.76487 0 1178500 -394.76487 -394.76487 -0.036573941 -0.019901338 -0.051557397 -0.038263088 -394.76487 0 1178600 -394.76487 -394.76487 0.00059987178 0.00062057782 0.00052455045 0.00065448708 -394.76487 0 1178700 -394.76487 -394.76487 1.2003967e-07 1.3356219e-07 -1.5456918e-06 1.7722486e-06 -394.76487 0 1178748 -394.76487 -394.76487 -1.9173163e-08 -5.4485884e-09 -2.7451164e-08 -2.4619737e-08 -394.76487 0 Loop time of 1.28297 on 1 procs for 948 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.762431683 -394.764870389 -394.764870389 Force two-norm initial, final = 0.48367 5.42038e-11 Force max component initial, final = 0.465494 3.3026e-11 Final line search alpha, max atom move = 1 3.3026e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 82.56 Neigh | 0.081625 | 0.081625 | 0.081625 | 0.0 | 6.36 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 2.91 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.08 Other | | 0.1035 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 146 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178748 -394.80737 -394.80737 -174.99083 -31.915153 -49.272747 -443.78459 -394.80737 0 1178800 -394.8104 -394.8104 -60.917283 -17.869358 -84.064327 -80.818163 -394.8104 0 1178900 -394.81054 -394.81054 1.4265689 -3.6224251 5.3073748 2.594757 -394.81054 0 1179000 -394.81054 -394.81054 -0.46455088 -0.88512341 -1.0238549 0.5153257 -394.81054 0 1179100 -394.81054 -394.81054 0.002909609 -0.075411362 0.029004796 0.055135393 -394.81054 0 1179185 -394.81054 -394.81054 0.0025562649 -0.00097971919 0.0093974813 -0.0007489674 -394.81054 0 Loop time of 0.610409 on 1 procs for 437 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.807371878 -394.810537351 -394.810537351 Force two-norm initial, final = 0.555751 1.14382e-05 Force max component initial, final = 0.533932 1.13018e-05 Final line search alpha, max atom move = 1 1.13018e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4949 | 0.4949 | 0.4949 | 0.0 | 81.08 Neigh | 0.048857 | 0.048857 | 0.048857 | 0.0 | 8.00 Comm | 0.017872 | 0.017872 | 0.017872 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.08 Other | | 0.04822 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179185 -394.86515 -394.86515 -181.16572 -7.736581 -60.13665 -475.62392 -394.86515 0 1179200 -394.86804 -394.86804 29.743752 45.408381 -23.908522 67.731398 -394.86804 0 1179300 -394.86872 -394.86872 -2.4374214 -0.81717027 -3.345479 -3.1496149 -394.86872 0 1179400 -394.86874 -394.86874 -1.463427 -1.5435951 -1.8290901 -1.0175958 -394.86874 0 1179500 -394.86874 -394.86874 -0.059228001 -0.13756478 -0.036975862 -0.0031433625 -394.86874 0 1179600 -394.86874 -394.86874 -0.00018996972 -0.0034615686 0.0060546462 -0.0031629867 -394.86874 0 1179700 -394.86874 -394.86874 0.00014940878 -0.0002861628 0.0012399641 -0.00050557492 -394.86874 0 1179800 -394.86874 -394.86874 1.9992101e-05 -1.742467e-06 9.046245e-05 -2.874368e-05 -394.86874 0 1179900 -394.86874 -394.86874 3.9948524e-07 4.1995849e-07 3.6960607e-07 4.0889116e-07 -394.86874 0 1180000 -394.86874 -394.86874 3.0658271e-09 1.6361465e-09 4.2192955e-09 3.3420394e-09 -394.86874 0 1180053 -394.86874 -394.86874 -1.5876026e-09 -1.900878e-09 4.3835538e-09 -7.2454834e-09 -394.86874 0 Loop time of 1.15394 on 1 procs for 868 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.865147276 -394.868742124 -394.868742124 Force two-norm initial, final = 0.59572 1.08308e-11 Force max component initial, final = 0.572026 8.71498e-12 Final line search alpha, max atom move = 1 8.71498e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98246 | 0.98246 | 0.98246 | 0.0 | 85.14 Neigh | 0.041536 | 0.041536 | 0.041536 | 0.0 | 3.60 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 2.75 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.08 Other | | 0.09716 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180053 -394.93461 -394.93461 -168.78956 48.888358 -66.419801 -488.83723 -394.93461 0 1180100 -394.93832 -394.93832 18.977775 11.688985 48.750813 -3.5064742 -394.93832 0 1180200 -394.93848 -394.93848 -9.9617417 -15.799793 -4.0367852 -10.048646 -394.93848 0 1180300 -394.93849 -394.93849 0.61632141 0.59852754 0.66429305 0.58614363 -394.93849 0 1180400 -394.93849 -394.93849 -0.0064636779 0.01807007 -0.0076705635 -0.02979054 -394.93849 0 1180500 -394.93849 -394.93849 -0.0034935473 -0.0034538789 -0.0034976685 -0.0035290944 -394.93849 0 1180543 -394.93849 -394.93849 -0.00016771803 -0.00015222606 -0.00017345148 -0.00017747655 -394.93849 0 Loop time of 0.678628 on 1 procs for 490 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.934609811 -394.938488489 -394.938488489 Force two-norm initial, final = 0.616614 3.96838e-07 Force max component initial, final = 0.587698 2.13404e-07 Final line search alpha, max atom move = 1 2.13404e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55154 | 0.55154 | 0.55154 | 0.0 | 81.27 Neigh | 0.052138 | 0.052138 | 0.052138 | 0.0 | 7.68 Comm | 0.019724 | 0.019724 | 0.019724 | 0.0 | 2.91 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.08 Other | | 0.05457 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 92 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 : 1180543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180543 -395.01336 -395.01336 -142.61641 147.18238 -72.986715 -502.04489 -395.01336 0 1180600 -395.01743 -395.01743 2.9349202 6.3908947 2.4218305 -0.0079646766 -395.01743 0 1180700 -395.01755 -395.01755 0.75948674 0.79173679 1.2288492 0.25787425 -395.01755 0 1180800 -395.01755 -395.01755 -0.087485552 0.34929795 -0.43040034 -0.18135427 -395.01755 0 1180900 -395.01755 -395.01755 1.1709713 0.8870991 1.3269276 1.2988871 -395.01755 0 1181000 -395.01755 -395.01755 -0.17776023 -0.28220914 -0.37614863 0.12507707 -395.01755 0 1181100 -395.01755 -395.01755 -0.040560701 -0.022042832 0.00074123789 -0.10038051 -395.01755 0 1181200 -395.01755 -395.01755 -0.060033459 -0.023487297 -0.099752584 -0.056860497 -395.01755 0 1181300 -395.01755 -395.01755 -0.01304819 -0.022296882 -0.017878647 0.0010309602 -395.01755 0 1181400 -395.01755 -395.01755 -5.1695005e-06 -5.5618266e-06 2.4656814e-06 -1.2412356e-05 -395.01755 0 1181500 -395.01755 -395.01755 -1.9612035e-08 -3.0035641e-08 -1.1317508e-07 8.4374618e-08 -395.01755 0 1181600 -395.01755 -395.01755 -3.0127532e-11 -9.0441413e-10 -5.4767392e-10 1.3617055e-09 -395.01755 0 1181666 -395.01755 -395.01755 5.1958975e-09 3.2672601e-10 2.7640462e-09 1.249692e-08 -395.01755 0 Loop time of 1.42825 on 1 procs for 1123 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013364744 -395.017549618 -395.017549618 Force two-norm initial, final = 0.656396 1.54569e-11 Force max component initial, final = 0.603369 1.50232e-11 Final line search alpha, max atom move = 1 1.50232e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2239 | 1.2239 | 1.2239 | 0.0 | 85.69 Neigh | 0.043746 | 0.043746 | 0.043746 | 0.0 | 3.06 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 2.75 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.08 Other | | 0.1199 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 80 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 : 1181666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181666 -395.09617 -395.09617 -97.886758 203.98164 -58.021718 -439.62019 -395.09617 0 1181700 -395.09894 -395.09894 -28.45051 -22.808827 -28.641767 -33.900936 -395.09894 0 1181800 -395.09912 -395.09912 -3.3658585 0.51210195 -6.4953552 -4.1143223 -395.09912 0 1181900 -395.09912 -395.09912 -0.030377623 -0.091773952 -0.063533105 0.064174188 -395.09912 0 1182000 -395.09912 -395.09912 0.0042792322 0.018780914 -0.0080515121 0.0021082951 -395.09912 0 1182100 -395.09912 -395.09912 0.0002470068 0.0003115348 0.00049722339 -6.7737803e-05 -395.09912 0 1182200 -395.09912 -395.09912 2.9653256e-07 2.8824913e-06 -1.9302306e-06 -6.266304e-08 -395.09912 0 1182300 -395.09912 -395.09912 4.2655713e-09 3.1523705e-09 1.4541703e-08 -4.89736e-09 -395.09912 0 1182360 -395.09912 -395.09912 6.5310552e-08 7.210275e-08 -3.4842351e-08 1.5867126e-07 -395.09912 0 Loop time of 0.960089 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096170491 -395.099124589 -395.099124589 Force two-norm initial, final = 0.605013 2.15272e-10 Force max component initial, final = 0.528194 1.90702e-10 Final line search alpha, max atom move = 1 1.90702e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80686 | 0.80686 | 0.80686 | 0.0 | 84.04 Neigh | 0.044771 | 0.044771 | 0.044771 | 0.0 | 4.66 Comm | 0.027121 | 0.027121 | 0.027121 | 0.0 | 2.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.08 Other | | 0.08043 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 1182360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182360 -395.17326 -395.17326 -120.84507 62.111138 -35.111937 -389.53441 -395.17326 0 1182400 -395.17534 -395.17534 -47.614527 -59.696014 -14.101575 -69.045991 -395.17534 0 1182500 -395.17543 -395.17543 -7.556299 -6.8152113 -7.4008997 -8.4527859 -395.17543 0 1182600 -395.17544 -395.17544 1.336071 2.4430367 0.85366612 0.71151018 -395.17544 0 1182700 -395.17544 -395.17544 0.079368396 0.026795644 0.13688798 0.074421567 -395.17544 0 1182800 -395.17544 -395.17544 0.0015061617 0.0024331933 0.0018398845 0.00024540723 -395.17544 0 1182900 -395.17544 -395.17544 9.4223016e-06 1.2289692e-05 1.1088063e-05 4.8891493e-06 -395.17544 0 1183000 -395.17544 -395.17544 9.4124232e-08 3.0523724e-08 1.2358806e-07 1.2826091e-07 -395.17544 0 1183100 -395.17544 -395.17544 -3.5363846e-09 -1.3475787e-09 -7.5664205e-09 -1.6951546e-09 -395.17544 0 1183112 -395.17544 -395.17544 -7.7359833e-10 -5.3519822e-10 -1.0652724e-09 -7.2032436e-10 -395.17544 0 Loop time of 1.03239 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173262812 -395.175436647 -395.175436647 Force two-norm initial, final = 0.493722 3.2015e-12 Force max component initial, final = 0.467942 1.27947e-12 Final line search alpha, max atom move = 1 1.27947e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87302 | 0.87302 | 0.87302 | 0.0 | 84.56 Neigh | 0.043619 | 0.043619 | 0.043619 | 0.0 | 4.23 Comm | 0.028766 | 0.028766 | 0.028766 | 0.0 | 2.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.08 Other | | 0.08595 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 70 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 : 1183112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183112 -395.24105 -395.24105 -190.65015 -147.83395 -22.758149 -401.35834 -395.24105 0 1183200 -395.24337 -395.24337 -13.040067 -8.9911775 -6.571891 -23.557132 -395.24337 0 1183300 -395.2434 -395.2434 1.2738496 1.2229158 2.3952491 0.20338401 -395.2434 0 1183400 -395.2434 -395.2434 1.3007792 1.98386 2.1142158 -0.19573833 -395.2434 0 1183500 -395.24341 -395.24341 0.25853702 0.25164902 0.26057062 0.26339143 -395.24341 0 1183600 -395.24341 -395.24341 -0.0032918702 -0.0022610637 -0.011897333 0.004282786 -395.24341 0 1183700 -395.24341 -395.24341 -0.00035492801 -2.9694692e-05 -0.00032588486 -0.00070920447 -395.24341 0 1183800 -395.24341 -395.24341 -8.610752e-08 1.8743223e-06 -1.122223e-06 -1.0104219e-06 -395.24341 0 1183898 -395.24341 -395.24341 -4.8822694e-11 -4.2520875e-09 -1.9524068e-08 2.3629687e-08 -395.24341 0 Loop time of 1.06278 on 1 procs for 786 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.241051237 -395.24340681 -395.24340681 Force two-norm initial, final = 0.531906 4.85779e-11 Force max component initial, final = 0.482064 2.83837e-11 Final line search alpha, max atom move = 1 2.83837e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90955 | 0.90955 | 0.90955 | 0.0 | 85.58 Neigh | 0.033968 | 0.033968 | 0.033968 | 0.0 | 3.20 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 2.72 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Other | | 0.08935 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183898 -395.29967 -395.29967 -234.3985 -282.45508 -10.009379 -410.73105 -395.29967 0 1183900 -395.29982 -395.29982 -47.645687 -45.951199 -95.098204 -1.8876573 -395.29982 0 1184000 -395.30227 -395.30227 -1.1264909 0.47786904 -2.5272484 -1.3300933 -395.30227 0 1184100 -395.30227 -395.30227 0.26593033 0.43371058 0.32914836 0.034932068 -395.30227 0 1184200 -395.30227 -395.30227 0.16511313 0.28656786 0.21487138 -0.0060998485 -395.30227 0 1184300 -395.30227 -395.30227 -0.10280866 -0.060188255 -0.08333867 -0.16489907 -395.30227 0 1184400 -395.30227 -395.30227 0.0011253156 -0.0025749441 -0.006178785 0.012129676 -395.30227 0 1184500 -395.30227 -395.30227 0.00015147329 -0.00059619194 0.0008733437 0.0001772681 -395.30227 0 1184600 -395.30227 -395.30227 0.000140754 0.00016918969 0.00014277987 0.00011029244 -395.30227 0 1184700 -395.30227 -395.30227 -4.2536012e-08 8.0962377e-09 -6.0519918e-08 -7.5184354e-08 -395.30227 0 1184755 -395.30227 -395.30227 3.6816261e-09 1.2770828e-08 1.5047799e-09 -3.2307296e-09 -395.30227 0 Loop time of 1.10087 on 1 procs for 857 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 = -395.299667 -395.302273919 -395.302273919 Force two-norm initial, final = 0.613913 1.85075e-11 Force max component initial, final = 0.49319 1.53327e-11 Final line search alpha, max atom move = 1 1.53327e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95548 | 0.95548 | 0.95548 | 0.0 | 86.79 Neigh | 0.021528 | 0.021528 | 0.021528 | 0.0 | 1.96 Comm | 0.029585 | 0.029585 | 0.029585 | 0.0 | 2.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.08 Other | | 0.09317 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 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 : 1184755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184755 -395.34833 -395.34833 -226.59451 -326.23032 8.5717416 -362.12497 -395.34833 0 1184800 -395.35015 -395.35015 -0.18223535 4.6931739 -1.2947385 -3.9451415 -395.35015 0 1184900 -395.35025 -395.35025 3.0150824 5.4217478 3.849634 -0.22613456 -395.35025 0 1185000 -395.35025 -395.35025 -0.12029052 0.11111342 0.30550123 -0.77748621 -395.35025 0 1185062 -395.35025 -395.35025 0.050350505 0.11083129 0.043813772 -0.0035935424 -395.35025 0 Loop time of 0.477197 on 1 procs for 307 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 = -395.348325697 -395.35025039 -395.35025039 Force two-norm initial, final = 0.596457 0.000198405 Force max component initial, final = 0.434678 0.000133032 Final line search alpha, max atom move = 1 0.000133032 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36865 | 0.36865 | 0.36865 | 0.0 | 77.25 Neigh | 0.056895 | 0.056895 | 0.056895 | 0.0 | 11.92 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 3.11 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.08 Other | | 0.03636 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 Neighbor list builds = 95 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 : 1185062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185062 -395.38112 -395.38112 -151.4413 -301.46989 48.791353 -201.64535 -395.38112 0 1185100 -395.38163 -395.38163 5.8644498 11.53787 -2.2410156 8.2964945 -395.38163 0 1185200 -395.38167 -395.38167 0.011768385 -0.10305328 0.28637254 -0.1480141 -395.38167 0 1185300 -395.38167 -395.38167 -1.2204391 -2.1929192 -0.49410105 -0.97429691 -395.38167 0 1185400 -395.38167 -395.38167 0.21097106 0.26253389 0.33746704 0.03291226 -395.38167 0 1185500 -395.38167 -395.38167 0.0037636805 -6.4149124e-05 0.0048412841 0.0065139065 -395.38167 0 1185600 -395.38167 -395.38167 0.002396693 0.0020387856 0.0025874783 0.0025638152 -395.38167 0 1185700 -395.38167 -395.38167 0.00012459098 8.9904395e-05 0.00019103195 9.2836612e-05 -395.38167 0 1185800 -395.38167 -395.38167 7.8737256e-09 1.9967627e-07 -1.6073223e-07 -1.5322857e-08 -395.38167 0 1185900 -395.38167 -395.38167 -1.9668922e-08 -2.7511704e-08 2.3583363e-08 -5.5078425e-08 -395.38167 0 1185968 -395.38167 -395.38167 3.1370442e-09 1.4441634e-08 1.1049247e-08 -1.6079749e-08 -395.38167 0 Loop time of 1.17831 on 1 procs for 906 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 = -395.381123504 -395.381667823 -395.381667823 Force two-norm initial, final = 0.44306 3.00149e-11 Force max component initial, final = 0.361758 1.92941e-11 Final line search alpha, max atom move = 1 1.92941e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 86.99 Neigh | 0.020812 | 0.020812 | 0.020812 | 0.0 | 1.77 Comm | 0.031245 | 0.031245 | 0.031245 | 0.0 | 2.65 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.08 Other | | 0.1 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 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 : 1185968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185968 -395.39226 -395.39226 -17.24378 -157.37209 95.604881 10.035872 -395.39226 0 1186000 -395.39236 -395.39236 -0.12752013 0.59666042 -1.2043347 0.22511391 -395.39236 0 1186100 -395.39236 -395.39236 -0.012079336 -0.99730397 -1.2747138 2.2357798 -395.39236 0 1186200 -395.39236 -395.39236 0.085598428 -0.13473673 0.15829081 0.2332412 -395.39236 0 1186300 -395.39236 -395.39236 0.064875073 -0.10593259 0.073297243 0.22726057 -395.39236 0 1186400 -395.39236 -395.39236 0.019256535 0.017712464 0.022215518 0.017841623 -395.39236 0 1186500 -395.39236 -395.39236 2.1069038e-05 1.6127149e-05 3.3316177e-05 1.3763786e-05 -395.39236 0 1186585 -395.39236 -395.39236 1.0945148e-06 -9.9173286e-08 1.526323e-06 1.8563948e-06 -395.39236 0 Loop time of 0.811066 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392260846 -395.392364742 -395.392364742 Force two-norm initial, final = 0.222941 2.91638e-09 Force max component initial, final = 0.188807 2.22709e-09 Final line search alpha, max atom move = 1 2.22709e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70728 | 0.70728 | 0.70728 | 0.0 | 87.20 Neigh | 0.010498 | 0.010498 | 0.010498 | 0.0 | 1.29 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 2.68 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.07066 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 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 : 1186585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186585 -395.38169 -395.38169 106.51016 7.6744774 136.47268 175.38333 -395.38169 0 1186600 -395.38211 -395.38211 3.4534985 -1.9958444 7.8004889 4.5558511 -395.38211 0 1186700 -395.38216 -395.38216 8.7335584 13.044327 7.2203606 5.9359873 -395.38216 0 1186800 -395.38216 -395.38216 1.5433998 0.20841224 2.7959601 1.6258271 -395.38216 0 1186900 -395.38216 -395.38216 0.27297138 -0.00032141545 0.43927255 0.37996299 -395.38216 0 1187000 -395.38216 -395.38216 -0.0016134792 0.10698252 -0.072453293 -0.03936966 -395.38216 0 1187100 -395.38216 -395.38216 0.00037811514 0.0003849352 -0.00034991454 0.0010993248 -395.38216 0 1187200 -395.38216 -395.38216 9.7332216e-05 0.00083598718 0.00034904367 -0.00089303419 -395.38216 0 1187300 -395.38216 -395.38216 2.2414346e-07 1.7925389e-06 -5.4903544e-07 -5.7107309e-07 -395.38216 0 1187400 -395.38216 -395.38216 7.1380824e-07 3.3014951e-08 5.4811397e-07 1.5602958e-06 -395.38216 0 1187500 -395.38216 -395.38216 2.9799248e-09 -1.2015969e-09 9.3942512e-10 9.2019463e-09 -395.38216 0 1187568 -395.38216 -395.38216 2.4149891e-09 -5.9031207e-10 1.2571864e-09 6.5780929e-09 -395.38216 0 Loop time of 1.27232 on 1 procs for 983 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.381691067 -395.382164487 -395.382164487 Force two-norm initial, final = 0.275884 9.74409e-12 Force max component initial, final = 0.210411 7.89188e-12 Final line search alpha, max atom move = 1 7.89188e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 86.86 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 1.53 Comm | 0.034641 | 0.034641 | 0.034641 | 0.0 | 2.72 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.09 Other | | 0.1117 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187568 -395.35101 -395.35101 161.53051 80.787168 149.16913 254.63523 -395.35101 0 1187600 -395.35173 -395.35173 3.6521046 32.197357 2.296035 -23.537078 -395.35173 0 1187700 -395.35177 -395.35177 0.048259567 -0.0072087847 0.6310131 -0.47902562 -395.35177 0 1187800 -395.35177 -395.35177 0.32400278 0.6743906 -0.33506283 0.63268059 -395.35177 0 1187900 -395.35177 -395.35177 0.63338174 1.291377 0.22584537 0.38292287 -395.35177 0 1188000 -395.35177 -395.35177 0.085999886 0.23106186 0.02300958 0.0039282211 -395.35177 0 1188100 -395.35177 -395.35177 0.0054042882 0.0074842166 0.006416388 0.0023122599 -395.35177 0 1188200 -395.35177 -395.35177 3.0279168e-05 3.1543709e-05 2.2469403e-05 3.6824393e-05 -395.35177 0 1188300 -395.35177 -395.35177 -8.1274497e-06 -1.0370564e-05 -5.9612853e-06 -8.0504997e-06 -395.35177 0 1188348 -395.35177 -395.35177 -2.9303738e-10 -4.4869179e-09 -5.2503432e-09 8.8581491e-09 -395.35177 0 Loop time of 0.996201 on 1 procs for 780 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 = -395.351007444 -395.351767303 -395.351767303 Force two-norm initial, final = 0.377329 2.82928e-11 Force max component initial, final = 0.305526 1.06288e-11 Final line search alpha, max atom move = 1 1.06288e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85907 | 0.85907 | 0.85907 | 0.0 | 86.23 Neigh | 0.024048 | 0.024048 | 0.024048 | 0.0 | 2.41 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 2.77 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.08 Other | | 0.08443 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188348 -395.30331 -395.30331 189.96192 108.99267 141.67192 319.22116 -395.30331 0 1188400 -395.30437 -395.30437 -4.1648664 7.3280517 -19.882752 0.060101356 -395.30437 0 1188500 -395.30441 -395.30441 -0.38217782 -1.308627 0.91924077 -0.75714724 -395.30441 0 1188600 -395.30441 -395.30441 -0.44161296 -1.2846045 -0.59315409 0.5529197 -395.30441 0 1188700 -395.30441 -395.30441 -0.012562823 -0.049527979 -0.013184169 0.025023678 -395.30441 0 1188800 -395.30441 -395.30441 -0.0021972103 0.012929794 0.11575565 -0.13527707 -395.30441 0 1188900 -395.30441 -395.30441 -0.0023927116 -0.0019131073 -0.0021187752 -0.0031462522 -395.30441 0 1189000 -395.30441 -395.30441 -0.00011769326 -0.00015299035 1.6981727e-05 -0.00021707116 -395.30441 0 1189100 -395.30441 -395.30441 5.5318813e-10 1.611589e-06 2.1746106e-06 -3.78454e-06 -395.30441 0 1189182 -395.30441 -395.30441 7.9348596e-09 1.932139e-09 9.8912358e-09 1.1981204e-08 -395.30441 0 Loop time of 1.14078 on 1 procs for 834 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 = -395.303306358 -395.30440728 -395.30440728 Force two-norm initial, final = 0.45023 2.36729e-11 Force max component initial, final = 0.383088 1.43784e-11 Final line search alpha, max atom move = 1 1.43784e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95843 | 0.95843 | 0.95843 | 0.0 | 84.01 Neigh | 0.052286 | 0.052286 | 0.052286 | 0.0 | 4.58 Comm | 0.032987 | 0.032987 | 0.032987 | 0.0 | 2.89 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.08 Other | | 0.09596 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23927 ave 23927 max 23927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23927 Ave neighs/atom = 206.267 Neighbor list builds = 82 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 : 1189182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189182 -395.24705 -395.24705 228.09428 152.13242 123.89356 408.25686 -395.24705 0 1189200 -395.24871 -395.24871 6.9878417 -14.65762 24.611072 11.010073 -395.24871 0 1189300 -395.24894 -395.24894 -2.5769 -2.2151465 -2.5265593 -2.9889943 -395.24894 0 1189400 -395.24895 -395.24895 0.0016143154 -0.019927085 0.027031617 -0.0022615862 -395.24895 0 1189500 -395.24895 -395.24895 0.058021785 0.0209096 0.1012565 0.051899251 -395.24895 0 1189600 -395.24895 -395.24895 -0.0031089863 -0.0021768933 -0.0025047369 -0.0046453287 -395.24895 0 1189700 -395.24895 -395.24895 -1.4644314e-06 -0.00018592232 0.00010071583 8.081319e-05 -395.24895 0 1189791 -395.24895 -395.24895 1.1554936e-06 1.6735067e-06 1.4414047e-06 3.5156953e-07 -395.24895 0 Loop time of 0.822971 on 1 procs for 609 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 = -395.247048174 -395.24894655 -395.24894655 Force two-norm initial, final = 0.55787 4.62659e-09 Force max component initial, final = 0.490045 2.00919e-09 Final line search alpha, max atom move = 1 2.00919e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69231 | 0.69231 | 0.69231 | 0.0 | 84.12 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 4.52 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 2.84 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.08 Other | | 0.0693 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 66 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 : 1189791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189791 -395.19322 -395.19322 198.65897 128.23381 94.298803 373.44431 -395.19322 0 1189800 -395.19432 -395.19432 -27.570816 -16.651434 -8.6277469 -57.433267 -395.19432 0 1189900 -395.19476 -395.19476 0.72439459 1.9132528 -3.0985053 3.3584362 -395.19476 0 1190000 -395.19476 -395.19476 -0.43339676 -0.22083021 -0.68923323 -0.39012685 -395.19476 0 1190100 -395.19476 -395.19476 -0.10509971 -0.078549392 0.031654605 -0.26840434 -395.19476 0 1190200 -395.19476 -395.19476 -0.079764366 -0.082544027 0.12991219 -0.28666126 -395.19476 0 1190300 -395.19476 -395.19476 0.033448026 0.043541264 0.028040444 0.028762371 -395.19476 0 1190400 -395.19476 -395.19476 2.2266494e-05 6.4761733e-06 0.00012233513 -6.2011818e-05 -395.19476 0 1190500 -395.19476 -395.19476 -3.3655267e-07 1.9036554e-07 1.121835e-07 -1.3122071e-06 -395.19476 0 1190600 -395.19476 -395.19476 1.3735281e-08 1.3498091e-08 1.6391773e-08 1.1315979e-08 -395.19476 0 1190618 -395.19476 -395.19476 7.6659496e-09 7.5766654e-09 7.0608784e-09 8.3603049e-09 -395.19476 0 Loop time of 1.08424 on 1 procs for 827 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 = -395.193217407 -395.194761622 -395.194761622 Force two-norm initial, final = 0.500025 2.06209e-11 Force max component initial, final = 0.448387 1.00378e-11 Final line search alpha, max atom move = 1 1.00378e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92168 | 0.92168 | 0.92168 | 0.0 | 85.01 Neigh | 0.039578 | 0.039578 | 0.039578 | 0.0 | 3.65 Comm | 0.030336 | 0.030336 | 0.030336 | 0.0 | 2.80 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.08 Other | | 0.09156 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 66 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 : 1190618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190618 -395.14376 -395.14376 122.04755 45.996893 62.213219 257.93255 -395.14376 0 1190700 -395.1444 -395.1444 3.5222249 7.7592376 4.9637629 -2.1563258 -395.1444 0 1190800 -395.14441 -395.14441 -0.33210731 -0.40758025 -0.66015632 0.071414644 -395.14441 0 1190900 -395.14441 -395.14441 -0.230863 -0.78117418 0.15432672 -0.065741551 -395.14441 0 1191000 -395.14441 -395.14441 0.017410211 0.097738364 -0.15629408 0.11078635 -395.14441 0 1191100 -395.14441 -395.14441 -0.00064620842 -0.0069027699 0.0027478414 0.0022163033 -395.14441 0 1191200 -395.14441 -395.14441 -9.2184132e-06 -3.2073805e-05 -2.7033512e-06 7.1219166e-06 -395.14441 0 1191300 -395.14441 -395.14441 5.4119683e-08 1.0152438e-06 2.9800457e-07 -1.1508893e-06 -395.14441 0 1191400 -395.14441 -395.14441 -8.0707329e-08 -8.0036721e-08 -6.9013716e-08 -9.307155e-08 -395.14441 0 1191500 -395.14441 -395.14441 3.0729359e-10 9.2632278e-10 -3.746585e-12 -6.954217e-13 -395.14441 0 1191582 -395.14441 -395.14441 -3.2643673e-10 -2.6836459e-10 3.7876902e-10 -1.0897146e-09 -395.14441 0 Loop time of 1.30224 on 1 procs for 964 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 = -395.143756459 -395.144413249 -395.144413249 Force two-norm initial, final = 0.33074 1.55853e-12 Force max component initial, final = 0.309773 1.30867e-12 Final line search alpha, max atom move = 1 1.30867e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 84.94 Neigh | 0.048805 | 0.048805 | 0.048805 | 0.0 | 3.75 Comm | 0.036163 | 0.036163 | 0.036163 | 0.0 | 2.78 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.09 Other | | 0.1098 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 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 : 1191582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191582 -395.1007 -395.1007 81.339025 6.732386 40.550332 196.73436 -395.1007 0 1191600 -395.10097 -395.10097 -22.574365 -21.330614 -30.614551 -15.777929 -395.10097 0 1191700 -395.10102 -395.10102 1.9453932 1.9325634 2.1361293 1.7674867 -395.10102 0 1191800 -395.10103 -395.10103 -0.10715426 -0.22967759 -0.10470583 0.012920628 -395.10103 0 1191900 -395.10103 -395.10103 0.0071278188 0.0026677166 -0.0080068275 0.026722567 -395.10103 0 1192000 -395.10103 -395.10103 -5.5969948e-09 -1.0908238e-05 2.2342805e-05 -1.1451358e-05 -395.10103 0 1192100 -395.10103 -395.10103 5.1345094e-08 -5.2655296e-08 -3.5404752e-08 2.4209533e-07 -395.10103 0 1192200 -395.10103 -395.10103 6.5332328e-10 7.7138478e-10 1.2836275e-09 -9.5042432e-11 -395.10103 0 1192256 -395.10103 -395.10103 -3.3034451e-09 -1.2279963e-09 -2.0868052e-09 -6.5955338e-09 -395.10103 0 Loop time of 0.84491 on 1 procs for 674 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100696891 -395.101027434 -395.101027434 Force two-norm initial, final = 0.245539 8.64967e-12 Force max component initial, final = 0.236313 7.92186e-12 Final line search alpha, max atom move = 1 7.92186e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 86.00 Neigh | 0.022776 | 0.022776 | 0.022776 | 0.0 | 2.70 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.74 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.07136 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 42 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 : 1192256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192256 -395.06816 -395.06816 62.896972 -1.4618754 28.431141 161.72165 -395.06816 0 1192300 -395.06833 -395.06833 0.2909266 3.6012805 4.1720533 -6.900554 -395.06833 0 1192400 -395.06834 -395.06834 -0.013870973 -0.0035077003 -0.014545547 -0.023559672 -395.06834 0 1192500 -395.06834 -395.06834 -0.10874429 -0.24058327 -0.15578127 0.070131673 -395.06834 0 1192600 -395.06834 -395.06834 -0.060735464 -0.082058431 -0.073571198 -0.026576763 -395.06834 0 1192700 -395.06834 -395.06834 0.00047475309 0.00052003971 0.0013854094 -0.00048118981 -395.06834 0 1192800 -395.06834 -395.06834 0.00016713623 0.00022792468 -2.6968205e-05 0.00030045221 -395.06834 0 1192900 -395.06834 -395.06834 -4.7024302e-07 -2.9930164e-06 -2.0974133e-07 1.7920287e-06 -395.06834 0 1193000 -395.06834 -395.06834 3.1266009e-09 3.3724616e-08 -2.4889021e-08 5.4420839e-10 -395.06834 0 1193100 -395.06834 -395.06834 -1.6497266e-08 -2.1677099e-09 -2.1799977e-08 -2.5524111e-08 -395.06834 0 1193200 -395.06834 -395.06834 -2.759344e-09 -5.3633017e-09 -3.7807884e-09 8.6605813e-10 -395.06834 0 1193203 -395.06834 -395.06834 2.0764325e-10 2.1422934e-10 3.4529534e-10 6.3405086e-11 -395.06834 0 Loop time of 1.22032 on 1 procs for 947 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 = -395.068157313 -395.068344229 -395.068344229 Force two-norm initial, final = 0.1994 8.76482e-13 Force max component initial, final = 0.194278 4.14862e-13 Final line search alpha, max atom move = 1 4.14862e-13 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 86.91 Neigh | 0.01822 | 0.01822 | 0.01822 | 0.0 | 1.49 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 2.68 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.08 Other | | 0.1076 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193203 -395.04894 -395.04894 44.452422 -2.993529 9.9831187 126.36768 -395.04894 0 1193300 -395.04903 -395.04903 -0.31088714 3.5768529 -4.833653 0.32413869 -395.04903 0 1193400 -395.04904 -395.04904 -0.020918977 -0.0045124067 0.028156305 -0.086400831 -395.04904 0 1193500 -395.04904 -395.04904 -0.021851452 0.058521416 -0.032110675 -0.091965096 -395.04904 0 1193600 -395.04904 -395.04904 -0.00013332687 -0.00037219687 -0.0002472891 0.00021950535 -395.04904 0 1193654 -395.04904 -395.04904 -6.8981166e-07 -1.5719152e-06 3.727872e-06 -4.2253918e-06 -395.04904 0 Loop time of 0.595407 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.048944392 -395.049035154 -395.049035154 Force two-norm initial, final = 0.153168 1.53095e-08 Force max component initial, final = 0.151821 5.0761e-09 Final line search alpha, max atom move = 1 5.0761e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51306 | 0.51306 | 0.51306 | 0.0 | 86.17 Neigh | 0.014393 | 0.014393 | 0.014393 | 0.0 | 2.42 Comm | 0.016415 | 0.016415 | 0.016415 | 0.0 | 2.76 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.05093 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193654 -395.04421 -395.04421 24.274655 -4.698467 -5.6967062 83.219137 -395.04421 0 1193700 -395.04425 -395.04425 -1.5040006 -1.0845735 -2.319097 -1.1083314 -395.04425 0 1193800 -395.04426 -395.04426 0.087523513 0.063271558 0.11153238 0.087766603 -395.04426 0 1193900 -395.04426 -395.04426 -0.0075056565 -0.0059965826 -0.0049053262 -0.011615061 -395.04426 0 1194000 -395.04426 -395.04426 0.00059899423 -0.00091814398 0.0023997677 0.00031535895 -395.04426 0 1194033 -395.04426 -395.04426 -3.0886181e-06 -1.230685e-06 -3.0625506e-06 -4.9726187e-06 -395.04426 0 Loop time of 0.499584 on 1 procs for 379 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 = -395.044213578 -395.044256642 -395.044256642 Force two-norm initial, final = 0.101521 6.02315e-08 Force max component initial, final = 0.0999878 1.4535e-08 Final line search alpha, max atom move = 1 1.4535e-08 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42966 | 0.42966 | 0.42966 | 0.0 | 86.00 Neigh | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.67 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 2.75 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.08 Other | | 0.04234 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 22 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 : 1194033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194033 -395.05322 -395.05322 -7.8790614 -22.000077 -20.26094 18.623833 -395.05322 0 1194100 -395.05329 -395.05329 -0.94015452 -2.1157123 -0.30332275 -0.40142854 -395.05329 0 1194200 -395.05329 -395.05329 0.022580753 0.01244284 0.019346635 0.035952784 -395.05329 0 1194300 -395.05329 -395.05329 0.00072252052 0.00098818141 0.00062001204 0.00055936811 -395.05329 0 1194400 -395.05329 -395.05329 -9.9010215e-05 -9.7423732e-05 -0.00010144233 -9.8164588e-05 -395.05329 0 1194447 -395.05329 -395.05329 9.5760992e-08 7.0602164e-08 1.2021408e-07 9.6466731e-08 -395.05329 0 Loop time of 0.528602 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.053217122 -395.053293535 -395.053293535 Force two-norm initial, final = 0.0518979 9.86917e-10 Force max component initial, final = 0.026434 2.49047e-10 Final line search alpha, max atom move = 1 2.49047e-10 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45971 | 0.45971 | 0.45971 | 0.0 | 86.97 Neigh | 0.0082505 | 0.0082505 | 0.0082505 | 0.0 | 1.56 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 2.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.09 Other | | 0.0458 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 14 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 : 1194447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194447 -395.07321 -395.07321 -67.88653 -72.674199 -50.469791 -80.5156 -395.07321 0 1194500 -395.07352 -395.07352 0.21144732 -0.25205425 -0.12970491 1.0161011 -395.07352 0 1194600 -395.07354 -395.07354 -0.70595992 -0.074070018 -1.4760827 -0.56772703 -395.07354 0 1194700 -395.07354 -395.07354 -0.34968792 -0.21854611 -0.055658678 -0.77485897 -395.07354 0 1194800 -395.07354 -395.07354 2.4582159 3.7502899 3.7570778 -0.13271994 -395.07354 0 1194900 -395.07354 -395.07354 0.31614868 0.49270879 0.16660198 0.28913528 -395.07354 0 1195000 -395.07354 -395.07354 0.052428247 0.061918866 0.13415686 -0.038790982 -395.07354 0 1195100 -395.07354 -395.07354 0.0066287666 0.0012501471 -0.14322807 0.16186423 -395.07354 0 1195200 -395.07354 -395.07354 0.019017398 0.12563478 0.0086236065 -0.077206189 -395.07354 0 1195300 -395.07354 -395.07354 9.4355718e-06 -0.00034682198 0.00015474629 0.0002203824 -395.07354 0 1195400 -395.07354 -395.07354 -1.6660937e-06 1.0825446e-06 -2.3033003e-06 -3.7775254e-06 -395.07354 0 1195500 -395.07354 -395.07354 -1.4172881e-08 -2.3798113e-08 -2.9935663e-08 1.1215132e-08 -395.07354 0 1195600 -395.07354 -395.07354 2.8212518e-09 3.017613e-09 4.4700051e-09 9.7613739e-10 -395.07354 0 1195689 -395.07354 -395.07354 -6.6090384e-10 -6.3354049e-10 -6.2542691e-10 -7.2374411e-10 -395.07354 0 Loop time of 1.59207 on 1 procs for 1242 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073205758 -395.07353675 -395.07353675 Force two-norm initial, final = 0.154049 1.55892e-12 Force max component initial, final = 0.0967407 8.69535e-13 Final line search alpha, max atom move = 1 8.69535e-13 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 87.57 Neigh | 0.01563 | 0.01563 | 0.01563 | 0.0 | 0.98 Comm | 0.042454 | 0.042454 | 0.042454 | 0.0 | 2.67 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.09 Other | | 0.1381 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 31 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 : 1195689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195689 -395.10119 -395.10119 -153.82419 -151.86544 -91.387883 -218.21926 -395.10119 0 1195700 -395.10214 -395.10214 42.167231 103.5785 -25.440739 48.36393 -395.10214 0 1195800 -395.10236 -395.10236 -0.85188193 -1.3947749 -0.32265546 -0.83821539 -395.10236 0 1195900 -395.10237 -395.10237 -0.46691483 -0.66099513 0.95045388 -1.6902033 -395.10237 0 1196000 -395.10237 -395.10237 -0.098632459 -0.045282847 -0.12415949 -0.12645504 -395.10237 0 1196100 -395.10237 -395.10237 0.001695374 0.0016421551 0.0019787757 0.0014651912 -395.10237 0 1196200 -395.10237 -395.10237 -1.2675042e-05 -8.1638298e-06 -1.472626e-05 -1.5135035e-05 -395.10237 0 1196300 -395.10237 -395.10237 1.5133801e-07 7.8618376e-08 1.5970084e-07 2.1569482e-07 -395.10237 0 1196400 -395.10237 -395.10237 -8.3480855e-10 -5.3552381e-09 -4.6304362e-09 7.4812486e-09 -395.10237 0 1196491 -395.10237 -395.10237 -1.3313481e-09 -4.1771827e-10 -7.6235594e-10 -2.81397e-09 -395.10237 0 Loop time of 1.03835 on 1 procs for 802 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101188847 -395.102367273 -395.102367273 Force two-norm initial, final = 0.350677 3.96446e-12 Force max component initial, final = 0.262162 3.38039e-12 Final line search alpha, max atom move = 1 3.38039e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88766 | 0.88766 | 0.88766 | 0.0 | 85.49 Neigh | 0.033531 | 0.033531 | 0.033531 | 0.0 | 3.23 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 2.78 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.08 Other | | 0.08719 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196491 -395.13602 -395.13602 -212.12305 -188.21027 -130.58524 -317.57364 -395.13602 0 1196500 -395.13742 -395.13742 187.46129 74.981206 183.49699 303.90567 -395.13742 0 1196600 -395.13784 -395.13784 6.5122228 14.604123 -3.7833449 8.7158906 -395.13784 0 1196700 -395.13786 -395.13786 -0.60557034 -0.50863739 -0.96325356 -0.34482008 -395.13786 0 1196800 -395.13786 -395.13786 -0.33793988 -0.10258808 -0.37770847 -0.5335231 -395.13786 0 1196900 -395.13786 -395.13786 -0.12220914 0.14252305 -0.19229622 -0.31685424 -395.13786 0 1197000 -395.13786 -395.13786 -0.074685225 -0.10443275 -0.044435129 -0.0751878 -395.13786 0 1197100 -395.13786 -395.13786 -0.012032183 0.0058727043 -0.038463217 -0.003506037 -395.13786 0 1197200 -395.13786 -395.13786 0.092803176 0.058902454 0.11296818 0.10653889 -395.13786 0 1197300 -395.13786 -395.13786 0.0023344556 0.0027103947 0.0013703167 0.0029226556 -395.13786 0 1197400 -395.13786 -395.13786 3.1614718e-05 -0.00023694081 0.00011885751 0.00021292745 -395.13786 0 1197500 -395.13786 -395.13786 4.7869985e-06 1.5462851e-05 -2.0475668e-06 9.4571073e-07 -395.13786 0 1197600 -395.13786 -395.13786 1.2464662e-08 5.0323661e-08 -2.1690279e-08 8.7606049e-09 -395.13786 0 1197700 -395.13786 -395.13786 -3.7974017e-10 -2.4497666e-09 5.8771195e-10 7.2283416e-10 -395.13786 0 1197800 -395.13786 -395.13786 1.5146539e-09 -1.1020976e-10 1.4291022e-09 3.2250694e-09 -395.13786 0 1197821 -395.13786 -395.13786 -2.3279889e-09 -3.5729746e-09 -2.2634684e-09 -1.1475236e-09 -395.13786 0 Loop time of 1.71378 on 1 procs for 1330 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136019194 -395.137862074 -395.137862074 Force two-norm initial, final = 0.485495 5.37516e-12 Force max component initial, final = 0.38142 4.29042e-12 Final line search alpha, max atom move = 1 4.29042e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 86.98 Neigh | 0.026231 | 0.026231 | 0.026231 | 0.0 | 1.53 Comm | 0.047521 | 0.047521 | 0.047521 | 0.0 | 2.77 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.09 Other | | 0.1474 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1197821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197821 -395.17024 -395.17024 -174.14505 -114.82783 -155.33439 -252.27294 -395.17024 0 1197900 -395.17124 -395.17124 -7.3456652 -13.637749 -0.59979624 -7.7994502 -395.17124 0 1198000 -395.17124 -395.17124 0.74808774 0.26001983 2.053369 -0.06912563 -395.17124 0 1198100 -395.17124 -395.17124 0.59827624 1.4206045 0.16095632 0.21326791 -395.17124 0 1198200 -395.17124 -395.17124 0.035110576 0.16493089 0.074925203 -0.13452437 -395.17124 0 1198265 -395.17124 -395.17124 -0.033331266 -0.062796236 0.068694864 -0.10589243 -395.17124 0 Loop time of 0.605568 on 1 procs for 444 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 = -395.170241461 -395.171244795 -395.171244795 Force two-norm initial, final = 0.392714 0.000180661 Force max component initial, final = 0.302891 0.000127131 Final line search alpha, max atom move = 1 0.000127131 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5017 | 0.5017 | 0.5017 | 0.0 | 82.85 Neigh | 0.034435 | 0.034435 | 0.034435 | 0.0 | 5.69 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 2.92 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.08 Other | | 0.05116 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198265 -395.19306 -395.19306 -138.64648 -53.331308 -163.15824 -199.44988 -395.19306 0 1198300 -395.19363 -395.19363 -5.2044501 -6.2816698 -2.5468474 -6.784833 -395.19363 0 1198400 -395.19368 -395.19368 2.2052817 2.2487828 2.1499338 2.2171285 -395.19368 0 1198500 -395.19368 -395.19368 0.20535891 0.22379663 0.18731422 0.20496589 -395.19368 0 1198600 -395.19368 -395.19368 0.0087086969 0.008033408 0.016876979 0.0012157033 -395.19368 0 1198700 -395.19368 -395.19368 -8.3933704e-06 -7.9871748e-06 -6.9443148e-06 -1.0248621e-05 -395.19368 0 1198795 -395.19368 -395.19368 -1.3417278e-08 -2.9538882e-08 -1.3739411e-08 3.0264598e-09 -395.19368 0 Loop time of 0.682548 on 1 procs for 530 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193064644 -395.193679373 -395.193679373 Force two-norm initial, final = 0.32388 3.97176e-11 Force max component initial, final = 0.23941 3.54477e-11 Final line search alpha, max atom move = 1 3.54477e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57387 | 0.57387 | 0.57387 | 0.0 | 84.08 Neigh | 0.031097 | 0.031097 | 0.031097 | 0.0 | 4.56 Comm | 0.019676 | 0.019676 | 0.019676 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.08 Other | | 0.05724 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 58 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 : 1198795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198795 -395.20172 -395.20172 -80.580976 42.447864 -143.68022 -140.51057 -395.20172 0 1198800 -395.20184 -395.20184 96.270958 245.44274 75.892354 -32.522215 -395.20184 0 1198900 -395.20206 -395.20206 8.6113959 19.023031 5.3013152 1.5098411 -395.20206 0 1199000 -395.20206 -395.20206 -0.89165962 -1.4531793 -0.70956468 -0.51223489 -395.20206 0 1199100 -395.20206 -395.20206 -0.0083071842 -0.025639296 -0.0030007124 0.0037184554 -395.20206 0 1199200 -395.20206 -395.20206 -0.00016601402 -0.0010212727 5.8917061e-05 0.00046431354 -395.20206 0 1199207 -395.20206 -395.20206 0.0045564738 0.0075407828 0.002018833 0.0041098057 -395.20206 0 Loop time of 0.561383 on 1 procs for 412 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 = -395.201722807 -395.202064289 -395.202064289 Force two-norm initial, final = 0.251556 1.0611e-05 Force max component initial, final = 0.172433 9.0472e-06 Final line search alpha, max atom move = 1 9.0472e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45734 | 0.45734 | 0.45734 | 0.0 | 81.47 Neigh | 0.04037 | 0.04037 | 0.04037 | 0.0 | 7.19 Comm | 0.016588 | 0.016588 | 0.016588 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.08 Other | | 0.04652 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 72 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 : 1199207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199207 -395.19573 -395.19573 29.924792 205.63779 -105.25638 -10.607034 -395.19573 0 1199300 -395.19582 -395.19582 0.14572329 -0.63810225 0.20332726 0.87194486 -395.19582 0 1199400 -395.19582 -395.19582 0.038802354 0.014083258 0.4896274 -0.3873036 -395.19582 0 1199500 -395.19582 -395.19582 0.012603644 0.2489993 -0.074409585 -0.13677879 -395.19582 0 1199600 -395.19582 -395.19582 -0.14392747 -0.48428035 -0.01889971 0.071397668 -395.19582 0 1199700 -395.19582 -395.19582 -0.032699105 -0.018308176 -0.095363792 0.015574653 -395.19582 0 1199800 -395.19582 -395.19582 -0.060780682 -0.026771169 -0.057333919 -0.098236958 -395.19582 0 1199900 -395.19582 -395.19582 -0.014384417 -0.013951542 0.015139807 -0.044341516 -395.19582 0 1200000 -395.19582 -395.19582 -0.0012249603 -0.0010927557 -0.0012879896 -0.0012941357 -395.19582 0 Loop time of 0.960436 on 1 procs for 793 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 = -395.195731725 -395.19582256 -395.19582256 Force two-norm initial, final = 0.27802 2.62212e-06 Force max component initial, final = 0.246758 1.55305e-06 Final line search alpha, max atom move = 1 1.55305e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8478 | 0.8478 | 0.8478 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 2.67 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.12 Other | | 0.08569 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200000 -395.17447 -395.17447 145.93324 332.93377 -65.32845 170.19441 -395.17447 0 1200100 -395.17513 -395.17513 -7.0665337 1.3956491 -8.3646511 -14.230599 -395.17513 0 1200200 -395.17513 -395.17513 0.55959995 0.43680906 0.83722887 0.40476191 -395.17513 0 1200300 -395.17514 -395.17514 0.17922095 0.2276245 0.090802771 0.21923557 -395.17514 0 1200400 -395.17514 -395.17514 -0.13699909 -0.22314372 0.24506936 -0.43292289 -395.17514 0 1200500 -395.17514 -395.17514 0.005165315 0.020986189 0.01091659 -0.016406835 -395.17514 0 1200600 -395.17514 -395.17514 0.0040875466 -0.0065321515 0.018437313 0.00035747878 -395.17514 0 1200700 -395.17514 -395.17514 -0.018168728 -0.027759302 -0.022726157 -0.0040207246 -395.17514 0 1200800 -395.17514 -395.17514 -0.00087260194 -0.00082725637 -0.0008468318 -0.00094371765 -395.17514 0 1200900 -395.17514 -395.17514 -2.0344489e-06 1.5017986e-06 8.9041804e-06 -1.6509326e-05 -395.17514 0 1200966 -395.17514 -395.17514 2.4035937e-08 4.6383286e-08 5.5496122e-08 -2.9771597e-08 -395.17514 0 Loop time of 1.22232 on 1 procs for 966 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 = -395.174472891 -395.175135731 -395.175135731 Force two-norm initial, final = 0.460078 1.75854e-10 Force max component initial, final = 0.399523 6.66286e-11 Final line search alpha, max atom move = 1 6.66286e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 85.58 Neigh | 0.036387 | 0.036387 | 0.036387 | 0.0 | 2.98 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 2.78 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.08 Other | | 0.1047 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200966 -395.14184 -395.14184 210.66649 348.37349 -28.765375 312.39135 -395.14184 0 1201000 -395.14364 -395.14364 -64.726702 -96.38104 -43.802195 -53.99687 -395.14364 0 1201100 -395.14375 -395.14375 -2.4645462 -2.7670928 -3.15593 -1.4706158 -395.14375 0 1201200 -395.14375 -395.14375 0.099088641 0.042043224 0.29797313 -0.042750431 -395.14375 0 1201300 -395.14375 -395.14375 0.17589451 0.29631678 0.42840341 -0.19703667 -395.14375 0 1201400 -395.14375 -395.14375 -0.005704192 0.029128886 0.0081758696 -0.054417332 -395.14375 0 1201500 -395.14375 -395.14375 -0.00668047 -0.00679672 -0.0066120137 -0.0066326764 -395.14375 0 1201600 -395.14375 -395.14375 -5.8355784e-05 -6.0651802e-05 -0.00011043001 -3.9855439e-06 -395.14375 0 1201700 -395.14375 -395.14375 9.1021997e-07 -7.4855372e-07 1.3353597e-06 2.143854e-06 -395.14375 0 1201800 -395.14375 -395.14375 7.7640005e-10 2.0741918e-09 9.5158357e-09 -9.2608273e-09 -395.14375 0 1201860 -395.14375 -395.14375 2.126438e-09 4.4473643e-09 -2.827349e-09 4.7592986e-09 -395.14375 0 Loop time of 1.13034 on 1 procs for 894 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 = -395.141843496 -395.143753205 -395.143753205 Force two-norm initial, final = 0.574661 1.24528e-11 Force max component initial, final = 0.418149 5.71305e-12 Final line search alpha, max atom move = 1 5.71305e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96078 | 0.96078 | 0.96078 | 0.0 | 85.00 Neigh | 0.038898 | 0.038898 | 0.038898 | 0.0 | 3.44 Comm | 0.032797 | 0.032797 | 0.032797 | 0.0 | 2.90 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.09 Other | | 0.09661 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 70 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 : 1201860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201860 -395.10276 -395.10276 210.44687 294.0418 -7.5388204 344.83763 -395.10276 0 1201900 -395.1049 -395.1049 -62.994237 -56.637252 -79.200693 -53.144767 -395.1049 0 1202000 -395.10502 -395.10502 -1.3738895 -4.0277496 1.885009 -1.9789278 -395.10502 0 1202100 -395.10502 -395.10502 0.85839925 2.8777719 -1.4890166 1.1864425 -395.10502 0 1202200 -395.10502 -395.10502 -0.0023363416 -0.0022660565 0.0013575369 -0.0061005054 -395.10502 0 1202300 -395.10502 -395.10502 0.0009778612 0.00082774021 0.0012527163 0.00085312712 -395.10502 0 1202400 -395.10502 -395.10502 -3.0903642e-07 6.3915078e-06 -6.8602042e-06 -4.5841282e-07 -395.10502 0 1202500 -395.10502 -395.10502 -4.8815909e-09 -1.0923368e-08 2.6374502e-08 -3.0095906e-08 -395.10502 0 1202527 -395.10502 -395.10502 -8.4658075e-11 -1.0243297e-09 -5.3749775e-10 1.3078532e-09 -395.10502 0 Loop time of 0.908735 on 1 procs for 667 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102755468 -395.105024685 -395.105024685 Force two-norm initial, final = 0.560299 3.54113e-12 Force max component initial, final = 0.414056 1.57046e-12 Final line search alpha, max atom move = 1 1.57046e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75511 | 0.75511 | 0.75511 | 0.0 | 83.09 Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 5.22 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 2.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.09 Other | | 0.07835 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202527 -395.05699 -395.05699 148.44726 131.51887 7.0690154 306.75391 -395.05699 0 1202600 -395.05885 -395.05885 -5.3387941 -12.709852 0.93228296 -4.238813 -395.05885 0 1202700 -395.05891 -395.05891 -1.0030128 -1.6512175 -1.3096356 -0.048185258 -395.05891 0 1202800 -395.05891 -395.05891 -0.32005292 -0.51816323 0.094589655 -0.5365852 -395.05891 0 1202900 -395.05891 -395.05891 0.60268414 0.8099629 0.55323401 0.44485553 -395.05891 0 1203000 -395.05891 -395.05891 -0.025796203 -0.049852108 -0.033273854 0.0057373541 -395.05891 0 1203100 -395.05891 -395.05891 -0.0010999293 0.0048826963 -0.00079236523 -0.0073901191 -395.05891 0 1203197 -395.05891 -395.05891 0.0020182169 -0.0039329465 0.0070448883 0.0029427091 -395.05891 0 Loop time of 0.874181 on 1 procs for 670 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 = -395.05698704 -395.058912552 -395.058912552 Force two-norm initial, final = 0.420844 1.0471e-05 Force max component initial, final = 0.368461 8.46486e-06 Final line search alpha, max atom move = 1 8.46486e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75286 | 0.75286 | 0.75286 | 0.0 | 86.12 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.33 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.73 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.09 Other | | 0.07618 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 35 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 : 1203197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203197 -395.00375 -395.00375 63.759632 -96.101005 21.030515 266.34939 -395.00375 0 1203200 -395.0039 -395.0039 139.06037 85.900509 89.782031 241.49858 -395.0039 0 1203300 -395.00552 -395.00552 -0.91672997 -0.36571511 -1.1513615 -1.2331134 -395.00552 0 1203400 -395.00552 -395.00552 -0.45404641 -0.77295814 -0.61224135 0.023060255 -395.00552 0 1203500 -395.00552 -395.00552 -0.30445329 -0.064120228 -0.11493656 -0.73430309 -395.00552 0 1203600 -395.00552 -395.00552 -0.049980216 -0.14279055 -0.019187909 0.012037814 -395.00552 0 1203700 -395.00552 -395.00552 -0.00063665344 -0.0027819903 0.0026331913 -0.0017611612 -395.00552 0 1203800 -395.00552 -395.00552 -0.0020126436 -0.0027474811 -0.0056308966 0.002340447 -395.00552 0 1203900 -395.00552 -395.00552 -1.0152831e-05 0.00045577887 7.3512711e-05 -0.00055975007 -395.00552 0 1204000 -395.00552 -395.00552 2.2480305e-07 -6.0029578e-06 6.6269319e-06 5.0435098e-08 -395.00552 0 1204004 -395.00552 -395.00552 1.2089155e-07 -3.913318e-08 2.1680748e-07 1.8500036e-07 -395.00552 0 Loop time of 1.00294 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.003752445 -395.005523981 -395.005523981 Force two-norm initial, final = 0.362559 9.82541e-10 Force max component initial, final = 0.320016 2.60513e-10 Final line search alpha, max atom move = 1 2.60513e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85368 | 0.85368 | 0.85368 | 0.0 | 85.12 Neigh | 0.035276 | 0.035276 | 0.035276 | 0.0 | 3.52 Comm | 0.028389 | 0.028389 | 0.028389 | 0.0 | 2.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.09 Other | | 0.08447 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204004 -394.94538 -394.94538 35.730567 -231.65278 42.154005 296.69047 -394.94538 0 1204100 -394.94791 -394.94791 -1.2470535 -2.8534694 -0.38110104 -0.50659005 -394.94791 0 1204200 -394.94793 -394.94793 -0.05232136 -0.067096773 -0.0762034 -0.013663906 -394.94793 0 1204300 -394.94793 -394.94793 0.13743216 0.18039715 0.24273669 -0.010837342 -394.94793 0 1204400 -394.94793 -394.94793 -0.047173741 0.0021939712 -0.077735687 -0.065979506 -394.94793 0 1204500 -394.94793 -394.94793 -0.019210199 -0.022012771 -0.019317083 -0.016300744 -394.94793 0 1204600 -394.94793 -394.94793 -0.008062876 -0.0075226139 0.011285123 -0.027951137 -394.94793 0 1204700 -394.94793 -394.94793 -0.020706797 -0.059183151 -0.048444629 0.04550739 -394.94793 0 1204800 -394.94793 -394.94793 -0.0035034632 -0.0036889867 -0.0034315583 -0.0033898446 -394.94793 0 1204900 -394.94793 -394.94793 -3.6871844e-05 -9.4027994e-06 -5.2927351e-05 -4.8285382e-05 -394.94793 0 1205000 -394.94793 -394.94793 2.856228e-08 2.7107416e-08 1.9441242e-08 3.9138182e-08 -394.94793 0 1205065 -394.94793 -394.94793 -8.7913941e-09 -7.2694299e-09 -1.418048e-08 -4.9242725e-09 -394.94793 0 Loop time of 1.33447 on 1 procs for 1061 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.945378969 -394.947928656 -394.947928656 Force two-norm initial, final = 0.476323 2.00981e-11 Force max component initial, final = 0.35653 1.70404e-11 Final line search alpha, max atom move = 1 1.70404e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 85.90 Neigh | 0.034433 | 0.034433 | 0.034433 | 0.0 | 2.58 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 2.77 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.08 Other | | 0.1154 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 64 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 : 1205065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205065 -394.88919 -394.88919 76.038164 -166.58048 52.485834 342.20913 -394.88919 0 1205100 -394.89223 -394.89223 -17.40517 18.556005 -16.210713 -54.560802 -394.89223 0 1205200 -394.89238 -394.89238 -3.7782754 -3.4158187 0.11375363 -8.032761 -394.89238 0 1205300 -394.89238 -394.89238 0.21630692 -0.052852519 0.45700917 0.24476412 -394.89238 0 1205400 -394.89238 -394.89238 0.028250429 0.036581631 0.021248944 0.026920713 -394.89238 0 1205500 -394.89238 -394.89238 -0.032463723 -0.023582035 -0.049381785 -0.024427349 -394.89238 0 1205600 -394.89238 -394.89238 -0.00014106414 0.0013959013 6.4498151e-05 -0.0018835918 -394.89238 0 1205700 -394.89238 -394.89238 8.0298834e-07 2.0526185e-06 7.6302586e-06 -7.2739121e-06 -394.89238 0 1205800 -394.89238 -394.89238 1.2930198e-08 3.475626e-08 -3.3305747e-08 3.7340081e-08 -394.89238 0 1205900 -394.89238 -394.89238 1.9088401e-08 3.1320098e-08 1.8626054e-08 7.3190501e-09 -394.89238 0 1206000 -394.89238 -394.89238 -1.811204e-09 -1.839987e-09 -3.4072973e-09 -1.8632771e-10 -394.89238 0 1206005 -394.89238 -394.89238 -3.9577561e-09 -4.2915601e-09 -5.0090968e-09 -2.5726114e-09 -394.89238 0 Loop time of 1.19681 on 1 procs for 940 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 = -394.889191807 -394.892378228 -394.892378228 Force two-norm initial, final = 0.488399 8.5599e-12 Force max component initial, final = 0.411303 6.02089e-12 Final line search alpha, max atom move = 1 6.02089e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 84.56 Neigh | 0.048064 | 0.048064 | 0.048064 | 0.0 | 4.02 Comm | 0.033865 | 0.033865 | 0.033865 | 0.0 | 2.83 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.04 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.08 Other | | 0.1014 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 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 : 1206005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206005 -394.90974 -394.90974 -69.454297 -43.470469 20.932006 -185.82443 -394.90974 0 1206100 -394.91017 -394.91017 0.33599745 -0.16870353 0.70744135 0.46925452 -394.91017 0 1206200 -394.91018 -394.91018 0.024362526 0.057178912 -0.45336226 0.46927093 -394.91018 0 1206300 -394.91018 -394.91018 0.19081434 -0.24291618 0.95546332 -0.14010413 -394.91018 0 1206400 -394.91018 -394.91018 0.26215911 0.25588421 0.27751155 0.25308156 -394.91018 0 1206500 -394.91018 -394.91018 -0.00038748452 0.00025706985 -0.0017468775 0.00032735408 -394.91018 0 1206600 -394.91018 -394.91018 -8.3717508e-05 -9.2442534e-05 -4.8091111e-05 -0.00011061888 -394.91018 0 1206700 -394.91018 -394.91018 1.9816738e-05 4.2230552e-05 1.1567385e-05 5.6522778e-06 -394.91018 0 1206800 -394.91018 -394.91018 -9.4992219e-09 -8.3243985e-09 -1.1871723e-08 -8.3015442e-09 -394.91018 0 1206900 -394.91018 -394.91018 -4.6595923e-09 -1.9405376e-08 1.165279e-08 -6.2261908e-09 -394.91018 0 1206938 -394.91018 -394.91018 -4.730593e-09 -7.6738268e-09 -4.2443356e-09 -2.2736165e-09 -394.91018 0 Loop time of 1.1881 on 1 procs for 933 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90974112 -394.910180451 -394.910180451 Force two-norm initial, final = 0.235534 1.16027e-11 Force max component initial, final = 0.223398 9.22405e-12 Final line search alpha, max atom move = 1 9.22405e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 86.34 Neigh | 0.02353 | 0.02353 | 0.02353 | 0.0 | 1.98 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 2.76 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.09 Other | | 0.1047 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 1206938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206938 -394.85854 -394.85854 97.798726 -66.318876 28.23021 331.48484 -394.85854 0 1207000 -394.86124 -394.86124 16.848132 10.616516 13.46659 26.461289 -394.86124 0 1207100 -394.8613 -394.8613 -1.3078727 -3.0693768 6.5102284 -7.3644696 -394.8613 0 1207200 -394.8613 -394.8613 -0.014054159 -0.0054215601 -0.041072457 0.0043315396 -394.8613 0 1207300 -394.86131 -394.86131 0.0038914535 0.029406158 0.02406923 -0.041801028 -394.86131 0 1207400 -394.86131 -394.86131 1.3447943e-06 4.2368448e-05 7.5778563e-06 -4.5911921e-05 -394.86131 0 1207500 -394.86131 -394.86131 -8.9069972e-07 -9.081531e-07 -1.0077515e-06 -7.561946e-07 -394.86131 0 1207517 -394.86131 -394.86131 2.6205834e-07 1.9616558e-07 -2.0053799e-08 6.1006323e-07 -394.86131 0 Loop time of 0.764533 on 1 procs for 579 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 = -394.858536186 -394.861305023 -394.861305023 Force two-norm initial, final = 0.434943 8.25903e-10 Force max component initial, final = 0.398453 7.33239e-10 Final line search alpha, max atom move = 1 7.33239e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 84.05 Neigh | 0.034002 | 0.034002 | 0.034002 | 0.0 | 4.45 Comm | 0.02164 | 0.02164 | 0.02164 | 0.0 | 2.83 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.08 Other | | 0.06555 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 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 : 1207517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207517 -394.81535 -394.81535 105.94844 -20.840638 19.007283 319.67867 -394.81535 0 1207600 -394.81769 -394.81769 -0.22481554 -16.812221 -0.35378677 16.491561 -394.81769 0 1207700 -394.81771 -394.81771 -1.1748065 -1.2893254 -1.3162069 -0.91888734 -394.81771 0 1207800 -394.81771 -394.81771 -0.78437854 -0.61330942 -1.1809841 -0.55884211 -394.81771 0 1207900 -394.81771 -394.81771 -0.90947716 -1.0185447 -0.70935583 -1.0005309 -394.81771 0 1208000 -394.81771 -394.81771 0.04813702 -0.014695149 0.1199623 0.03914391 -394.81771 0 1208100 -394.81771 -394.81771 -0.029447434 -0.069435011 0.020910451 -0.039817741 -394.81771 0 1208176 -394.81771 -394.81771 -0.00095214085 -0.018016439 -0.0079232217 0.023083238 -394.81771 0 Loop time of 0.886084 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815346155 -394.817714148 -394.817714148 Force two-norm initial, final = 0.410447 5.15558e-05 Force max component initial, final = 0.384358 2.77518e-05 Final line search alpha, max atom move = 1 2.77518e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7238 | 0.7238 | 0.7238 | 0.0 | 81.68 Neigh | 0.06246 | 0.06246 | 0.06246 | 0.0 | 7.05 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 2.97 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.08 Other | | 0.07269 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 103 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208176 -394.7778 -394.7778 117.27851 9.98878 10.083226 331.76352 -394.7778 0 1208200 -394.77977 -394.77977 21.588138 -17.619332 0.95961698 81.42413 -394.77977 0 1208300 -394.77997 -394.77997 -0.36534398 -18.46842 15.695539 1.6768493 -394.77997 0 1208400 -394.77999 -394.77999 0.031632291 -0.0292405 0.080258765 0.043878608 -394.77999 0 1208500 -394.77999 -394.77999 0.003834285 0.015051384 -0.0045236215 0.0009750921 -394.77999 0 1208600 -394.77999 -394.77999 8.1322707e-05 -0.0045514953 -0.008163467 0.01295893 -394.77999 0 1208700 -394.77999 -394.77999 0.00024910286 0.0002877471 0.00029333885 0.00016622261 -394.77999 0 1208789 -394.77999 -394.77999 2.8086017e-05 2.40848e-05 2.686532e-05 3.3307932e-05 -394.77999 0 Loop time of 0.827216 on 1 procs for 613 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.777796835 -394.779988992 -394.779988992 Force two-norm initial, final = 0.420395 5.91884e-08 Force max component initial, final = 0.398987 4.00546e-08 Final line search alpha, max atom move = 1 4.00546e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68586 | 0.68586 | 0.68586 | 0.0 | 82.91 Neigh | 0.047599 | 0.047599 | 0.047599 | 0.0 | 5.75 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.06888 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 84 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 : 1208789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208789 -394.74714 -394.74714 124.32529 33.335635 -0.079711981 339.71994 -394.74714 0 1208800 -394.74857 -394.74857 -182.32165 -238.50769 -233.81048 -74.646777 -394.74857 0 1208900 -394.74908 -394.74908 6.3519936 3.6502107 7.0164951 8.3892751 -394.74908 0 1209000 -394.74909 -394.74909 0.3006005 0.35422856 0.26187198 0.28570096 -394.74909 0 1209100 -394.74909 -394.74909 0.010192846 0.013610715 0.0047519951 0.012215827 -394.74909 0 1209200 -394.74909 -394.74909 0.013611104 0.0068071011 0.009470713 0.024555498 -394.74909 0 1209300 -394.74909 -394.74909 1.3012976e-05 5.6337539e-05 7.7879492e-05 -9.5178102e-05 -394.74909 0 1209400 -394.74909 -394.74909 1.4376855e-08 -2.1570664e-08 -3.035078e-07 3.6820903e-07 -394.74909 0 1209486 -394.74909 -394.74909 8.879e-11 -7.9508974e-09 2.405446e-09 5.8118215e-09 -394.74909 0 Loop time of 0.910559 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74714481 -394.749087382 -394.749087382 Force two-norm initial, final = 0.427523 1.77409e-11 Force max component initial, final = 0.408661 9.56725e-12 Final line search alpha, max atom move = 1 9.56725e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76341 | 0.76341 | 0.76341 | 0.0 | 83.84 Neigh | 0.042935 | 0.042935 | 0.042935 | 0.0 | 4.72 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 2.90 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.07686 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 Neighbor list builds = 77 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 : 1209486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209486 -394.72409 -394.72409 123.63898 57.406995 -8.8634202 322.37337 -394.72409 0 1209500 -394.7253 -394.7253 -12.962144 -15.836331 -11.101035 -11.949066 -394.7253 0 1209600 -394.7256 -394.7256 5.1373141 8.9678333 2.0270971 4.4170118 -394.7256 0 1209700 -394.7256 -394.7256 0.12649476 0.13747753 0.13280307 0.10920369 -394.7256 0 1209800 -394.7256 -394.7256 -0.028173436 0.036280779 0.023646879 -0.14444797 -394.7256 0 1209900 -394.7256 -394.7256 -0.00016264134 -0.00011703973 -0.00021784407 -0.00015304023 -394.7256 0 1210000 -394.7256 -394.7256 1.6551995e-08 -1.288457e-08 -1.7239592e-08 7.9780147e-08 -394.7256 0 1210056 -394.7256 -394.7256 6.5893993e-09 7.1980925e-09 2.4281971e-09 1.0141908e-08 -394.7256 0 Loop time of 0.770956 on 1 procs for 570 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724090088 -394.72560487 -394.72560487 Force two-norm initial, final = 0.406836 2.59321e-11 Force max component initial, final = 0.387896 1.22026e-11 Final line search alpha, max atom move = 1 1.22026e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64087 | 0.64087 | 0.64087 | 0.0 | 83.13 Neigh | 0.042027 | 0.042027 | 0.042027 | 0.0 | 5.45 Comm | 0.021871 | 0.021871 | 0.021871 | 0.0 | 2.84 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.06 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.0651 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 77 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 : 1210056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210056 -394.70834 -394.70834 113.04576 78.19954 -13.664974 274.60273 -394.70834 0 1210100 -394.70928 -394.70928 0.80772277 -1.3553326 2.981154 0.79734697 -394.70928 0 1210200 -394.70932 -394.70932 -0.49522978 0.53125641 -2.292918 0.27597226 -394.70932 0 1210300 -394.70932 -394.70932 0.31220965 0.0034281712 0.70995988 0.22324089 -394.70932 0 1210400 -394.70932 -394.70932 0.23069448 0.28880208 0.15685324 0.24642813 -394.70932 0 1210500 -394.70932 -394.70932 0.00075719794 0.00027812047 0.000620549 0.0013729243 -394.70932 0 1210600 -394.70932 -394.70932 6.8244485e-06 -0.00010060979 -5.4098801e-05 0.00017518194 -394.70932 0 1210700 -394.70932 -394.70932 8.9570633e-08 5.3187654e-08 7.2738224e-08 1.4278602e-07 -394.70932 0 1210786 -394.70932 -394.70932 7.6435641e-09 -7.6440701e-09 6.1674099e-09 2.4407352e-08 -394.70932 0 Loop time of 1.00972 on 1 procs for 730 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708344827 -394.709320543 -394.709320543 Force two-norm initial, final = 0.352611 3.20018e-11 Force max component initial, final = 0.330499 2.93743e-11 Final line search alpha, max atom move = 1 2.93743e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86002 | 0.86002 | 0.86002 | 0.0 | 85.17 Neigh | 0.030832 | 0.030832 | 0.030832 | 0.0 | 3.05 Comm | 0.028774 | 0.028774 | 0.028774 | 0.0 | 2.85 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.09 Other | | 0.08902 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 52 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 : 1210786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210786 -394.6991 -394.6991 86.278545 79.346252 -15.446059 194.93544 -394.6991 0 1210800 -394.69944 -394.69944 2.0330695 -1.3373389 -0.15594055 7.5924878 -394.69944 0 1210900 -394.69954 -394.69954 0.96806226 0.63171116 1.4657198 0.80675587 -394.69954 0 1211000 -394.69954 -394.69954 -0.078962176 -0.13095558 -0.048197283 -0.057733664 -394.69954 0 1211100 -394.69954 -394.69954 -0.20697702 -0.19628726 -0.2037238 -0.22091999 -394.69954 0 1211200 -394.69954 -394.69954 0.0018054805 0.0017621533 0.0019950686 0.0016592196 -394.69954 0 1211300 -394.69954 -394.69954 3.3608975e-06 -5.613049e-05 -9.6212871e-05 0.00016242605 -394.69954 0 1211400 -394.69954 -394.69954 -2.2195589e-06 3.9578442e-05 -4.7648472e-05 1.4113536e-06 -394.69954 0 1211500 -394.69954 -394.69954 -1.8878763e-06 -6.3994322e-07 -2.7369486e-06 -2.2867372e-06 -394.69954 0 1211600 -394.69954 -394.69954 1.7819336e-09 3.2727111e-09 -7.2428207e-10 2.7973717e-09 -394.69954 0 1211693 -394.69954 -394.69954 6.4500028e-10 3.6772072e-09 -2.0336374e-10 -1.5388427e-09 -394.69954 0 Loop time of 1.21639 on 1 procs for 907 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 = -394.699097815 -394.699544772 -394.699544772 Force two-norm initial, final = 0.258826 4.97929e-12 Force max component initial, final = 0.234666 4.42708e-12 Final line search alpha, max atom move = 1 4.42708e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 85.94 Neigh | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.58 Comm | 0.033042 | 0.033042 | 0.033042 | 0.0 | 2.72 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.08 Other | | 0.1054 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 1211693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211693 -394.69551 -394.69551 40.081071 50.920104 -18.591057 87.914167 -394.69551 0 1211700 -394.69556 -394.69556 -39.55998 -42.658572 -41.950897 -34.070471 -394.69556 0 1211800 -394.6956 -394.6956 -0.64962175 -0.8032295 -0.5656007 -0.58003507 -394.6956 0 1211900 -394.6956 -394.6956 -0.087235448 -0.073532751 -0.089183832 -0.098989761 -394.6956 0 1212000 -394.6956 -394.6956 -0.010803578 -0.017808454 -0.018273324 0.0036710431 -394.6956 0 1212100 -394.6956 -394.6956 7.7247249e-06 -6.5294745e-05 5.4156549e-05 3.4312371e-05 -394.6956 0 1212200 -394.6956 -394.6956 -1.2530523e-08 -1.0484607e-08 1.5973527e-08 -4.308049e-08 -394.6956 0 1212300 -394.6956 -394.6956 -2.2499286e-09 -4.051309e-09 -5.4627018e-09 2.7642252e-09 -394.6956 0 1212379 -394.6956 -394.6956 1.6447304e-09 1.3430458e-09 1.1366155e-10 3.4774839e-09 -394.6956 0 Loop time of 0.908872 on 1 procs for 686 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695512093 -394.695599128 -394.695599128 Force two-norm initial, final = 0.125914 5.2001e-12 Force max component initial, final = 0.105849 4.18686e-12 Final line search alpha, max atom move = 1 4.18686e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78796 | 0.78796 | 0.78796 | 0.0 | 86.70 Neigh | 0.016013 | 0.016013 | 0.016013 | 0.0 | 1.76 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 2.72 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.0792 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1212379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212379 -394.69723 -394.69723 -13.990271 6.6027599 -23.054115 -25.519459 -394.69723 0 1212400 -394.69727 -394.69727 4.8249818 14.686488 4.4316523 -4.6431946 -394.69727 0 1212500 -394.69727 -394.69727 -0.58473878 -0.055286989 -0.25415225 -1.4447771 -394.69727 0 1212600 -394.69727 -394.69727 -0.5530636 -1.1039404 0.0051983056 -0.56044867 -394.69727 0 1212700 -394.69727 -394.69727 -0.13438282 -0.36609232 -0.16669959 0.12964345 -394.69727 0 1212800 -394.69727 -394.69727 -0.16211707 -0.21886835 -0.17721601 -0.090266835 -394.69727 0 1212900 -394.69727 -394.69727 -0.084544423 -0.2235812 -0.17234154 0.14228948 -394.69727 0 1213000 -394.69727 -394.69727 -0.24728358 -0.27536982 -0.27530814 -0.19117278 -394.69727 0 1213100 -394.69727 -394.69727 -0.23433761 -0.27216946 -0.20045745 -0.23038592 -394.69727 0 1213200 -394.69727 -394.69727 1.2384735e-05 -0.00014675591 0.00012059369 6.3316425e-05 -394.69727 0 1213300 -394.69727 -394.69727 3.0255802e-07 -1.7714192e-05 3.8921588e-06 1.4729708e-05 -394.69727 0 1213400 -394.69727 -394.69727 4.0006869e-09 3.8203531e-09 3.7888239e-09 4.3928837e-09 -394.69727 0 1213500 -394.69727 -394.69727 -1.3309124e-08 -1.3754554e-08 -2.3240132e-08 -2.9326864e-09 -394.69727 0 1213600 -394.69727 -394.69727 -4.0685472e-09 -3.1886873e-09 -4.0559306e-09 -4.9610237e-09 -394.69727 0 1213605 -394.69727 -394.69727 1.1733563e-09 7.4007298e-10 1.908325e-09 8.7167089e-10 -394.69727 0 Loop time of 1.52117 on 1 procs for 1226 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 = -394.697228301 -394.69727108 -394.69727108 Force two-norm initial, final = 0.0457294 2.96331e-12 Force max component initial, final = 0.0307277 2.29779e-12 Final line search alpha, max atom move = 1 2.29779e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3337 | 1.3337 | 1.3337 | 0.0 | 87.68 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 0.90 Comm | 0.040971 | 0.040971 | 0.040971 | 0.0 | 2.69 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.08 Other | | 0.1312 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 24 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 : 1213605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213605 -394.70472 -394.70472 -54.646415 -19.033746 -19.677513 -125.22799 -394.70472 0 1213700 -394.70502 -394.70502 -3.7419481 -3.2696523 -5.9494327 -2.0067593 -394.70502 0 1213800 -394.70503 -394.70503 0.67356613 0.75440242 0.36439161 0.90190437 -394.70503 0 1213900 -394.70503 -394.70503 -0.001889386 -0.0072664978 0.010488118 -0.0088897784 -394.70503 0 1214000 -394.70503 -394.70503 2.6861357e-06 -1.5047896e-05 1.1320715e-05 1.1785587e-05 -394.70503 0 1214100 -394.70503 -394.70503 5.1547713e-08 5.9069833e-08 7.6145757e-08 1.9427548e-08 -394.70503 0 1214172 -394.70503 -394.70503 3.4660784e-08 3.6979917e-08 4.0366496e-08 2.6635938e-08 -394.70503 0 Loop time of 0.755589 on 1 procs for 567 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.704716239 -394.705025466 -394.705025466 Force two-norm initial, final = 0.160669 7.3493e-11 Force max component initial, final = 0.150781 4.85973e-11 Final line search alpha, max atom move = 1 4.85973e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64824 | 0.64824 | 0.64824 | 0.0 | 85.79 Neigh | 0.02135 | 0.02135 | 0.02135 | 0.0 | 2.83 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 2.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.06468 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 36 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 : 1214172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214172 -394.71914 -394.71914 -82.327591 -24.888582 -12.612216 -209.48198 -394.71914 0 1214200 -394.71985 -394.71985 13.727192 20.930328 17.961879 2.2893687 -394.71985 0 1214300 -394.71993 -394.71993 -1.4029321 -0.78194769 -3.024859 -0.40198971 -394.71993 0 1214400 -394.71993 -394.71993 0.16371149 0.4786153 -0.13800049 0.15051967 -394.71993 0 1214500 -394.71993 -394.71993 0.085399103 0.16156942 0.081912769 0.012715114 -394.71993 0 1214600 -394.71993 -394.71993 -0.028987601 -0.026501164 -0.028726761 -0.03173488 -394.71993 0 1214700 -394.71993 -394.71993 1.8372541e-05 -0.00033951279 -0.00022435619 0.0006189866 -394.71993 0 1214800 -394.71993 -394.71993 5.4448529e-06 2.4203514e-05 -1.4617109e-05 6.7481532e-06 -394.71993 0 1214816 -394.71993 -394.71993 -4.1053261e-07 -5.9595549e-07 -5.0214653e-07 -1.334958e-07 -394.71993 0 Loop time of 0.857511 on 1 procs for 644 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719139887 -394.719934408 -394.719934408 Force two-norm initial, final = 0.263809 1.1435e-09 Force max component initial, final = 0.252197 7.1734e-10 Final line search alpha, max atom move = 1 7.1734e-10 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72393 | 0.72393 | 0.72393 | 0.0 | 84.42 Neigh | 0.036728 | 0.036728 | 0.036728 | 0.0 | 4.28 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 2.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.08 Other | | 0.0725 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 58 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 : 1214816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214816 -394.74205 -394.74205 -105.66004 -23.557738 -9.9262849 -283.49611 -394.74205 0 1214900 -394.74346 -394.74346 -0.14712551 0.41672114 -3.7736032 2.9155055 -394.74346 0 1215000 -394.74348 -394.74348 2.0633241 2.8585937 1.7720329 1.5593457 -394.74348 0 1215100 -394.74348 -394.74348 0.018367837 0.07508459 -0.0078970625 -0.012084015 -394.74348 0 1215200 -394.74348 -394.74348 -0.00041990013 0.025592045 -0.055525361 0.028673616 -394.74348 0 1215300 -394.74348 -394.74348 -5.4528209e-05 0.00047603547 -0.00048526063 -0.00015435947 -394.74348 0 1215400 -394.74348 -394.74348 2.7811743e-06 1.2684147e-06 5.7435041e-06 1.331604e-06 -394.74348 0 1215500 -394.74348 -394.74348 5.2048052e-10 4.4104527e-08 -3.3119892e-08 -9.4231931e-09 -394.74348 0 1215532 -394.74348 -394.74348 -9.4218692e-09 1.0217543e-08 -7.4348878e-09 -3.1048263e-08 -394.74348 0 Loop time of 0.916536 on 1 procs for 716 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 = -394.742053209 -394.743479465 -394.743479465 Force two-norm initial, final = 0.354878 4.09443e-11 Force max component initial, final = 0.341239 3.73746e-11 Final line search alpha, max atom move = 1 3.73746e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7779 | 0.7779 | 0.7779 | 0.0 | 84.87 Neigh | 0.037303 | 0.037303 | 0.037303 | 0.0 | 4.07 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 2.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.07474 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215532 -394.77495 -394.77495 -131.22102 -27.394066 -16.356677 -349.91231 -394.77495 0 1215600 -394.77703 -394.77703 -32.049137 -50.466926 4.8685602 -50.549044 -394.77703 0 1215700 -394.77708 -394.77708 0.027764996 0.34080629 0.049719852 -0.30723116 -394.77708 0 1215800 -394.77708 -394.77708 0.19303963 0.38269679 0.13381337 0.062608723 -394.77708 0 1215900 -394.77708 -394.77708 -0.0327931 1.2152906 -0.19980869 -1.1138612 -394.77708 0 1216000 -394.77708 -394.77708 -0.024628506 0.021153317 -0.095969671 0.00093083512 -394.77708 0 1216100 -394.77708 -394.77708 0.00049886646 0.0099776044 -0.0066987366 -0.0017822684 -394.77708 0 1216200 -394.77708 -394.77708 -0.0019707112 -0.0015724545 -0.0013065399 -0.0030331393 -394.77708 0 1216300 -394.77708 -394.77708 4.7100731e-08 -2.8418655e-06 1.6718013e-06 1.3113664e-06 -394.77708 0 1216400 -394.77708 -394.77708 -6.2314081e-08 1.3326293e-06 -3.3207285e-06 1.8011569e-06 -394.77708 0 1216500 -394.77708 -394.77708 -2.4018728e-06 -5.375482e-06 -2.097726e-06 2.6758943e-07 -394.77708 0 1216600 -394.77708 -394.77708 -5.342043e-08 -6.0693939e-07 5.7781806e-07 -1.3113996e-07 -394.77708 0 1216700 -394.77708 -394.77708 3.675588e-09 5.146098e-10 5.2469823e-09 5.2651719e-09 -394.77708 0 1216750 -394.77708 -394.77708 -5.1489788e-09 -2.4043133e-09 -2.8225619e-09 -1.0220061e-08 -394.77708 0 Loop time of 1.54035 on 1 procs for 1218 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.774952114 -394.777082368 -394.777082368 Force two-norm initial, final = 0.437622 1.3403e-11 Force max component initial, final = 0.421081 1.22997e-11 Final line search alpha, max atom move = 1 1.22997e-11 Iterations, force evaluations = 1218 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 86.74 Neigh | 0.032683 | 0.032683 | 0.032683 | 0.0 | 2.12 Comm | 0.041897 | 0.041897 | 0.041897 | 0.0 | 2.72 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.08 Other | | 0.1281 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216750 -394.81886 -394.81886 -153.69516 -26.694328 -29.040017 -405.35113 -394.81886 0 1216800 -394.82152 -394.82152 -46.363621 -15.530099 -58.276096 -65.284669 -394.82152 0 1216900 -394.82165 -394.82165 0.89161093 0.88946263 1.4555332 0.32983698 -394.82165 0 1217000 -394.82165 -394.82165 -0.54448584 -0.78340486 -0.28238341 -0.56766923 -394.82165 0 1217100 -394.82165 -394.82165 -0.69709571 -0.43568627 -1.420713 -0.23488784 -394.82165 0 1217200 -394.82165 -394.82165 0.097942855 0.044805726 0.18846268 0.060560163 -394.82165 0 1217300 -394.82165 -394.82165 0.00077553336 -8.3107772e-05 0.0025113575 -0.00010164964 -394.82165 0 1217400 -394.82165 -394.82165 0.0011955178 0.0012853802 0.00038033545 0.0019208377 -394.82165 0 1217500 -394.82165 -394.82165 9.4391143e-06 -0.00040921034 0.00059463772 -0.00015711004 -394.82165 0 1217600 -394.82165 -394.82165 -1.2716825e-07 1.3217813e-07 -1.0223325e-07 -4.1144964e-07 -394.82165 0 1217665 -394.82165 -394.82165 -1.7890844e-09 -2.4197025e-09 -2.4621715e-09 -4.8537907e-10 -394.82165 0 Loop time of 1.18373 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.818864972 -394.821646788 -394.821646788 Force two-norm initial, final = 0.506788 5.53479e-12 Force max component initial, final = 0.48765 2.96093e-12 Final line search alpha, max atom move = 1 2.96093e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 85.85 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 2.99 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 2.74 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.08 Other | | 0.0985 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 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 : 1217665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217665 -394.87414 -394.87414 -164.34848 -6.4500912 -41.378479 -445.21688 -394.87414 0 1217700 -394.87713 -394.87713 -103.90721 -92.571962 -148.65714 -70.492535 -394.87713 0 1217800 -394.87744 -394.87744 1.108184 0.16440604 3.3296346 -0.16948853 -394.87744 0 1217900 -394.87744 -394.87744 1.5224303 0.32497302 2.4987067 1.7436111 -394.87744 0 1218000 -394.87744 -394.87744 1.012594 1.7909869 0.16269954 1.0840955 -394.87744 0 1218100 -394.87744 -394.87744 -0.39442816 -0.39288515 -0.062119798 -0.72827954 -394.87744 0 1218200 -394.87744 -394.87744 -0.32042387 -0.31990679 -0.40184916 -0.23951565 -394.87744 0 1218300 -394.87744 -394.87744 0.14717752 0.14992055 0.20943469 0.082177333 -394.87744 0 1218400 -394.87744 -394.87744 0.02164464 0.012736476 0.037746316 0.014451128 -394.87744 0 1218500 -394.87744 -394.87744 -1.9378594e-06 -7.102791e-06 1.1532318e-05 -1.0243105e-05 -394.87744 0 1218600 -394.87744 -394.87744 -2.5142504e-08 -1.5085951e-07 -3.9830614e-07 4.7373814e-07 -394.87744 0 1218658 -394.87744 -394.87744 1.0225056e-07 1.0955079e-07 1.1615711e-07 8.1043793e-08 -394.87744 0 Loop time of 1.36242 on 1 procs for 993 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 = -394.874139014 -394.877441196 -394.877441196 Force two-norm initial, final = 0.556327 2.15918e-10 Force max component initial, final = 0.535428 1.3964e-10 Final line search alpha, max atom move = 1 1.3964e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 85.75 Neigh | 0.039923 | 0.039923 | 0.039923 | 0.0 | 2.93 Comm | 0.037108 | 0.037108 | 0.037108 | 0.0 | 2.72 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.09 Other | | 0.1157 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 74 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 : 1218658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218658 -394.9403 -394.9403 -161.77072 41.913713 -50.199743 -477.02614 -394.9403 0 1218700 -394.94393 -394.94393 -13.149002 -14.745422 -10.158926 -14.542657 -394.94393 0 1218800 -394.94421 -394.94421 1.9888766 5.3706673 -2.39408 2.9900423 -394.94421 0 1218900 -394.94421 -394.94421 -0.27680125 -0.23504318 -0.44030269 -0.15505788 -394.94421 0 1219000 -394.94421 -394.94421 -0.031618967 -0.14389373 -0.04049128 0.089528103 -394.94421 0 1219100 -394.94421 -394.94421 7.6628326e-05 0.00092668768 5.8912718e-05 -0.00075571542 -394.94421 0 1219200 -394.94421 -394.94421 0.00011650594 0.00032617687 -0.00072855966 0.0007519006 -394.94421 0 1219300 -394.94421 -394.94421 -1.153026e-06 -8.8238982e-07 -1.243252e-06 -1.3334363e-06 -394.94421 0 1219388 -394.94421 -394.94421 9.9664477e-09 5.8877549e-09 2.7974875e-08 -3.9632866e-09 -394.94421 0 Loop time of 0.964989 on 1 procs for 730 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940297267 -394.944208944 -394.944208944 Force two-norm initial, final = 0.59931 4.1933e-11 Force max component initial, final = 0.573477 3.36193e-11 Final line search alpha, max atom move = 1 3.36193e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82307 | 0.82307 | 0.82307 | 0.0 | 85.29 Neigh | 0.035056 | 0.035056 | 0.035056 | 0.0 | 3.63 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 2.73 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.0795 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 1219388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219388 -395.0162 -395.0162 -132.15681 143.18744 -52.606303 -487.05156 -395.0162 0 1219400 -395.01932 -395.01932 326.50255 358.82135 460.03351 160.65279 -395.01932 0 1219500 -395.02015 -395.02015 -5.9168538 -12.08565 -5.8293582 0.16444686 -395.02015 0 1219600 -395.02017 -395.02017 -0.037784866 -0.046403289 -0.018103693 -0.048847617 -395.02017 0 1219700 -395.02017 -395.02017 0.069589927 0.10300505 0.13753022 -0.031765482 -395.02017 0 1219800 -395.02017 -395.02017 -0.061835769 -0.045340761 -0.069514164 -0.070652383 -395.02017 0 1219900 -395.02017 -395.02017 -0.0082136434 -0.0084335507 -0.0094924533 -0.0067149262 -395.02017 0 1219985 -395.02017 -395.02017 0.0021205899 0.0040360433 0.0045366556 -0.0022109292 -395.02017 0 Loop time of 0.826364 on 1 procs for 597 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 = -395.016201122 -395.020169572 -395.020169572 Force two-norm initial, final = 0.634447 7.97184e-06 Force max component initial, final = 0.585319 5.45081e-06 Final line search alpha, max atom move = 1 5.45081e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68007 | 0.68007 | 0.68007 | 0.0 | 82.30 Neigh | 0.054759 | 0.054759 | 0.054759 | 0.0 | 6.63 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 2.84 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.08 Other | | 0.06719 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 93 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 : 1219985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219985 -395.09414 -395.09414 -63.642153 215.27259 -26.498948 -379.7001 -395.09414 0 1220000 -395.09608 -395.09608 45.913137 -15.249242 148.42474 4.5639095 -395.09608 0 1220100 -395.09636 -395.09636 1.4425853 -1.9939513 4.0950502 2.2266571 -395.09636 0 1220200 -395.09636 -395.09636 1.0640007 0.7760343 2.0302922 0.38567573 -395.09636 0 1220300 -395.09636 -395.09636 -0.24156313 -0.67102904 0.58871852 -0.64237886 -395.09636 0 1220400 -395.09636 -395.09636 0.0047245611 0.0045298279 0.0025600881 0.0070837675 -395.09636 0 1220500 -395.09636 -395.09636 0.00013150959 0.00037159463 -0.00016604362 0.00018897777 -395.09636 0 1220600 -395.09636 -395.09636 2.0770333e-05 2.0953531e-05 1.4166377e-05 2.7191091e-05 -395.09636 0 1220627 -395.09636 -395.09636 -4.9916632e-07 -1.930611e-06 -1.1945874e-06 1.6276994e-06 -395.09636 0 Loop time of 0.85749 on 1 procs for 642 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094144422 -395.096360896 -395.096360896 Force two-norm initial, final = 0.540912 3.66548e-09 Force max component initial, final = 0.456184 2.3183e-09 Final line search alpha, max atom move = 1 2.3183e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72495 | 0.72495 | 0.72495 | 0.0 | 84.54 Neigh | 0.037234 | 0.037234 | 0.037234 | 0.0 | 4.34 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 2.76 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.08 Other | | 0.07081 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220627 -395.16382 -395.16382 -87.418654 73.5877 -1.4556289 -334.38803 -395.16382 0 1220700 -395.16545 -395.16545 -3.948756 -4.1660951 -2.2483085 -5.4318645 -395.16545 0 1220800 -395.16547 -395.16547 0.52040885 -0.3122919 0.98203763 0.89148082 -395.16547 0 1220900 -395.16547 -395.16547 0.43875529 0.2404025 0.40404943 0.67181392 -395.16547 0 1221000 -395.16547 -395.16547 -0.19690557 -0.16034705 -0.22150819 -0.20886148 -395.16547 0 1221100 -395.16547 -395.16547 -0.10251351 -0.1418943 -0.070348999 -0.095297221 -395.16547 0 1221200 -395.16547 -395.16547 -4.435361e-05 -5.4214724e-05 -2.6567918e-05 -5.2278187e-05 -395.16547 0 1221300 -395.16547 -395.16547 -9.9184852e-08 -9.6941932e-07 8.3367146e-07 -1.6180669e-07 -395.16547 0 1221400 -395.16547 -395.16547 6.054867e-09 -3.0231457e-08 1.4161375e-08 3.4234683e-08 -395.16547 0 1221491 -395.16547 -395.16547 -8.8697583e-09 -1.6811945e-08 -5.8897206e-10 -9.2083573e-09 -395.16547 0 Loop time of 1.17607 on 1 procs for 864 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 = -395.163818869 -395.165469463 -395.165469463 Force two-norm initial, final = 0.426706 2.42047e-11 Force max component initial, final = 0.401698 2.01894e-11 Final line search alpha, max atom move = 1 2.01894e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 85.15 Neigh | 0.041421 | 0.041421 | 0.041421 | 0.0 | 3.52 Comm | 0.032306 | 0.032306 | 0.032306 | 0.0 | 2.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.09 Other | | 0.09968 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 68 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 : 1221491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221491 -395.22398 -395.22398 -146.27151 -118.06442 18.819584 -339.5697 -395.22398 0 1221500 -395.22523 -395.22523 31.447026 32.455192 25.4037 36.482184 -395.22523 0 1221600 -395.22572 -395.22572 0.5008295 -0.47073661 0.62304607 1.350179 -395.22572 0 1221700 -395.22573 -395.22573 0.34878839 -0.03149522 0.86367146 0.21418893 -395.22573 0 1221800 -395.22573 -395.22573 0.36320614 0.029948567 0.51627062 0.54339923 -395.22573 0 1221900 -395.22573 -395.22573 -0.039770859 -0.014444029 -0.044365081 -0.060503468 -395.22573 0 1222000 -395.22573 -395.22573 -0.00015728883 -0.00020159913 0.0018916721 -0.0021619394 -395.22573 0 1222100 -395.22573 -395.22573 0.00014837022 0.00094509858 -0.00053414185 3.4153936e-05 -395.22573 0 1222200 -395.22573 -395.22573 -3.2180484e-07 -1.8419098e-05 1.7688224e-05 -2.345404e-07 -395.22573 0 1222300 -395.22573 -395.22573 -5.808714e-08 -4.7219066e-08 -6.6106679e-08 -6.0935674e-08 -395.22573 0 1222349 -395.22573 -395.22573 5.5641046e-09 4.9709258e-09 3.7887166e-09 7.9326716e-09 -395.22573 0 Loop time of 1.11509 on 1 procs for 858 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 = -395.223979598 -395.225727476 -395.225727476 Force two-norm initial, final = 0.447256 1.29358e-11 Force max component initial, final = 0.407869 9.52923e-12 Final line search alpha, max atom move = 1 9.52923e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96746 | 0.96746 | 0.96746 | 0.0 | 86.76 Neigh | 0.022243 | 0.022243 | 0.022243 | 0.0 | 1.99 Comm | 0.029872 | 0.029872 | 0.029872 | 0.0 | 2.68 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.09 Other | | 0.09435 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 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 : 1222349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222349 -395.27537 -395.27537 -174.55264 -230.26975 34.40748 -327.79565 -395.27537 0 1222400 -395.27698 -395.27698 -5.5722337 -5.5836749 -5.5694192 -5.5636069 -395.27698 0 1222500 -395.27705 -395.27705 0.74768532 -0.51792206 1.2491226 1.5118555 -395.27705 0 1222600 -395.27705 -395.27705 0.22111824 -0.060842412 0.57361218 0.15058493 -395.27705 0 1222700 -395.27705 -395.27705 0.14942247 0.066733917 0.28478698 0.096746518 -395.27705 0 1222800 -395.27705 -395.27705 8.2738198e-05 0.00030212646 5.42506e-05 -0.00010816247 -395.27705 0 1222900 -395.27705 -395.27705 1.0785367e-06 5.4313262e-07 1.2781693e-06 1.4143081e-06 -395.27705 0 1222969 -395.27705 -395.27705 -3.1489383e-07 9.0729847e-07 -1.1288137e-06 -7.2316626e-07 -395.27705 0 Loop time of 0.830899 on 1 procs for 620 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 = -395.275368351 -395.277047264 -395.277047264 Force two-norm initial, final = 0.494644 1.97401e-09 Force max component initial, final = 0.393641 1.35489e-09 Final line search alpha, max atom move = 1 1.35489e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69702 | 0.69702 | 0.69702 | 0.0 | 83.89 Neigh | 0.041453 | 0.041453 | 0.041453 | 0.0 | 4.99 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 2.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.06834 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24014 ave 24014 max 24014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24014 Ave neighs/atom = 207.017 Neighbor list builds = 70 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 : 1222969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222969 -395.31679 -395.31679 -179.95764 -287.33987 32.896364 -285.42942 -395.31679 0 1223000 -395.31789 -395.31789 -3.9060881 31.695193 -44.599693 1.1862356 -395.31789 0 1223100 -395.318 -395.318 1.8186131 2.8091307 1.0311163 1.6155923 -395.318 0 1223200 -395.31801 -395.31801 -0.22026661 -0.13120108 -0.086646054 -0.44295271 -395.31801 0 1223300 -395.31801 -395.31801 -0.74808149 -0.20124856 -0.75740179 -1.2855941 -395.31801 0 1223378 -395.31801 -395.31801 0.025111426 0.032314338 0.034817901 0.0082020398 -395.31801 0 Loop time of 0.579143 on 1 procs for 409 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 = -395.316787534 -395.31800654 -395.31800654 Force two-norm initial, final = 0.495801 0.000111821 Force max component initial, final = 0.344968 4.17797e-05 Final line search alpha, max atom move = 1 4.17797e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47071 | 0.47071 | 0.47071 | 0.0 | 81.28 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 7.60 Comm | 0.017336 | 0.017336 | 0.017336 | 0.0 | 2.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.08 Other | | 0.04654 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223378 -395.34389 -395.34389 -138.71326 -284.82788 42.057132 -173.36903 -395.34389 0 1223400 -395.34424 -395.34424 7.0527896 25.1035 19.754462 -23.699593 -395.34424 0 1223500 -395.3443 -395.3443 0.95145047 0.60749589 1.4992662 0.74758932 -395.3443 0 1223600 -395.3443 -395.3443 0.83412426 1.0494987 0.80149542 0.65137866 -395.3443 0 1223700 -395.3443 -395.3443 0.001882235 0.0095816735 -0.0054458704 0.001510902 -395.3443 0 1223800 -395.3443 -395.3443 -5.0161223e-06 -4.1876681e-05 4.8951952e-05 -2.2123638e-05 -395.3443 0 1223900 -395.3443 -395.3443 3.0096604e-08 5.8727857e-08 -3.1421893e-07 3.4578088e-07 -395.3443 0 1224000 -395.3443 -395.3443 -1.6041411e-08 1.2746641e-08 -2.3427317e-08 -3.7443556e-08 -395.3443 0 1224100 -395.3443 -395.3443 -4.1748912e-09 -9.1157893e-09 -2.5583509e-08 2.2174625e-08 -395.3443 0 1224182 -395.3443 -395.3443 1.736257e-10 4.0220013e-10 3.663849e-11 8.2038487e-11 -395.3443 0 Loop time of 1.04694 on 1 procs for 804 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343889764 -395.344301998 -395.344301998 Force two-norm initial, final = 0.406265 1.19055e-12 Force max component initial, final = 0.341863 4.82797e-13 Final line search alpha, max atom move = 1 4.82797e-13 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91148 | 0.91148 | 0.91148 | 0.0 | 87.06 Neigh | 0.017923 | 0.017923 | 0.017923 | 0.0 | 1.71 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.74 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.09 Other | | 0.08782 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224182 -395.35154 -395.35154 -13.901826 -145.48155 83.817214 19.958861 -395.35154 0 1224200 -395.35164 -395.35164 6.8554922 -8.3469283 9.1025637 19.810841 -395.35164 0 1224300 -395.35165 -395.35165 1.6491569 1.840949 1.1039615 2.0025603 -395.35165 0 1224400 -395.35165 -395.35165 0.037259402 0.0020643231 0.13310178 -0.0233879 -395.35165 0 1224500 -395.35165 -395.35165 0.028839462 -0.019419415 0.063071738 0.042866062 -395.35165 0 1224581 -395.35165 -395.35165 -0.0005776955 -0.0061742686 0.002912628 0.0015285541 -395.35165 0 Loop time of 0.521055 on 1 procs for 399 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 = -395.351541072 -395.351652088 -395.351652088 Force two-norm initial, final = 0.205074 2.09816e-05 Force max component initial, final = 0.174581 7.41078e-06 Final line search alpha, max atom move = 1 7.41078e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45332 | 0.45332 | 0.45332 | 0.0 | 87.00 Neigh | 0.008487 | 0.008487 | 0.008487 | 0.0 | 1.63 Comm | 0.013722 | 0.013722 | 0.013722 | 0.0 | 2.63 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.09 Other | | 0.04494 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224581 -395.33856 -395.33856 96.255324 3.456137 116.09937 169.21047 -395.33856 0 1224600 -395.33898 -395.33898 6.8607739 1.1199987 17.139915 2.3224084 -395.33898 0 1224700 -395.33902 -395.33902 0.23575686 0.34222582 0.22767807 0.1373667 -395.33902 0 1224800 -395.33902 -395.33902 0.041428534 0.54604955 -0.3567116 -0.065052352 -395.33902 0 1224900 -395.33902 -395.33902 0.042957748 -0.019355917 0.045148143 0.10308102 -395.33902 0 1225000 -395.33902 -395.33902 0.00014801939 0.00020058629 9.4094822e-05 0.00014937705 -395.33902 0 1225061 -395.33902 -395.33902 -6.6745822e-07 -1.030465e-06 -2.1648348e-06 1.1929251e-06 -395.33902 0 Loop time of 0.650158 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.338557144 -395.339024394 -395.339024394 Force two-norm initial, final = 0.25592 4.12467e-09 Force max component initial, final = 0.203052 2.59783e-09 Final line search alpha, max atom move = 1 2.59783e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55443 | 0.55443 | 0.55443 | 0.0 | 85.28 Neigh | 0.020365 | 0.020365 | 0.020365 | 0.0 | 3.13 Comm | 0.017614 | 0.017614 | 0.017614 | 0.0 | 2.71 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.05702 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 1225061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225061 -395.30655 -395.30655 136.20229 56.031335 114.41507 238.16047 -395.30655 0 1225100 -395.30724 -395.30724 -14.786287 -24.020853 -3.1573651 -17.180642 -395.30724 0 1225200 -395.30727 -395.30727 0.85648644 0.9177478 0.37874363 1.2729679 -395.30727 0 1225300 -395.30727 -395.30727 -0.57346331 -1.1999196 -0.34807188 -0.1723984 -395.30727 0 1225400 -395.30727 -395.30727 0.011325169 0.008405344 0.013003205 0.012566959 -395.30727 0 1225500 -395.30727 -395.30727 -1.9638379e-06 -0.00011031418 0.00036037403 -0.00025595137 -395.30727 0 1225600 -395.30727 -395.30727 -1.3009497e-07 -9.7700606e-08 -7.6697968e-08 -2.1588634e-07 -395.30727 0 1225700 -395.30727 -395.30727 1.1581782e-08 7.9017283e-09 1.6880897e-09 2.5155528e-08 -395.30727 0 1225800 -395.30727 -395.30727 -1.3452476e-09 6.1249932e-09 -1.2282955e-08 2.1222193e-09 -395.30727 0 1225802 -395.30727 -395.30727 -4.5163938e-11 2.5187639e-10 1.20443e-10 -5.0781121e-10 -395.30727 0 Loop time of 0.941802 on 1 procs for 741 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 = -395.306549834 -395.307271957 -395.307271957 Force two-norm initial, final = 0.335067 1.60842e-12 Force max component initial, final = 0.285824 6.09437e-13 Final line search alpha, max atom move = 1 6.09437e-13 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80727 | 0.80727 | 0.80727 | 0.0 | 85.72 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 3.24 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.07748 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 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 : 1225802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225802 -395.25925 -395.25925 167.98838 91.321662 98.387567 314.25591 -395.25925 0 1225900 -395.26042 -395.26042 -1.5610982 -1.0129209 0.57077432 -4.241148 -395.26042 0 1226000 -395.26043 -395.26043 -0.65675297 -0.13587511 -1.916079 0.081695136 -395.26043 0 1226100 -395.26043 -395.26043 -0.38041862 -0.79715783 -0.29573065 -0.04836739 -395.26043 0 1226200 -395.26043 -395.26043 -0.016203271 -0.10998444 -0.0059166582 0.067291291 -395.26043 0 1226300 -395.26043 -395.26043 0.0013848293 0.00091805996 0.0026590153 0.0005774127 -395.26043 0 1226400 -395.26043 -395.26043 -0.001857025 -0.0011030878 -0.001672863 -0.0027951243 -395.26043 0 1226500 -395.26043 -395.26043 6.5359682e-09 -2.7755301e-07 -1.5155339e-07 4.4871431e-07 -395.26043 0 1226600 -395.26043 -395.26043 3.6027997e-09 6.8119924e-09 4.987986e-09 -9.9157943e-10 -395.26043 0 1226607 -395.26043 -395.26043 1.1667233e-08 1.1837007e-08 1.2949881e-08 1.0214811e-08 -395.26043 0 Loop time of 1.05437 on 1 procs for 805 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 = -395.259253578 -395.260428414 -395.260428414 Force two-norm initial, final = 0.422786 2.46252e-11 Force max component initial, final = 0.377206 1.55475e-11 Final line search alpha, max atom move = 1 1.55475e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8852 | 0.8852 | 0.8852 | 0.0 | 83.96 Neigh | 0.051991 | 0.051991 | 0.051991 | 0.0 | 4.93 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 2.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.08 Other | | 0.08652 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 88 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 : 1226607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226607 -395.20587 -395.20587 206.52998 142.90454 75.566476 401.11893 -395.20587 0 1226700 -395.20778 -395.20778 -3.7153838 -7.5254316 2.0997158 -5.7204355 -395.20778 0 1226800 -395.2078 -395.2078 0.26647343 0.060944784 0.56392599 0.17454952 -395.2078 0 1226900 -395.2078 -395.2078 0.38047848 0.66529936 0.25990862 0.21622745 -395.2078 0 1227000 -395.2078 -395.2078 -0.012845898 -0.031355457 0.19256432 -0.19974655 -395.2078 0 1227100 -395.2078 -395.2078 9.6097328e-05 -0.00015181386 -0.0012672029 0.0017073088 -395.2078 0 1227200 -395.2078 -395.2078 0.0059561191 0.0069398194 0.0038544175 0.0070741203 -395.2078 0 1227300 -395.2078 -395.2078 0.00030660061 0.00051926373 0.00023061164 0.00016992645 -395.2078 0 1227385 -395.2078 -395.2078 1.277573e-08 -4.5283495e-08 4.1882733e-08 4.1727952e-08 -395.2078 0 Loop time of 1.05393 on 1 procs for 778 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.205871102 -395.207797182 -395.207797182 Force two-norm initial, final = 0.534288 9.26277e-10 Force max component initial, final = 0.481566 2.14836e-10 Final line search alpha, max atom move = 0.5 1.07418e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9033 | 0.9033 | 0.9033 | 0.0 | 85.71 Neigh | 0.030319 | 0.030319 | 0.030319 | 0.0 | 2.88 Comm | 0.029553 | 0.029553 | 0.029553 | 0.0 | 2.80 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.09 Other | | 0.08968 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 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 : 1227385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227385 -395.15535 -395.15535 157.46346 102.26435 41.109282 329.01674 -395.15535 0 1227400 -395.15635 -395.15635 0.81174136 14.623937 -21.508022 9.3193097 -395.15635 0 1227500 -395.15656 -395.15656 -0.30967306 -0.66094704 0.16230038 -0.43037252 -395.15656 0 1227600 -395.15656 -395.15656 -0.018647005 0.011154178 -0.054736235 -0.012358958 -395.15656 0 1227700 -395.15656 -395.15656 -0.0033501606 -0.0043768587 -0.028471897 0.022798274 -395.15656 0 1227800 -395.15656 -395.15656 2.9899993e-05 3.7851003e-05 2.2237393e-05 2.9611583e-05 -395.15656 0 1227900 -395.15656 -395.15656 3.2326669e-08 -1.1706304e-08 -2.8226287e-08 1.369126e-07 -395.15656 0 1227996 -395.15656 -395.15656 -7.0829724e-11 -7.5175096e-10 1.3253614e-10 4.0672565e-10 -395.15656 0 Loop time of 0.782987 on 1 procs for 611 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 = -395.155346062 -395.156564271 -395.156564271 Force two-norm initial, final = 0.428264 1.71819e-12 Force max component initial, final = 0.395109 9.02882e-13 Final line search alpha, max atom move = 1 9.02882e-13 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66454 | 0.66454 | 0.66454 | 0.0 | 84.87 Neigh | 0.030964 | 0.030964 | 0.030964 | 0.0 | 3.95 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 2.79 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.10 Other | | 0.06474 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23943 ave 23943 max 23943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23943 Ave neighs/atom = 206.405 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 : 1227996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227996 -395.10796 -395.10796 85.193046 26.886674 4.1004783 224.59199 -395.10796 0 1228000 -395.10803 -395.10803 -56.807783 -120.93375 -119.44118 69.951588 -395.10803 0 1228100 -395.10845 -395.10845 -0.24205599 -0.17791754 -0.29786358 -0.25038684 -395.10845 0 1228200 -395.10845 -395.10845 -0.11430772 -0.18575174 -0.13378209 -0.023389322 -395.10845 0 1228300 -395.10845 -395.10845 -0.22615538 -0.14839333 -0.37144352 -0.15862929 -395.10845 0 1228400 -395.10845 -395.10845 0.00050757614 0.016264059 0.011330951 -0.026072281 -395.10845 0 1228479 -395.10845 -395.10845 -0.00023572483 0.0010886672 -0.0016670418 -0.00012879993 -395.10845 0 Loop time of 0.661946 on 1 procs for 483 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107956234 -395.108450836 -395.108450836 Force two-norm initial, final = 0.278119 2.41032e-06 Force max component initial, final = 0.269762 2.00274e-06 Final line search alpha, max atom move = 1 2.00274e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55512 | 0.55512 | 0.55512 | 0.0 | 83.86 Neigh | 0.031958 | 0.031958 | 0.031958 | 0.0 | 4.83 Comm | 0.019345 | 0.019345 | 0.019345 | 0.0 | 2.92 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.08 Other | | 0.05487 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 56 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 : 1228479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228479 -395.06661 -395.06661 47.513943 -10.602497 -17.429845 170.57417 -395.06661 0 1228500 -395.06681 -395.06681 -3.7748498 11.814281 -19.796163 -3.3426672 -395.06681 0 1228600 -395.06685 -395.06685 -1.1971737 -5.3921299 1.2022936 0.59831528 -395.06685 0 1228700 -395.06685 -395.06685 -0.14019772 -0.037753815 -0.31758403 -0.065255308 -395.06685 0 1228800 -395.06685 -395.06685 -0.024819349 0.02132627 -0.026396556 -0.06938776 -395.06685 0 1228900 -395.06685 -395.06685 0.0076507154 0.0033729162 0.0027650849 0.016814145 -395.06685 0 1229000 -395.06685 -395.06685 0.0022890574 0.00073816063 0.0008437722 0.0052852394 -395.06685 0 1229100 -395.06685 -395.06685 1.9646948e-05 0.00010697494 3.870602e-05 -8.6740111e-05 -395.06685 0 1229200 -395.06685 -395.06685 -1.9664602e-06 -9.0654155e-05 9.6422915e-05 -1.166814e-05 -395.06685 0 1229300 -395.06685 -395.06685 -1.7032617e-08 -1.5347858e-08 -1.7504076e-08 -1.8245916e-08 -395.06685 0 1229400 -395.06685 -395.06685 1.8194323e-08 2.7135371e-08 4.3348082e-08 -1.5900484e-08 -395.06685 0 1229457 -395.06685 -395.06685 -7.0394148e-10 -3.1543504e-10 1.9003225e-09 -3.6967118e-09 -395.06685 0 Loop time of 1.30354 on 1 procs for 978 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.06661383 -395.06685089 -395.06685089 Force two-norm initial, final = 0.209536 9.76186e-12 Force max component initial, final = 0.204904 4.4402e-12 Final line search alpha, max atom move = 1 4.4402e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 86.74 Neigh | 0.021263 | 0.021263 | 0.021263 | 0.0 | 1.63 Comm | 0.035478 | 0.035478 | 0.035478 | 0.0 | 2.72 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.08 Other | | 0.1148 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 34 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 : 1229457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229457 -395.03548 -395.03548 38.89247 -14.488532 -13.453988 144.61993 -395.03548 0 1229500 -395.0356 -395.0356 2.2613741 4.4266364 1.0191839 1.3383021 -395.0356 0 1229600 -395.03562 -395.03562 -0.083950596 0.41091155 -0.32339035 -0.33937299 -395.03562 0 1229700 -395.03562 -395.03562 -0.058573672 0.02214695 -0.14586812 -0.051999848 -395.03562 0 1229800 -395.03562 -395.03562 0.069404719 0.073839233 0.072752105 0.061622819 -395.03562 0 1229900 -395.03562 -395.03562 -1.3829304e-05 -0.00017310747 0.00027630971 -0.00014469015 -395.03562 0 1229927 -395.03562 -395.03562 5.3740567e-06 3.6254331e-06 5.2266945e-06 7.2700425e-06 -395.03562 0 Loop time of 0.607613 on 1 procs for 470 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035478408 -395.035616395 -395.035616395 Force two-norm initial, final = 0.176853 4.13327e-08 Force max component initial, final = 0.173738 8.73288e-09 Final line search alpha, max atom move = 1 8.73288e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51848 | 0.51848 | 0.51848 | 0.0 | 85.33 Neigh | 0.019603 | 0.019603 | 0.019603 | 0.0 | 3.23 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.76 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.09 Other | | 0.05212 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 36 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 : 1229927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229927 -395.01732 -395.01732 51.718963 4.8943645 15.977288 134.28524 -395.01732 0 1230000 -395.01742 -395.01742 2.6838911 1.573712 3.1714953 3.306466 -395.01742 0 1230100 -395.01742 -395.01742 -0.27232191 -0.12880664 -0.23198056 -0.45617854 -395.01742 0 1230200 -395.01742 -395.01742 -0.0017978009 0.014766602 0.01290694 -0.033066945 -395.01742 0 1230300 -395.01742 -395.01742 6.0608846e-05 0.0067331401 -0.0074748445 0.00092353092 -395.01742 0 1230311 -395.01742 -395.01742 -6.165142e-05 0.0032817099 -0.0033437134 -0.00012295076 -395.01742 0 Loop time of 0.517516 on 1 procs for 384 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01731892 -395.017420637 -395.017420637 Force two-norm initial, final = 0.163417 5.72484e-06 Force max component initial, final = 0.161332 4.01766e-06 Final line search alpha, max atom move = 1 4.01766e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 83.79 Neigh | 0.025501 | 0.025501 | 0.025501 | 0.0 | 4.93 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 2.82 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04325 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 Neighbor list builds = 38 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 : 1230311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230311 -395.01341 -395.01341 58.617333 19.962479 43.396335 112.49318 -395.01341 0 1230400 -395.01348 -395.01348 -0.11243229 -5.255591 4.144836 0.7734581 -395.01348 0 1230500 -395.01348 -395.01348 0.11416312 0.083956516 0.13650393 0.12202892 -395.01348 0 1230572 -395.01348 -395.01348 0.0011613791 0.0039880108 -0.0047445552 0.0042406817 -395.01348 0 Loop time of 0.357941 on 1 procs for 261 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013412033 -395.013477679 -395.013477679 Force two-norm initial, final = 0.147478 9.33029e-06 Force max component initial, final = 0.135161 5.7011e-06 Final line search alpha, max atom move = 1 5.7011e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30027 | 0.30027 | 0.30027 | 0.0 | 83.89 Neigh | 0.016351 | 0.016351 | 0.016351 | 0.0 | 4.57 Comm | 0.010838 | 0.010838 | 0.010838 | 0.0 | 3.03 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.08 Other | | 0.03014 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23897 ave 23897 max 23897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23897 Ave neighs/atom = 206.009 Neighbor list builds = 24 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 : 1230572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230572 -395.02289 -395.02289 31.589228 1.0279452 41.446989 52.29275 -395.02289 0 1230600 -395.02294 -395.02294 2.9493084 6.6975044 1.270219 0.88020178 -395.02294 0 1230700 -395.02294 -395.02294 -0.84810444 -0.056353828 -1.706195 -0.78176448 -395.02294 0 1230800 -395.02294 -395.02294 -0.36276041 -0.22730899 -1.4207706 0.55979834 -395.02294 0 1230900 -395.02294 -395.02294 -0.92704535 -1.4693148 -1.0745897 -0.23723145 -395.02294 0 1231000 -395.02294 -395.02294 0.056933624 0.057881279 0.091153447 0.021766147 -395.02294 0 1231100 -395.02294 -395.02294 -0.00054415789 0.00087125226 -0.0019317318 -0.00057199413 -395.02294 0 1231200 -395.02294 -395.02294 -0.00015111745 -0.00011860186 -0.0004616383 0.00012688781 -395.02294 0 1231300 -395.02294 -395.02294 1.3000122e-05 4.9855901e-06 2.1309949e-05 1.2704826e-05 -395.02294 0 1231400 -395.02294 -395.02294 2.1094178e-08 -9.2217266e-09 3.5485858e-08 3.7018403e-08 -395.02294 0 1231500 -395.02294 -395.02294 2.1440725e-10 2.6473996e-10 7.6468001e-11 3.020138e-10 -395.02294 0 1231530 -395.02294 -395.02294 1.5117819e-09 3.0166687e-09 7.9580951e-10 7.2286751e-10 -395.02294 0 Loop time of 1.20218 on 1 procs for 958 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 = -395.022890353 -395.022941121 -395.022941121 Force two-norm initial, final = 0.0833311 3.87665e-12 Force max component initial, final = 0.0628352 3.62514e-12 Final line search alpha, max atom move = 1 3.62514e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 87.93 Neigh | 0.0067625 | 0.0067625 | 0.0067625 | 0.0 | 0.56 Comm | 0.032112 | 0.032112 | 0.032112 | 0.0 | 2.67 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.105 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 1231530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231530 -395.04272 -395.04272 -27.32351 -51.806917 12.772165 -42.93578 -395.04272 0 1231600 -395.04293 -395.04293 -2.9689679 -6.9467394 1.4662822 -3.4264467 -395.04293 0 1231700 -395.04294 -395.04294 0.0322727 -0.0026277757 -0.075698799 0.17514468 -395.04294 0 1231800 -395.04294 -395.04294 0.04433707 0.09341778 0.072503448 -0.032910017 -395.04294 0 1231900 -395.04294 -395.04294 0.030718378 -0.086920859 0.403921 -0.22484501 -395.04294 0 1232000 -395.04294 -395.04294 0.0057029457 0.04874761 0.030117119 -0.061755892 -395.04294 0 1232100 -395.04294 -395.04294 0.00018557372 0.0015420372 -0.0015251195 0.00053980341 -395.04294 0 1232200 -395.04294 -395.04294 0.006026804 0.010470552 0.0026846655 0.004925194 -395.04294 0 1232300 -395.04294 -395.04294 -5.4102773e-07 2.031487e-07 -2.7991764e-07 -1.5463142e-06 -395.04294 0 1232400 -395.04294 -395.04294 -2.0829446e-08 -1.4403202e-08 -3.0484375e-08 -1.7600762e-08 -395.04294 0 1232500 -395.04294 -395.04294 1.3932995e-09 -4.454961e-09 -1.7487397e-09 1.0383599e-08 -395.04294 0 1232527 -395.04294 -395.04294 -1.1490296e-09 -1.0555357e-09 -1.955118e-09 -4.3643523e-10 -395.04294 0 Loop time of 1.2864 on 1 procs for 997 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.042724873 -395.042938054 -395.042938054 Force two-norm initial, final = 0.0939779 3.59074e-12 Force max component initial, final = 0.0622537 2.34905e-12 Final line search alpha, max atom move = 1 2.34905e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 87.19 Neigh | 0.016217 | 0.016217 | 0.016217 | 0.0 | 1.26 Comm | 0.034458 | 0.034458 | 0.034458 | 0.0 | 2.68 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.09 Other | | 0.1128 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232527 -395.06966 -395.06966 -107.85866 -124.69958 -30.105209 -168.7712 -395.06966 0 1232600 -395.07049 -395.07049 2.3450313 3.8240411 0.00033450694 3.2107183 -395.07049 0 1232700 -395.07051 -395.07051 -0.12173102 0.12406033 -0.29023144 -0.19902195 -395.07051 0 1232800 -395.07051 -395.07051 -0.080090294 -0.083846775 -0.095542736 -0.060881373 -395.07051 0 1232900 -395.07052 -395.07052 0.044106011 0.062244041 0.04126023 0.028813763 -395.07052 0 1233000 -395.07052 -395.07052 0.0045407748 0.0050358563 -0.0032261118 0.01181258 -395.07052 0 1233100 -395.07052 -395.07052 5.0924255e-05 7.8229956e-05 3.9973353e-05 3.4569456e-05 -395.07052 0 1233200 -395.07052 -395.07052 -3.2668243e-08 1.5929202e-07 -1.8840109e-07 -6.8895659e-08 -395.07052 0 1233300 -395.07052 -395.07052 2.7451346e-08 4.6683734e-08 1.5875975e-09 3.4082706e-08 -395.07052 0 1233360 -395.07052 -395.07052 7.9065924e-09 -5.8961373e-10 3.5555803e-09 2.0753811e-08 -395.07052 0 Loop time of 1.09881 on 1 procs for 833 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 = -395.069658224 -395.070515078 -395.070515078 Force two-norm initial, final = 0.266881 2.54456e-11 Force max component initial, final = 0.202791 2.49364e-11 Final line search alpha, max atom move = 1 2.49364e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94919 | 0.94919 | 0.94919 | 0.0 | 86.38 Neigh | 0.022683 | 0.022683 | 0.022683 | 0.0 | 2.06 Comm | 0.030137 | 0.030137 | 0.030137 | 0.0 | 2.74 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.09 Other | | 0.09562 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1233360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233360 -395.10261 -395.10261 -181.48012 -175.71568 -72.177481 -296.54719 -395.10261 0 1233400 -395.10434 -395.10434 0.48394295 -7.3032126 12.570932 -3.8158904 -395.10434 0 1233500 -395.10445 -395.10445 -0.76007326 -1.593417 -0.2032897 -0.48351314 -395.10445 0 1233600 -395.10445 -395.10445 -0.027157265 -0.0037916597 -0.10696482 0.029284683 -395.10445 0 1233700 -395.10445 -395.10445 -0.087008996 -0.039397268 -0.10934636 -0.11228336 -395.10445 0 1233800 -395.10445 -395.10445 -0.0023075917 -0.0010900155 -0.014143294 0.0083105347 -395.10445 0 1233900 -395.10445 -395.10445 -0.0004586646 -0.00017856319 -0.00025878366 -0.00093864696 -395.10445 0 1234000 -395.10445 -395.10445 -3.1705661e-08 1.9757916e-08 -6.6619299e-08 -4.82556e-08 -395.10445 0 1234100 -395.10445 -395.10445 5.9261329e-10 -8.7450952e-09 2.9535703e-09 7.5693648e-09 -395.10445 0 1234167 -395.10445 -395.10445 1.8975407e-09 2.689681e-09 1.4183876e-09 1.5845534e-09 -395.10445 0 Loop time of 1.02107 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102612112 -395.104452167 -395.104452167 Force two-norm initial, final = 0.438413 4.19982e-12 Force max component initial, final = 0.356247 3.23056e-12 Final line search alpha, max atom move = 1 3.23056e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86746 | 0.86746 | 0.86746 | 0.0 | 84.96 Neigh | 0.03827 | 0.03827 | 0.03827 | 0.0 | 3.75 Comm | 0.028601 | 0.028601 | 0.028601 | 0.0 | 2.80 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.08568 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 64 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 : 1234167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234167 -395.13727 -395.13727 -156.35172 -108.90382 -104.49635 -255.65499 -395.13727 0 1234200 -395.13833 -395.13833 -12.557729 -15.812848 12.742314 -34.602652 -395.13833 0 1234300 -395.13841 -395.13841 -4.1734984 -1.4650413 -3.2545821 -7.8008718 -395.13841 0 1234400 -395.13841 -395.13841 -1.2879908 -1.1294998 -1.5943811 -1.1400914 -395.13841 0 1234500 -395.13841 -395.13841 -0.81970712 -1.0480693 -0.46239696 -0.94865507 -395.13841 0 1234600 -395.13841 -395.13841 -0.010322408 -0.037757141 -0.015349834 0.022139753 -395.13841 0 1234700 -395.13841 -395.13841 -0.0022140144 -0.0022389955 -0.0017972253 -0.0026058223 -395.13841 0 1234800 -395.13841 -395.13841 1.2636455e-07 7.1968172e-06 1.1636667e-05 -1.8454391e-05 -395.13841 0 1234900 -395.13841 -395.13841 -1.286779e-07 -1.1575149e-07 -1.2826616e-07 -1.4201603e-07 -395.13841 0 1234949 -395.13841 -395.13841 -2.6695607e-09 -1.0147979e-08 3.4854889e-08 -3.2715592e-08 -395.13841 0 Loop time of 1.00361 on 1 procs for 782 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137270841 -395.13841026 -395.13841026 Force two-norm initial, final = 0.36909 5.88163e-11 Force max component initial, final = 0.307024 4.18481e-11 Final line search alpha, max atom move = 1 4.18481e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8531 | 0.8531 | 0.8531 | 0.0 | 85.00 Neigh | 0.03663 | 0.03663 | 0.03663 | 0.0 | 3.65 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 2.79 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.08 Other | | 0.08491 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 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 : 1234949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234949 -395.16265 -395.16265 -118.22529 -40.947611 -123.74872 -189.97953 -395.16265 0 1235000 -395.16323 -395.16323 -6.8788173 -3.3734347 -20.974404 3.7113869 -395.16323 0 1235100 -395.16325 -395.16325 0.7850076 0.36070448 0.83565648 1.1586618 -395.16325 0 1235200 -395.16325 -395.16325 0.29873657 0.16476478 -0.14832966 0.8797746 -395.16325 0 1235300 -395.16325 -395.16325 0.0027263134 0.00057887342 0.0023554443 0.0052446225 -395.16325 0 1235400 -395.16325 -395.16325 5.5320568e-07 -4.5964588e-06 3.0829554e-06 3.1731205e-06 -395.16325 0 1235500 -395.16325 -395.16325 1.474898e-08 -1.5161883e-08 1.6507337e-08 4.2901487e-08 -395.16325 0 1235600 -395.16325 -395.16325 7.1987398e-08 8.948327e-08 4.3580562e-08 8.2898363e-08 -395.16325 0 1235700 -395.16325 -395.16325 -1.7125859e-09 -6.5775675e-09 -9.3596047e-10 2.3757704e-09 -395.16325 0 1235800 -395.16325 -395.16325 -1.3732418e-09 -2.6621832e-09 -1.568731e-09 1.1118886e-10 -395.16325 0 1235801 -395.16325 -395.16325 -7.7140211e-10 -3.0713574e-10 4.9356338e-10 -2.500634e-09 -395.16325 0 Loop time of 1.01071 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162652726 -395.163253077 -395.163253077 Force two-norm initial, final = 0.285054 3.37138e-12 Force max component initial, final = 0.228096 3.0023e-12 Final line search alpha, max atom move = 1 3.0023e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87626 | 0.87626 | 0.87626 | 0.0 | 86.70 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 1.88 Comm | 0.027978 | 0.027978 | 0.027978 | 0.0 | 2.77 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.09 Other | | 0.08635 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 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 : 1235801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235801 -395.17474 -395.17474 -71.275388 39.485825 -119.4662 -133.84579 -395.17474 0 1235900 -395.17506 -395.17506 -0.92484761 -1.1592444 -0.68775863 -0.92753983 -395.17506 0 1236000 -395.17506 -395.17506 0.033591897 -0.024814242 -0.017111911 0.14270185 -395.17506 0 1236100 -395.17506 -395.17506 -0.0019336956 0.001925976 0.026838148 -0.034565211 -395.17506 0 1236200 -395.17506 -395.17506 0.00014685292 0.005137608 -0.0038796742 -0.00081737507 -395.17506 0 1236300 -395.17506 -395.17506 2.0006166e-06 1.7975011e-06 2.1277721e-06 2.0765767e-06 -395.17506 0 1236400 -395.17506 -395.17506 -1.0033158e-08 -1.6050486e-08 -9.0548651e-09 -4.9941239e-09 -395.17506 0 1236500 -395.17506 -395.17506 1.7830848e-09 2.9167532e-09 9.6543524e-10 1.467066e-09 -395.17506 0 1236531 -395.17506 -395.17506 -2.6134947e-09 -5.9488644e-09 1.0395256e-09 -2.9311453e-09 -395.17506 0 Loop time of 0.908089 on 1 procs for 730 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 = -395.174737863 -395.175062795 -395.175062795 Force two-norm initial, final = 0.225553 8.2405e-12 Force max component initial, final = 0.160671 7.13916e-12 Final line search alpha, max atom move = 1 7.13916e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77636 | 0.77636 | 0.77636 | 0.0 | 85.49 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 2.83 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 2.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.08 Other | | 0.0787 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 Neighbor list builds = 46 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 : 1236531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236531 -395.17317 -395.17317 31.983011 199.76431 -87.567938 -16.247338 -395.17317 0 1236600 -395.17325 -395.17325 -0.32865059 -0.55720083 0.0179955 -0.44674644 -395.17325 0 1236700 -395.17325 -395.17325 -1.0436238 -1.6059178 -0.83214406 -0.69280968 -395.17325 0 1236800 -395.17325 -395.17325 0.0061958158 -0.0091876723 0.046925792 -0.019150672 -395.17325 0 1236900 -395.17325 -395.17325 3.070465e-07 -0.0002218078 0.00010380435 0.00011892458 -395.17325 0 1237000 -395.17325 -395.17325 -1.6887937e-07 -2.1476713e-07 -8.7672856e-08 -2.0419813e-07 -395.17325 0 1237098 -395.17325 -395.17325 -3.4620571e-12 -8.5584123e-09 1.7909743e-10 8.3689287e-09 -395.17325 0 Loop time of 0.688028 on 1 procs for 567 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 = -395.17316608 -395.173247536 -395.173247536 Force two-norm initial, final = 0.262985 1.44184e-11 Force max component initial, final = 0.239771 1.02698e-11 Final line search alpha, max atom move = 1 1.02698e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60239 | 0.60239 | 0.60239 | 0.0 | 87.55 Neigh | 0.0043001 | 0.0043001 | 0.0043001 | 0.0 | 0.62 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.69 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.09 Other | | 0.06215 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 1237098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237098 -395.15826 -395.15826 129.02292 314.93241 -59.094369 131.23072 -395.15826 0 1237100 -395.15835 -395.15835 -33.579006 -38.97876 -26.828399 -34.929859 -395.15835 0 1237200 -395.15872 -395.15872 0.94848998 -2.2027045 6.6827976 -1.6346231 -395.15872 0 1237300 -395.15872 -395.15872 -0.6340276 -1.7163295 -0.29651839 0.11076505 -395.15872 0 1237400 -395.15872 -395.15872 -0.33367473 -0.62996666 0.081768592 -0.45282612 -395.15872 0 1237500 -395.15872 -395.15872 -0.0059636262 -0.0038048391 0.0070352524 -0.021121292 -395.15872 0 1237600 -395.15872 -395.15872 0.0015776734 -0.00055107189 -0.0014446551 0.0067287472 -395.15872 0 1237700 -395.15872 -395.15872 0.00012670388 -0.00046980569 -2.6380661e-05 0.00087629798 -395.15872 0 1237800 -395.15872 -395.15872 -2.5247356e-05 -3.8946466e-05 0.00019609771 -0.00023289331 -395.15872 0 1237900 -395.15872 -395.15872 -1.8403695e-08 8.6766748e-08 -1.2441057e-07 -1.756726e-08 -395.15872 0 1238000 -395.15872 -395.15872 -2.5424459e-08 -2.0051987e-08 -1.4366471e-08 -4.1854919e-08 -395.15872 0 1238100 -395.15872 -395.15872 -1.2706108e-08 -1.1701408e-08 -1.2066106e-08 -1.435081e-08 -395.15872 0 1238200 -395.15872 -395.15872 2.4579692e-09 -1.4924829e-08 1.4905341e-08 7.3933954e-09 -395.15872 0 1238214 -395.15872 -395.15872 4.846296e-10 1.5279457e-09 2.7603058e-09 -2.8343627e-09 -395.15872 0 Loop time of 1.4429 on 1 procs for 1116 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 = -395.158263104 -395.158721676 -395.158721676 Force two-norm initial, final = 0.418863 5.61818e-12 Force max component initial, final = 0.378018 3.40257e-12 Final line search alpha, max atom move = 1 3.40257e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 86.41 Neigh | 0.028303 | 0.028303 | 0.028303 | 0.0 | 1.96 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 2.77 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.09 Other | | 0.1262 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 1238214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238214 -395.13349 -395.13349 156.36927 304.47238 -54.988112 219.62355 -395.13349 0 1238300 -395.13455 -395.13455 -2.5131116 8.8622003 -10.645396 -5.7561388 -395.13455 0 1238400 -395.13456 -395.13456 -1.0957712 -1.0578177 -0.66125041 -1.5682456 -395.13456 0 1238500 -395.13456 -395.13456 0.010320975 0.053179023 0.51026075 -0.53247685 -395.13456 0 1238600 -395.13456 -395.13456 0.0097460909 0.017636768 0.0091383912 0.0024631138 -395.13456 0 1238700 -395.13456 -395.13456 -0.014849306 -0.013456045 -0.033910016 0.002818142 -395.13456 0 1238800 -395.13456 -395.13456 1.970187e-05 -1.5281621e-05 5.4919255e-05 1.9467976e-05 -395.13456 0 1238900 -395.13456 -395.13456 -6.1968261e-08 7.297744e-07 -3.7060304e-07 -5.4507615e-07 -395.13456 0 1239000 -395.13456 -395.13456 -2.7069072e-09 -3.571504e-09 -1.7245184e-09 -2.8246993e-09 -395.13456 0 1239100 -395.13456 -395.13456 2.0206836e-08 1.0867258e-08 1.8294702e-08 3.145855e-08 -395.13456 0 1239139 -395.13456 -395.13456 1.3017319e-09 -7.1098299e-11 1.0913494e-09 2.8849446e-09 -395.13456 0 Loop time of 1.19004 on 1 procs for 925 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133494413 -395.134562425 -395.134562425 Force two-norm initial, final = 0.463508 5.41831e-12 Force max component initial, final = 0.36554 3.46388e-12 Final line search alpha, max atom move = 1 3.46388e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 85.76 Neigh | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.78 Comm | 0.033034 | 0.033034 | 0.033034 | 0.0 | 2.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.09 Other | | 0.1021 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 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 : 1239139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239139 -395.10184 -395.10184 150.06054 243.12834 -49.181048 256.23433 -395.10184 0 1239200 -395.10319 -395.10319 -1.7693797 -3.4313584 -2.4560021 0.57922154 -395.10319 0 1239300 -395.10324 -395.10324 1.3650206 2.7814866 1.0999621 0.21361326 -395.10324 0 1239400 -395.10324 -395.10324 1.0737356 1.5838033 2.1354846 -0.49808111 -395.10324 0 1239500 -395.10324 -395.10324 0.10291759 0.65596701 -0.10222651 -0.24498771 -395.10324 0 1239600 -395.10324 -395.10324 -0.029212691 -0.07840507 -0.04990103 0.040668027 -395.10324 0 1239700 -395.10324 -395.10324 -0.046902691 0.05971236 -0.15353747 -0.046882966 -395.10324 0 1239800 -395.10324 -395.10324 -0.056325224 -0.055666746 0.05097439 -0.16428332 -395.10324 0 1239900 -395.10324 -395.10324 -0.00060200443 0.0088947098 -0.022302472 0.011601749 -395.10324 0 1240000 -395.10324 -395.10324 -0.00012645739 -0.00021962624 -9.4479074e-05 -6.5266871e-05 -395.10324 0 1240100 -395.10324 -395.10324 -3.6447664e-06 -3.5733685e-06 -3.6350983e-06 -3.7258324e-06 -395.10324 0 1240200 -395.10324 -395.10324 2.6028898e-09 8.5625281e-10 2.3478542e-10 6.7176312e-09 -395.10324 0 1240252 -395.10324 -395.10324 -1.0622453e-08 -7.7584829e-09 -1.0447542e-08 -1.3661334e-08 -395.10324 0 Loop time of 1.44828 on 1 procs for 1113 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 = -395.101841674 -395.103243398 -395.103243398 Force two-norm initial, final = 0.440701 2.54458e-11 Force max component initial, final = 0.307713 1.64064e-11 Final line search alpha, max atom move = 1 1.64064e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 85.15 Neigh | 0.047282 | 0.047282 | 0.047282 | 0.0 | 3.26 Comm | 0.041446 | 0.041446 | 0.041446 | 0.0 | 2.86 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.08 Other | | 0.1248 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 74 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 : 1240252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240252 -395.06317 -395.06317 106.84463 106.44647 -30.561671 244.64909 -395.06317 0 1240300 -395.06447 -395.06447 52.353349 37.807442 64.469892 54.782712 -395.06447 0 1240400 -395.06451 -395.06451 2.3325073 2.0571116 1.8005845 3.1398258 -395.06451 0 1240500 -395.06452 -395.06452 0.060149651 0.14707834 -0.0058257508 0.039196362 -395.06452 0 1240600 -395.06452 -395.06452 0.10492893 0.12640795 0.06117401 0.12720482 -395.06452 0 1240700 -395.06452 -395.06452 0.00011073031 0.0011941594 0.00051591176 -0.0013778802 -395.06452 0 1240800 -395.06452 -395.06452 0.00013716895 0.00035682276 -0.0006442059 0.00069888998 -395.06452 0 1240900 -395.06452 -395.06452 -2.2630607e-05 -1.7287629e-05 -3.8371128e-05 -1.2233062e-05 -395.06452 0 1241000 -395.06452 -395.06452 -2.3622136e-07 -7.502675e-07 4.894375e-07 -4.4783407e-07 -395.06452 0 1241100 -395.06452 -395.06452 2.8693026e-09 -1.5233174e-09 3.8543207e-09 6.2769045e-09 -395.06452 0 1241135 -395.06452 -395.06452 -6.4504238e-09 -8.0197801e-09 -4.5977608e-09 -6.7337303e-09 -395.06452 0 Loop time of 1.17014 on 1 procs for 883 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063170459 -395.064515364 -395.064515364 Force two-norm initial, final = 0.340006 1.38569e-11 Force max component initial, final = 0.29388 9.63518e-12 Final line search alpha, max atom move = 1 9.63518e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 85.49 Neigh | 0.034163 | 0.034163 | 0.034163 | 0.0 | 2.92 Comm | 0.032712 | 0.032712 | 0.032712 | 0.0 | 2.80 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.1017 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 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 : 1241135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241135 -395.0162 -395.0162 31.645996 -106.45462 -10.802912 212.19552 -395.0162 0 1241200 -395.01739 -395.01739 3.0695726 4.1804328 2.4908727 2.5374124 -395.01739 0 1241300 -395.01742 -395.01742 1.0993837 1.2190853 1.4173805 0.66168516 -395.01742 0 1241400 -395.01742 -395.01742 -0.012261338 -0.006300623 -0.0090785589 -0.021404833 -395.01742 0 1241500 -395.01742 -395.01742 -7.1879539e-06 2.0772727e-05 -7.1434943e-05 2.9098355e-05 -395.01742 0 1241518 -395.01742 -395.01742 0.00060133562 0.0011589544 0.00023515207 0.0004099004 -395.01742 0 Loop time of 0.502848 on 1 procs for 383 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016197637 -395.017424128 -395.017424128 Force two-norm initial, final = 0.304084 1.75021e-06 Force max component initial, final = 0.254948 1.39292e-06 Final line search alpha, max atom move = 1 1.39292e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42032 | 0.42032 | 0.42032 | 0.0 | 83.59 Neigh | 0.025508 | 0.025508 | 0.025508 | 0.0 | 5.07 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.08 Other | | 0.04204 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 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 : 1241518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241518 -394.96171 -394.96171 5.6394082 -239.24584 11.775101 244.38896 -394.96171 0 1241600 -394.96352 -394.96352 -16.867638 -34.669005 -1.4460825 -14.487826 -394.96352 0 1241700 -394.96354 -394.96354 0.29886389 0.0626775 0.36003247 0.47388171 -394.96354 0 1241800 -394.96354 -394.96354 0.42207033 0.466291 0.39104395 0.40887604 -394.96354 0 1241900 -394.96354 -394.96354 0.057836834 0.089198189 0.089669128 -0.0053568133 -394.96354 0 1242000 -394.96354 -394.96354 0.13897106 0.073399696 0.32782643 0.015687066 -394.96354 0 1242100 -394.96354 -394.96354 0.00257888 0.0033902847 0.02175887 -0.017412514 -394.96354 0 1242200 -394.96354 -394.96354 -0.005714311 -0.0073248875 -0.0045895279 -0.0052285177 -394.96354 0 1242300 -394.96354 -394.96354 1.1075894e-06 -2.4923087e-05 2.2162215e-05 6.0836401e-06 -394.96354 0 1242400 -394.96354 -394.96354 -8.5113965e-09 -8.6450448e-09 -1.0161042e-08 -6.7281022e-09 -394.96354 0 1242495 -394.96354 -394.96354 6.712535e-10 4.061127e-10 1.4655238e-09 1.4212399e-10 -394.96354 0 Loop time of 1.25489 on 1 procs for 977 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.96171208 -394.963540298 -394.963540298 Force two-norm initial, final = 0.428847 2.57807e-12 Force max component initial, final = 0.293658 1.76089e-12 Final line search alpha, max atom move = 1 1.76089e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 86.00 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 2.42 Comm | 0.034831 | 0.034831 | 0.034831 | 0.0 | 2.78 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.09 Other | | 0.1092 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 56 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 : 1242495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242495 -394.90647 -394.90647 73.743553 -157.2177 33.095898 345.35246 -394.90647 0 1242500 -394.9084 -394.9084 -653.53489 -900.66039 -591.30643 -468.63786 -394.9084 0 1242600 -394.90965 -394.90965 -6.1924904 -23.679367 -1.5639776 6.6658738 -394.90965 0 1242700 -394.90966 -394.90966 -0.12608721 -0.66231244 0.33974366 -0.055692858 -394.90966 0 1242800 -394.90966 -394.90966 0.16541474 0.047905406 0.12691249 0.32142633 -394.90966 0 1242900 -394.90966 -394.90966 -0.030087398 -0.033725547 -0.051752777 -0.0047838709 -394.90966 0 1242998 -394.90966 -394.90966 -0.0014380403 0.0039713034 0.001309587 -0.0095950115 -394.90966 0 Loop time of 0.665226 on 1 procs for 503 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 = -394.906474779 -394.909658654 -394.909658654 Force two-norm initial, final = 0.484161 2.44633e-05 Force max component initial, final = 0.415021 1.15285e-05 Final line search alpha, max atom move = 1 1.15285e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55899 | 0.55899 | 0.55899 | 0.0 | 84.03 Neigh | 0.030181 | 0.030181 | 0.030181 | 0.0 | 4.54 Comm | 0.019171 | 0.019171 | 0.019171 | 0.0 | 2.88 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.08 Other | | 0.05625 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242998 -394.93182 -394.93182 -77.867346 -50.396835 28.530786 -211.73599 -394.93182 0 1243000 -394.93186 -394.93186 -22.262577 -27.328063 -29.36976 -10.089909 -394.93186 0 1243100 -394.93241 -394.93241 1.84639 -0.99966789 -4.2688413 10.807679 -394.93241 0 1243200 -394.93241 -394.93241 -0.70429854 -0.86386056 -1.7156217 0.46658663 -394.93241 0 1243300 -394.93241 -394.93241 -0.29211538 -0.70285075 -0.05028276 -0.12321261 -394.93241 0 1243400 -394.93241 -394.93241 -0.0043884457 -0.0036959028 -0.00052521633 -0.008944218 -394.93241 0 1243500 -394.93241 -394.93241 -0.013481744 -0.014314572 -0.012950693 -0.013179966 -394.93241 0 1243600 -394.93241 -394.93241 1.4679433e-05 -8.4134031e-05 -1.21886e-05 0.00014036093 -394.93241 0 1243700 -394.93241 -394.93241 1.0329059e-05 4.1703914e-06 -1.6851757e-05 4.3668543e-05 -394.93241 0 1243800 -394.93241 -394.93241 4.5255688e-09 5.3835393e-08 -1.494675e-07 1.0920882e-07 -394.93241 0 1243900 -394.93241 -394.93241 -5.7912254e-10 2.7280434e-10 -2.5993954e-10 -1.7502324e-09 -394.93241 0 1243936 -394.93241 -394.93241 7.7664566e-09 7.4153651e-09 9.8284637e-09 6.055541e-09 -394.93241 0 Loop time of 1.21822 on 1 procs for 938 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 = -394.931817723 -394.932413791 -394.932413791 Force two-norm initial, final = 0.269638 1.67909e-11 Force max component initial, final = 0.254512 1.18113e-11 Final line search alpha, max atom move = 1 1.18113e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 84.92 Neigh | 0.044058 | 0.044058 | 0.044058 | 0.0 | 3.62 Comm | 0.034436 | 0.034436 | 0.034436 | 0.0 | 2.83 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.09 Other | | 0.1039 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 72 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 : 1243936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243936 -394.8819 -394.8819 106.54898 -49.993038 14.244084 355.39589 -394.8819 0 1244000 -394.8848 -394.8848 -3.6506339 -35.529279 -3.5152479 28.092625 -394.8848 0 1244100 -394.88485 -394.88485 0.4121131 0.96927475 -0.15058595 0.4176505 -394.88485 0 1244200 -394.88485 -394.88485 0.38840517 0.87253968 0.70949431 -0.41681849 -394.88485 0 1244300 -394.88485 -394.88485 0.18330687 0.56119154 0.36897211 -0.38024304 -394.88485 0 1244400 -394.88485 -394.88485 0.059994843 0.082291844 0.095203727 0.0024889593 -394.88485 0 1244500 -394.88485 -394.88485 0.0016164684 0.0022605147 0.00016215511 0.0024267355 -394.88485 0 1244600 -394.88485 -394.88485 4.4564675e-06 -2.3957563e-06 -6.5703254e-06 2.2335484e-05 -394.88485 0 1244700 -394.88485 -394.88485 2.2877989e-08 1.5820921e-08 3.2643352e-08 2.0169693e-08 -394.88485 0 1244774 -394.88485 -394.88485 -4.2438932e-09 -1.5279212e-08 3.2705439e-10 2.2204779e-09 -394.88485 0 Loop time of 1.10935 on 1 procs for 838 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881899985 -394.884847597 -394.884847597 Force two-norm initial, final = 0.458836 1.87985e-11 Force max component initial, final = 0.427124 1.83711e-11 Final line search alpha, max atom move = 1 1.83711e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93639 | 0.93639 | 0.93639 | 0.0 | 84.41 Neigh | 0.046118 | 0.046118 | 0.046118 | 0.0 | 4.16 Comm | 0.031755 | 0.031755 | 0.031755 | 0.0 | 2.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.09 Other | | 0.09388 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 Neighbor list builds = 77 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 : 1244774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244774 -394.83945 -394.83945 103.9191 -16.386085 5.9719719 322.17141 -394.83945 0 1244800 -394.84154 -394.84154 -43.524088 -31.4868 -67.728228 -31.357237 -394.84154 0 1244900 -394.84171 -394.84171 2.7809508 3.4338241 2.4521009 2.4569273 -394.84171 0 1245000 -394.84172 -394.84172 -0.013277082 -0.12707798 -0.13318239 0.22042913 -394.84172 0 1245100 -394.84172 -394.84172 -0.0012266777 0.00050079086 -0.0010496752 -0.0031311488 -394.84172 0 1245183 -394.84172 -394.84172 -0.00034763353 0.0017208295 -0.0021267691 -0.00063696102 -394.84172 0 Loop time of 0.581272 on 1 procs for 409 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839451835 -394.841718026 -394.841718026 Force two-norm initial, final = 0.411503 3.60941e-06 Force max component initial, final = 0.387295 2.55717e-06 Final line search alpha, max atom move = 1 2.55717e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46292 | 0.46292 | 0.46292 | 0.0 | 79.64 Neigh | 0.054507 | 0.054507 | 0.054507 | 0.0 | 9.38 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.01 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.08 Other | | 0.0458 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245183 -394.80113 -394.80113 110.51354 6.7413839 -0.34285302 325.14208 -394.80113 0 1245200 -394.80288 -394.80288 -29.235326 -56.777237 48.224214 -79.152956 -394.80288 0 1245300 -394.80314 -394.80314 -14.708077 -29.465688 -9.5328652 -5.1256779 -394.80314 0 1245400 -394.80314 -394.80314 0.46232372 -0.074984022 0.059990894 1.4019643 -394.80314 0 1245500 -394.80314 -394.80314 0.15773618 0.070092185 -0.016488894 0.41960524 -394.80314 0 1245600 -394.80314 -394.80314 0.098778183 0.076835957 0.11669463 0.10280396 -394.80314 0 1245658 -394.80314 -394.80314 0.00038780109 0.0015224872 0.00035019304 -0.00070927702 -394.80314 0 Loop time of 0.678585 on 1 procs for 475 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801130815 -394.803144593 -394.803144593 Force two-norm initial, final = 0.411082 2.17302e-06 Force max component initial, final = 0.390957 1.83123e-06 Final line search alpha, max atom move = 1 1.83123e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5438 | 0.5438 | 0.5438 | 0.0 | 80.14 Neigh | 0.058891 | 0.058891 | 0.058891 | 0.0 | 8.68 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.08 Other | | 0.0547 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245658 -394.76847 -394.76847 118.89351 30.58185 -5.7516127 331.8503 -394.76847 0 1245700 -394.77016 -394.77016 29.432572 24.166606 29.718087 34.413023 -394.77016 0 1245800 -394.77027 -394.77027 -2.2150929 -2.9434817 -0.89206667 -2.8097304 -394.77027 0 1245900 -394.77027 -394.77027 0.92103285 0.73782492 1.5535032 0.47177048 -394.77027 0 1246000 -394.77027 -394.77027 0.023342509 -0.0025754204 0.59097739 -0.51837444 -394.77027 0 1246100 -394.77027 -394.77027 -0.1278658 -0.38570289 0.33208038 -0.32997489 -394.77027 0 1246200 -394.77027 -394.77027 -0.063484391 -0.27458973 -0.12948804 0.2136246 -394.77027 0 1246300 -394.77027 -394.77027 0.18958458 0.23596887 0.11404135 0.21874351 -394.77027 0 1246400 -394.77027 -394.77027 0.029489192 0.014370381 0.040678665 0.03341853 -394.77027 0 1246500 -394.77027 -394.77027 -0.0025918184 -0.001904653 -0.0023234558 -0.0035473463 -394.77027 0 1246600 -394.77027 -394.77027 -4.779816e-05 -2.1484775e-05 -7.078158e-05 -5.1128125e-05 -394.77027 0 1246700 -394.77027 -394.77027 -7.5106136e-06 4.7675882e-06 -1.9768436e-05 -7.5309934e-06 -394.77027 0 1246797 -394.77027 -394.77027 4.2808384e-07 4.1954968e-07 4.2663522e-07 4.3806663e-07 -394.77027 0 Loop time of 1.45553 on 1 procs for 1139 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768473663 -394.770270922 -394.770270922 Force two-norm initial, final = 0.417155 8.95025e-10 Force max component initial, final = 0.399117 5.26827e-10 Final line search alpha, max atom move = 1 5.26827e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 85.72 Neigh | 0.039874 | 0.039874 | 0.039874 | 0.0 | 2.74 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 2.76 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.08 Other | | 0.1263 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 66 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 : 1246797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246797 -394.7427 -394.7427 123.72516 61.573199 -8.7363449 318.33863 -394.7427 0 1246800 -394.74279 -394.74279 90.223608 83.541911 81.207261 105.92165 -394.74279 0 1246900 -394.74412 -394.74412 -2.2662868 -3.1046344 -1.9185279 -1.7756982 -394.74412 0 1247000 -394.74415 -394.74415 -0.42319077 -0.33989661 -0.3111635 -0.61851221 -394.74415 0 1247100 -394.74415 -394.74415 -0.036388828 0.011709322 -0.017081659 -0.10379415 -394.74415 0 1247200 -394.74415 -394.74415 -0.0010335066 -0.00080467262 0.0016392658 -0.0039351128 -394.74415 0 1247243 -394.74415 -394.74415 0.00013470893 0.001749935 -0.00082521937 -0.00052058882 -394.74415 0 Loop time of 0.605429 on 1 procs for 446 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.742696945 -394.744150457 -394.744150457 Force two-norm initial, final = 0.402704 4.83641e-06 Force max component initial, final = 0.38296 2.10564e-06 Final line search alpha, max atom move = 1 2.10564e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49887 | 0.49887 | 0.49887 | 0.0 | 82.40 Neigh | 0.036491 | 0.036491 | 0.036491 | 0.0 | 6.03 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 2.86 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.08 Other | | 0.05217 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 63 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 : 1247243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247243 -394.72421 -394.72421 118.26201 86.79527 -9.2758838 277.26665 -394.72421 0 1247300 -394.72515 -394.72515 -17.940402 -18.645653 -28.099582 -7.07597 -394.72515 0 1247400 -394.7252 -394.7252 0.11138711 0.44339978 -0.019323842 -0.089914605 -394.7252 0 1247500 -394.7252 -394.7252 0.021484126 0.11954409 -0.0095113017 -0.045580405 -394.7252 0 1247600 -394.7252 -394.7252 0.041858465 0.039970399 0.047165951 0.038439045 -394.7252 0 1247700 -394.7252 -394.7252 0.00017221879 -0.0029307964 0.0016610081 0.0017864447 -394.7252 0 1247800 -394.7252 -394.7252 3.8869373e-06 -4.6425552e-05 -3.0844907e-05 8.8931271e-05 -394.7252 0 1247900 -394.7252 -394.7252 2.5650565e-09 1.9961143e-08 -3.655752e-08 2.4291547e-08 -394.7252 0 1247995 -394.7252 -394.7252 -1.5083509e-09 9.6140373e-10 -3.5758733e-09 -1.9105832e-09 -394.7252 0 Loop time of 0.965871 on 1 procs for 752 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724212365 -394.725198861 -394.725198861 Force two-norm initial, final = 0.35837 1.64584e-11 Force max component initial, final = 0.333631 4.30416e-12 Final line search alpha, max atom move = 1 4.30416e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81933 | 0.81933 | 0.81933 | 0.0 | 84.83 Neigh | 0.037933 | 0.037933 | 0.037933 | 0.0 | 3.93 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 2.82 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.08 Other | | 0.08041 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247995 -394.7129 -394.7129 95.220956 89.025733 -8.9254505 205.56258 -394.7129 0 1248000 -394.71303 -394.71303 127.91367 42.676874 1.6139943 339.45016 -394.71303 0 1248100 -394.71337 -394.71337 4.6572605 4.4217398 4.8045996 4.7454422 -394.71337 0 1248200 -394.71338 -394.71338 0.77122227 1.5933806 -1.328474 2.0487603 -394.71338 0 1248300 -394.71338 -394.71338 -0.0099659148 -0.18929762 0.36985999 -0.21046012 -394.71338 0 1248400 -394.71338 -394.71338 -0.086619339 -0.21338465 -0.0079081257 -0.038565241 -394.71338 0 1248500 -394.71338 -394.71338 -0.047902472 -0.012948719 -0.069545034 -0.061213663 -394.71338 0 1248600 -394.71338 -394.71338 -0.050113272 -0.10554853 -0.022172975 -0.022618312 -394.71338 0 1248700 -394.71338 -394.71338 -0.028898191 -0.028525948 -0.03315405 -0.025014574 -394.71338 0 1248800 -394.71338 -394.71338 0.00010067969 -0.00027791278 2.2465261e-05 0.00055748658 -394.71338 0 1248900 -394.71338 -394.71338 -1.5453415e-07 -2.0282796e-07 -1.1018571e-07 -1.5058877e-07 -394.71338 0 1249000 -394.71338 -394.71338 -1.4553837e-08 -1.8622014e-08 -1.2640551e-08 -1.2398946e-08 -394.71338 0 1249064 -394.71338 -394.71338 3.1263778e-09 3.2304944e-09 2.9390144e-09 3.2096248e-09 -394.71338 0 Loop time of 1.3466 on 1 procs for 1069 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.712899258 -394.713384508 -394.713384508 Force two-norm initial, final = 0.274651 7.51588e-12 Force max component initial, final = 0.247406 3.88845e-12 Final line search alpha, max atom move = 1 3.88845e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 86.71 Neigh | 0.027522 | 0.027522 | 0.027522 | 0.0 | 2.04 Comm | 0.03617 | 0.03617 | 0.03617 | 0.0 | 2.69 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.09 Other | | 0.1139 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 50 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 : 1249064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249064 -394.70826 -394.70826 48.531827 54.60222 -12.129916 103.12318 -394.70826 0 1249100 -394.70836 -394.70836 5.0984978 4.4603447 4.738184 6.0969647 -394.70836 0 1249200 -394.70837 -394.70837 -0.53865095 -0.51543372 -0.16762694 -0.9328922 -394.70837 0 1249300 -394.70837 -394.70837 0.14448053 -0.036123774 -0.06311025 0.53267563 -394.70837 0 1249400 -394.70837 -394.70837 -0.093392671 -0.076552685 -0.11750762 -0.086117702 -394.70837 0 1249500 -394.70837 -394.70837 -1.0875236e-06 1.4439451e-05 -2.0031487e-05 2.3294652e-06 -394.70837 0 1249600 -394.70837 -394.70837 -7.9980947e-08 -1.3485221e-07 -2.4063285e-08 -8.1027347e-08 -394.70837 0 1249700 -394.70837 -394.70837 1.1486989e-08 9.4993551e-09 1.7966628e-08 6.9949844e-09 -394.70837 0 1249753 -394.70837 -394.70837 -3.0943187e-09 -5.7873199e-09 5.2729646e-09 -8.7686008e-09 -394.70837 0 Loop time of 0.907652 on 1 procs for 689 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708263129 -394.708370111 -394.708370111 Force two-norm initial, final = 0.142825 1.94235e-11 Force max component initial, final = 0.124136 1.05552e-11 Final line search alpha, max atom move = 1 1.05552e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78928 | 0.78928 | 0.78928 | 0.0 | 86.96 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 1.49 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.67 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.12 Other | | 0.07926 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1249753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249753 -394.70987 -394.70987 -7.5739671 1.2477321 -16.567823 -7.4018099 -394.70987 0 1249800 -394.7099 -394.7099 -2.3351793 -6.2888998 -0.78510965 0.068471465 -394.7099 0 1249900 -394.7099 -394.7099 -0.8220487 0.49010188 -1.6892975 -1.2669505 -394.7099 0 1250000 -394.7099 -394.7099 -0.35604228 -1.0343032 -0.049401881 0.015578196 -394.7099 0 1250100 -394.7099 -394.7099 -0.480242 -0.41015158 -0.27855925 -0.75201515 -394.7099 0 1250200 -394.7099 -394.7099 -0.061024978 -0.13218927 0.070772959 -0.12165862 -394.7099 0 1250300 -394.7099 -394.7099 -0.0053778582 0.0086595911 -0.010737496 -0.014055669 -394.7099 0 1250400 -394.7099 -394.7099 -0.0023109585 -0.0026979207 -0.0018213891 -0.0024135656 -394.7099 0 1250500 -394.7099 -394.7099 -0.00064718364 -0.00057121771 -0.00075235161 -0.00061798162 -394.7099 0 1250600 -394.7099 -394.7099 4.6358399e-07 1.3822731e-06 7.9505238e-07 -7.8657352e-07 -394.7099 0 1250700 -394.7099 -394.7099 3.80078e-10 -3.0300777e-09 1.5316568e-09 2.6386549e-09 -394.7099 0 1250762 -394.7099 -394.7099 2.6603183e-10 -7.2361887e-10 -4.8321894e-10 2.0049333e-09 -394.7099 0 Loop time of 1.26495 on 1 procs for 1009 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 = -394.709867678 -394.709902727 -394.709902727 Force two-norm initial, final = 0.0279359 2.93628e-12 Force max component initial, final = 0.0199454 2.41361e-12 Final line search alpha, max atom move = 1 2.41361e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 88.40 Neigh | 0.002378 | 0.002378 | 0.002378 | 0.0 | 0.19 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 2.66 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.09 Other | | 0.1094 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1250762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250762 -394.718 -394.718 -48.647483 -30.903319 -12.153732 -102.8854 -394.718 0 1250800 -394.71826 -394.71826 -1.7405452 -2.2548875 -3.4195285 0.45278051 -394.71826 0 1250900 -394.71828 -394.71828 0.084809675 0.23863092 -0.24421359 0.2600117 -394.71828 0 1250993 -394.71828 -394.71828 -0.056750892 -0.073449677 0.049680196 -0.14648319 -394.71828 0 Loop time of 0.314581 on 1 procs for 231 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 = -394.718002912 -394.71827715 -394.71827715 Force two-norm initial, final = 0.137436 0.000251874 Force max component initial, final = 0.123857 0.000176339 Final line search alpha, max atom move = 1 0.000176339 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25917 | 0.25917 | 0.25917 | 0.0 | 82.38 Neigh | 0.019995 | 0.019995 | 0.019995 | 0.0 | 6.36 Comm | 0.0090206 | 0.0090206 | 0.0090206 | 0.0 | 2.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.08 Other | | 0.0261 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250993 -394.73348 -394.73348 -74.423574 -37.581864 -2.4965234 -183.19234 -394.73348 0 1251000 -394.73397 -394.73397 -22.75752 -15.751977 -27.039098 -25.481484 -394.73397 0 1251100 -394.73419 -394.73419 -6.8874963 -12.374763 -1.5116566 -6.7760693 -394.73419 0 1251200 -394.73419 -394.73419 -0.57056653 -0.27377557 -0.096484212 -1.3414398 -394.73419 0 1251300 -394.73419 -394.73419 -0.088686846 -0.029959594 -0.13975346 -0.096347484 -394.73419 0 1251400 -394.73419 -394.73419 0.09691455 0.12796329 -0.10161025 0.2643906 -394.73419 0 1251500 -394.73419 -394.73419 0.0068938478 0.0074122719 0.0051324921 0.0081367794 -394.73419 0 1251600 -394.73419 -394.73419 0.00021461317 0.00016015085 -5.3301204e-05 0.00053698986 -394.73419 0 1251642 -394.73419 -394.73419 2.6358669e-07 -3.2867338e-06 2.8079379e-05 -2.4001885e-05 -394.73419 0 Loop time of 0.835061 on 1 procs for 649 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 = -394.733481744 -394.734194622 -394.734194622 Force two-norm initial, final = 0.235275 4.80325e-08 Force max component initial, final = 0.220509 3.3792e-08 Final line search alpha, max atom move = 1 3.3792e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71694 | 0.71694 | 0.71694 | 0.0 | 85.86 Neigh | 0.026073 | 0.026073 | 0.026073 | 0.0 | 3.12 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 2.71 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.08 Other | | 0.06857 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 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 : 1251642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251642 -394.75733 -394.75733 -92.594981 -30.075094 4.1634654 -251.87332 -394.75733 0 1251700 -394.75854 -394.75854 1.5129216 3.8779611 -0.75288448 1.4136883 -394.75854 0 1251800 -394.75858 -394.75858 0.64466445 0.79578913 0.35300254 0.78520166 -394.75858 0 1251900 -394.75858 -394.75858 0.040380135 -0.46018657 0.37463179 0.20669519 -394.75858 0 1252000 -394.75858 -394.75858 0.002453833 -0.039605447 0.0038990506 0.043067895 -394.75858 0 1252100 -394.75858 -394.75858 0.00028599957 -0.0010190204 0.0050235377 -0.0031465186 -394.75858 0 1252200 -394.75858 -394.75858 1.452787e-06 2.771603e-06 9.8448808e-06 -8.2581228e-06 -394.75858 0 1252300 -394.75858 -394.75858 1.3968298e-06 2.4790982e-05 -1.9563914e-06 -1.8644101e-05 -394.75858 0 1252367 -394.75858 -394.75858 4.0520242e-09 -3.8589189e-07 4.4153483e-07 -4.3486869e-08 -394.75858 0 Loop time of 0.951965 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 = -394.757331078 -394.758583632 -394.758583632 Force two-norm initial, final = 0.318059 7.40317e-10 Force max component initial, final = 0.303129 5.31237e-10 Final line search alpha, max atom move = 1 5.31237e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81017 | 0.81017 | 0.81017 | 0.0 | 85.11 Neigh | 0.035065 | 0.035065 | 0.035065 | 0.0 | 3.68 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.08 Other | | 0.07945 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 61 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 : 1252367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252367 -394.79044 -394.79044 -111.43526 -24.155867 2.4419185 -312.59184 -394.79044 0 1252400 -394.7921 -394.7921 -9.8691386 -18.884221 1.9333884 -12.656583 -394.7921 0 1252500 -394.79227 -394.79227 -0.5590209 -0.10333189 -1.6622729 0.08854208 -394.79227 0 1252600 -394.79227 -394.79227 0.5250312 0.59094929 0.29087485 0.69326948 -394.79227 0 1252700 -394.79227 -394.79227 0.052477466 0.017434692 0.071640219 0.068357486 -394.79227 0 1252800 -394.79227 -394.79227 0.00060165151 -0.024261517 0.02282079 0.0032456808 -394.79227 0 1252900 -394.79227 -394.79227 -1.4893032e-06 -1.6384181e-05 -8.4055801e-06 2.0321851e-05 -394.79227 0 1253000 -394.79227 -394.79227 3.7668377e-06 4.7613929e-06 2.8013396e-06 3.7377807e-06 -394.79227 0 1253074 -394.79227 -394.79227 -4.895525e-10 1.5950154e-09 -3.5790606e-10 -2.7057668e-09 -394.79227 0 Loop time of 0.946222 on 1 procs for 707 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.79043626 -394.7922693 -394.7922693 Force two-norm initial, final = 0.392074 1.26015e-11 Force max component initial, final = 0.37612 3.25592e-12 Final line search alpha, max atom move = 0.5 1.62796e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79677 | 0.79677 | 0.79677 | 0.0 | 84.21 Neigh | 0.044377 | 0.044377 | 0.044377 | 0.0 | 4.69 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 2.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.08 Other | | 0.07798 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1253074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253074 -394.83323 -394.83323 -131.74982 -21.437387 -7.4273932 -366.38469 -394.83323 0 1253100 -394.83539 -394.83539 26.86829 40.222627 -12.97821 53.360453 -394.83539 0 1253200 -394.83563 -394.83563 3.0136594 1.4089241 1.5206178 6.1114362 -394.83563 0 1253300 -394.83565 -394.83565 0.60103155 0.22598994 1.0452748 0.53182985 -394.83565 0 1253400 -394.83565 -394.83565 0.034411109 -0.14219823 0.35786889 -0.11243734 -394.83565 0 1253500 -394.83565 -394.83565 -0.0064254144 0.16468466 -0.13182659 -0.052134312 -394.83565 0 1253537 -394.83565 -394.83565 -0.023972453 0.0031601095 -0.05034912 -0.024728348 -394.83565 0 Loop time of 0.642071 on 1 procs for 463 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 = -394.833234156 -394.835646683 -394.835646683 Force two-norm initial, final = 0.458065 0.000106235 Force max component initial, final = 0.440729 6.05438e-05 Final line search alpha, max atom move = 1 6.05438e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51776 | 0.51776 | 0.51776 | 0.0 | 80.64 Neigh | 0.054222 | 0.054222 | 0.054222 | 0.0 | 8.44 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 2.97 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.08 Other | | 0.05037 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 103 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 : 1253537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253537 -394.88588 -394.88588 -146.93802 -6.0054543 -19.945219 -414.86339 -394.88588 0 1253600 -394.88881 -394.88881 -17.171481 1.9790929 -34.122895 -19.370642 -394.88881 0 1253700 -394.88891 -394.88891 -6.575475 -7.3294775 1.5422702 -13.939218 -394.88891 0 1253800 -394.88891 -394.88891 -0.42265579 0.046186518 -0.72406676 -0.59008712 -394.88891 0 1253900 -394.88891 -394.88891 1.3884314 1.918625 2.0067343 0.23993495 -394.88891 0 1254000 -394.88891 -394.88891 0.25121127 0.30528682 0.090061703 0.35828529 -394.88891 0 1254100 -394.88891 -394.88891 0.090055039 0.031680328 -0.022484371 0.26096916 -394.88891 0 1254200 -394.88891 -394.88891 0.049457004 0.031648471 0.034404003 0.082318537 -394.88891 0 1254300 -394.88891 -394.88891 -0.018816159 -0.020837154 -0.016038272 -0.019573051 -394.88891 0 1254400 -394.88891 -394.88891 -0.059121443 -0.082420141 -0.05873813 -0.036206057 -394.88891 0 1254500 -394.88891 -394.88891 -0.0046960343 -0.0030783968 -0.0074901426 -0.0035195635 -394.88891 0 1254600 -394.88891 -394.88891 0.015363372 0.01315673 0.01804499 0.014888397 -394.88891 0 1254700 -394.88891 -394.88891 -1.2985227e-06 -2.8071387e-06 -2.5522426e-06 1.4638132e-06 -394.88891 0 1254800 -394.88891 -394.88891 2.1969758e-09 5.0620753e-09 1.9413971e-09 -4.125449e-10 -394.88891 0 1254845 -394.88891 -394.88891 -1.2921715e-09 -9.8122692e-10 -8.494116e-10 -2.045876e-09 -394.88891 0 Loop time of 1.69435 on 1 procs for 1308 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 = -394.885881668 -394.888914984 -394.888914984 Force two-norm initial, final = 0.517606 9.19621e-12 Force max component initial, final = 0.498892 2.46056e-12 Final line search alpha, max atom move = 1 2.46056e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 87.07 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 1.61 Comm | 0.045751 | 0.045751 | 0.045751 | 0.0 | 2.70 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0014496 | 0.0014496 | 0.0014496 | 0.0 | 0.09 Other | | 0.1443 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254845 -394.94866 -394.94866 -155.69126 32.471296 -30.663828 -468.88125 -394.94866 0 1254900 -394.95248 -394.95248 -60.094171 -5.1909773 -86.256292 -88.835243 -394.95248 0 1255000 -394.95263 -394.95263 -0.12072828 -0.70100581 0.62464109 -0.28582012 -394.95263 0 1255100 -394.95263 -394.95263 -0.31945882 0.12576419 -0.65111719 -0.43302346 -394.95263 0 1255200 -394.95263 -394.95263 -0.1444752 -0.075737586 -0.18755216 -0.17013585 -394.95263 0 1255300 -394.95264 -394.95264 -0.020107401 -0.024965838 0.001773849 -0.037130215 -394.95264 0 1255400 -394.95264 -394.95264 -0.0044779625 -0.0042463761 -0.0037718943 -0.0054156169 -394.95264 0 1255500 -394.95264 -394.95264 -0.00072121614 -0.00066462783 -0.00086338824 -0.00063563235 -394.95264 0 1255600 -394.95264 -394.95264 -1.0309796e-06 -1.1002074e-06 -1.0863962e-06 -9.0633526e-07 -394.95264 0 1255700 -394.95264 -394.95264 -3.601669e-09 -2.7192332e-08 9.0717315e-09 7.3155936e-09 -394.95264 0 1255800 -394.95264 -394.95264 3.0285642e-09 5.2041856e-09 4.6464917e-09 -7.6498484e-10 -394.95264 0 1255825 -394.95264 -394.95264 -2.7388695e-09 -1.199973e-09 -1.2291128e-09 -5.7875227e-09 -394.95264 0 Loop time of 1.30327 on 1 procs for 980 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 = -394.948657166 -394.952635108 -394.952635108 Force two-norm initial, final = 0.586761 7.35661e-12 Force max component initial, final = 0.563659 6.95862e-12 Final line search alpha, max atom move = 1 6.95862e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 84.55 Neigh | 0.055779 | 0.055779 | 0.055779 | 0.0 | 4.28 Comm | 0.035982 | 0.035982 | 0.035982 | 0.0 | 2.76 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.08 Other | | 0.1084 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23914 ave 23914 max 23914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23914 Ave neighs/atom = 206.155 Neighbor list builds = 91 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 : 1255825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255825 -395.02106 -395.02106 -109.28127 146.33476 -24.490624 -449.68794 -395.02106 0 1255900 -395.0244 -395.0244 -2.7917212 -4.1125171 -9.4776474 5.2150007 -395.0244 0 1256000 -395.02444 -395.02444 1.3434172 2.1371959 1.3224959 0.57055996 -395.02444 0 1256100 -395.02444 -395.02444 1.3580974 1.2739448 1.5013066 1.2990409 -395.02444 0 1256200 -395.02444 -395.02444 -0.44711908 -0.074842898 -0.80006528 -0.46644906 -395.02444 0 1256300 -395.02444 -395.02444 -0.0067216204 -0.041172612 0.074302594 -0.053294844 -395.02444 0 1256400 -395.02444 -395.02444 9.8047257e-06 3.9262157e-05 -9.2444336e-05 8.2596356e-05 -395.02444 0 1256500 -395.02444 -395.02444 -4.9733074e-06 -3.1445763e-06 -9.8906934e-06 -1.8846524e-06 -395.02444 0 1256600 -395.02444 -395.02444 -3.5290939e-08 -7.130497e-08 -5.1421971e-08 1.6854123e-08 -395.02444 0 1256700 -395.02444 -395.02444 -2.014825e-08 -9.2905478e-09 -4.1464396e-09 -4.7007764e-08 -395.02444 0 1256800 -395.02444 -395.02444 3.4450729e-10 -1.5146775e-09 1.6142861e-09 9.3391326e-10 -395.02444 0 1256801 -395.02444 -395.02444 4.4050101e-10 8.2073437e-10 3.7935136e-10 1.2141731e-10 -395.02444 0 Loop time of 1.31803 on 1 procs for 976 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.021062041 -395.024442974 -395.024442974 Force two-norm initial, final = 0.588606 1.33474e-12 Force max component initial, final = 0.540387 9.85711e-13 Final line search alpha, max atom move = 1 9.85711e-13 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 84.81 Neigh | 0.052125 | 0.052125 | 0.052125 | 0.0 | 3.95 Comm | 0.036487 | 0.036487 | 0.036487 | 0.0 | 2.77 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.08 Other | | 0.1103 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256801 -395.09213 -395.09213 -28.962205 223.66279 8.0715877 -318.62099 -395.09213 0 1256900 -395.0937 -395.0937 1.9164475 1.8445849 1.3352069 2.5695507 -395.0937 0 1257000 -395.09372 -395.09372 -1.6201497 -1.3444571 -1.0726121 -2.44338 -395.09372 0 1257100 -395.09372 -395.09372 -1.6214737 -0.8096461 -3.1929631 -0.86181192 -395.09372 0 1257200 -395.09372 -395.09372 -0.35253996 -0.22386359 -0.35672553 -0.47703076 -395.09372 0 1257300 -395.09372 -395.09372 -0.018184968 -0.04020831 -0.0050955979 -0.0092509954 -395.09372 0 1257400 -395.09372 -395.09372 -0.00087119847 0.0052001578 -0.0082182592 0.000404506 -395.09372 0 1257500 -395.09372 -395.09372 -2.9365632e-05 -3.9418987e-06 -7.1418636e-05 -1.2736361e-05 -395.09372 0 1257600 -395.09372 -395.09372 1.9934054e-06 1.5956013e-06 1.7595941e-06 2.6250208e-06 -395.09372 0 1257623 -395.09372 -395.09372 9.3668692e-07 1.3958453e-06 9.4995834e-07 4.6425715e-07 -395.09372 0 Loop time of 1.11381 on 1 procs for 822 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092129168 -395.093718821 -395.093718821 Force two-norm initial, final = 0.480108 2.11494e-09 Force max component initial, final = 0.382794 1.67622e-09 Final line search alpha, max atom move = 1 1.67622e-09 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93504 | 0.93504 | 0.93504 | 0.0 | 83.95 Neigh | 0.054756 | 0.054756 | 0.054756 | 0.0 | 4.92 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.83 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.08 Other | | 0.09141 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 1257623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257623 -395.15325 -395.15325 -54.626135 84.517569 33.247929 -281.6439 -395.15325 0 1257700 -395.15445 -395.15445 -1.2609445 -2.564217 -0.41152214 -0.80709435 -395.15445 0 1257800 -395.15447 -395.15447 -0.34481238 -0.49949828 0.15548887 -0.69042771 -395.15447 0 1257900 -395.15447 -395.15447 -0.070544184 -0.11255635 -0.075603917 -0.023472287 -395.15447 0 1258000 -395.15447 -395.15447 0.21109231 0.25805941 0.22350914 0.15170838 -395.15447 0 1258100 -395.15447 -395.15447 -0.00030706324 -0.00041017184 -0.00097381653 0.00046279866 -395.15447 0 1258200 -395.15447 -395.15447 -2.4475441e-05 2.155587e-05 3.9948133e-06 -9.8977007e-05 -395.15447 0 1258300 -395.15447 -395.15447 8.523261e-07 3.3561944e-06 1.5018876e-06 -2.3011037e-06 -395.15447 0 1258400 -395.15447 -395.15447 -2.7662912e-09 1.3337005e-08 -2.2587584e-08 9.5170537e-10 -395.15447 0 1258500 -395.15447 -395.15447 -2.0887209e-10 1.1494444e-10 -4.6311464e-10 -2.7844607e-10 -395.15447 0 1258533 -395.15447 -395.15447 3.9033172e-09 8.7156394e-10 3.6943285e-09 7.1440591e-09 -395.15447 0 Loop time of 1.19109 on 1 procs for 910 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 = -395.153253251 -395.154474034 -395.154474034 Force two-norm initial, final = 0.368102 9.802e-12 Force max component initial, final = 0.338346 8.5844e-12 Final line search alpha, max atom move = 1 8.5844e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 85.84 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 2.96 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 2.72 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.08 Other | | 0.09989 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 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 : 1258533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258533 -395.20517 -395.20517 -106.67637 -84.687408 47.103213 -282.44492 -395.20517 0 1258600 -395.20641 -395.20641 -1.1666138 -16.172901 -15.316939 27.989999 -395.20641 0 1258700 -395.20643 -395.20643 0.16400166 0.077880592 0.45994249 -0.04581811 -395.20643 0 1258800 -395.20643 -395.20643 -0.12374424 -0.013432834 0.11855768 -0.47635757 -395.20643 0 1258900 -395.20643 -395.20643 -0.0023452916 0.10570672 -0.18855236 0.075809763 -395.20643 0 1259000 -395.20643 -395.20643 -0.0046334282 0.036934348 -0.047293501 -0.0035411318 -395.20643 0 1259100 -395.20643 -395.20643 -2.3277361e-05 -0.00013255621 -5.064451e-05 0.00011336863 -395.20643 0 1259185 -395.20643 -395.20643 0.00011741744 0.00013758757 0.00013529076 7.9373986e-05 -395.20643 0 Loop time of 0.841774 on 1 procs for 652 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205167364 -395.206431436 -395.206431436 Force two-norm initial, final = 0.370883 2.50802e-07 Force max component initial, final = 0.339275 1.65249e-07 Final line search alpha, max atom move = 1 1.65249e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70569 | 0.70569 | 0.70569 | 0.0 | 83.83 Neigh | 0.044251 | 0.044251 | 0.044251 | 0.0 | 5.26 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 2.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.06719 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24055 ave 24055 max 24055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24055 Ave neighs/atom = 207.371 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259185 -395.24936 -395.24936 -129.80855 -184.38284 54.049334 -259.09213 -395.24936 0 1259200 -395.25014 -395.25014 -12.708974 -2.1073589 -8.6154882 -27.404074 -395.25014 0 1259300 -395.25041 -395.25041 -4.6357215 -5.6836344 -2.7252324 -5.4982976 -395.25041 0 1259400 -395.25041 -395.25041 0.10454566 0.12446666 0.079590042 0.10958027 -395.25041 0 1259500 -395.25041 -395.25041 0.051960249 0.092226056 0.10296918 -0.039314491 -395.25041 0 1259600 -395.25041 -395.25041 0.17011699 0.13175793 0.15681166 0.22178138 -395.25041 0 1259700 -395.25041 -395.25041 -2.5873592e-05 -5.4435553e-05 1.6182946e-05 -3.9368169e-05 -395.25041 0 1259800 -395.25041 -395.25041 -2.3303721e-09 4.0732134e-10 3.3291788e-09 -1.0727616e-08 -395.25041 0 1259894 -395.25041 -395.25041 -1.4086558e-10 1.5195019e-09 -7.907153e-10 -1.1513834e-09 -395.25041 0 Loop time of 0.965273 on 1 procs for 709 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 = -395.249357316 -395.250413419 -395.250413419 Force two-norm initial, final = 0.396194 1.2755e-11 Force max component initial, final = 0.311169 2.70057e-12 Final line search alpha, max atom move = 1 2.70057e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81385 | 0.81385 | 0.81385 | 0.0 | 84.31 Neigh | 0.041392 | 0.041392 | 0.041392 | 0.0 | 4.29 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 2.80 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.08 Other | | 0.08206 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259894 -395.28416 -395.28416 -135.34821 -251.23481 50.535678 -205.34551 -395.28416 0 1259900 -395.28455 -395.28455 -94.510733 -183.45808 -61.823355 -38.250761 -395.28455 0 1260000 -395.28477 -395.28477 1.6323585 1.533957 1.505827 1.8572916 -395.28477 0 1260100 -395.28477 -395.28477 -0.75686688 0.24492896 -1.3734782 -1.1420515 -395.28477 0 1260200 -395.28477 -395.28477 -0.3459473 -0.25071189 -0.4544476 -0.33268241 -395.28477 0 1260300 -395.28477 -395.28477 0.71308571 1.0126694 0.50264178 0.62394595 -395.28477 0 1260400 -395.28477 -395.28477 -0.023233407 0.013589574 0.021152015 -0.10444181 -395.28477 0 1260500 -395.28477 -395.28477 -0.038789362 -0.02955454 -0.03238294 -0.054430607 -395.28477 0 1260600 -395.28477 -395.28477 0.0033279589 0.0039706865 0.0030617648 0.0029514256 -395.28477 0 1260700 -395.28477 -395.28477 -1.28633e-05 4.2099847e-05 9.4888228e-06 -9.0178571e-05 -395.28477 0 1260800 -395.28477 -395.28477 2.6294791e-07 2.8044313e-07 2.584293e-07 2.4997129e-07 -395.28477 0 1260900 -395.28477 -395.28477 2.90336e-08 -1.0703397e-08 6.2017529e-08 3.5786668e-08 -395.28477 0 1260976 -395.28477 -395.28477 3.0698188e-09 2.3078093e-09 1.5658377e-09 5.3358094e-09 -395.28477 0 Loop time of 1.40638 on 1 procs for 1082 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 = -395.284161695 -395.284767337 -395.284767337 Force two-norm initial, final = 0.398841 7.55456e-12 Force max component initial, final = 0.301669 6.40672e-12 Final line search alpha, max atom move = 1 6.40672e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 87.01 Neigh | 0.023933 | 0.023933 | 0.023933 | 0.0 | 1.70 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 2.69 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.11 Other | | 0.1191 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 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 : 1260976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260976 -395.3051 -395.3051 -111.02094 -264.70285 48.035943 -116.39592 -395.3051 0 1261000 -395.30526 -395.30526 -2.5915889 -2.252465 -3.8502776 -1.672024 -395.30526 0 1261100 -395.30528 -395.30528 -0.51459682 -2.1067321 -1.2989891 1.8619308 -395.30528 0 1261200 -395.30528 -395.30528 -0.41114032 -0.73428278 -0.38740152 -0.11173665 -395.30528 0 1261300 -395.30529 -395.30529 -0.16819489 -0.11760113 -0.24135617 -0.14562735 -395.30529 0 1261400 -395.30529 -395.30529 0.0769787 0.071317303 0.096357082 0.063261715 -395.30529 0 1261500 -395.30529 -395.30529 0.076114149 0.04809633 0.064647398 0.11559872 -395.30529 0 1261600 -395.30529 -395.30529 0.076825679 0.14453473 -0.028301167 0.11424347 -395.30529 0 1261700 -395.30529 -395.30529 0.0063806933 -0.030260603 0.012754507 0.036648176 -395.30529 0 1261800 -395.30529 -395.30529 0.00015551267 9.7561743e-05 -7.5761135e-05 0.0004447374 -395.30529 0 1261900 -395.30529 -395.30529 3.305467e-06 3.885988e-07 3.9676598e-06 5.5601425e-06 -395.30529 0 1262000 -395.30529 -395.30529 -4.5191533e-09 -4.5496964e-10 1.3052536e-09 -1.4407744e-08 -395.30529 0 1262050 -395.30529 -395.30529 -7.0569166e-09 2.5384761e-09 -1.7625049e-08 -6.0841773e-09 -395.30529 0 Loop time of 1.4076 on 1 procs for 1074 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 = -395.305098442 -395.305285121 -395.305285121 Force two-norm initial, final = 0.352957 2.3171e-11 Force max component initial, final = 0.317778 2.11515e-11 Final line search alpha, max atom move = 1 2.11515e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 87.83 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.80 Comm | 0.036819 | 0.036819 | 0.036819 | 0.0 | 2.62 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.08 Other | | 0.1217 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23979 ave 23979 max 23979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23979 Ave neighs/atom = 206.716 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262050 -395.3081 -395.3081 -15.132488 -138.31684 66.907076 26.012305 -395.3081 0 1262100 -395.30821 -395.30821 -0.37107512 -0.78709684 -0.95450154 0.62837301 -395.30821 0 1262200 -395.30821 -395.30821 0.35807401 0.60137355 0.21797894 0.25486953 -395.30821 0 1262300 -395.30821 -395.30821 0.54637457 0.060106111 1.0647048 0.51431284 -395.30821 0 1262400 -395.30821 -395.30821 1.2686137 0.74041105 0.93895277 2.1264772 -395.30821 0 1262500 -395.30821 -395.30821 0.0014600737 0.0062938257 0.0088331822 -0.010746787 -395.30821 0 1262600 -395.30821 -395.30821 0.011115325 0.018175752 0.014475681 0.00069454095 -395.30821 0 1262700 -395.30821 -395.30821 0.0024725659 0.0051652294 0.015158856 -0.012906388 -395.30821 0 1262800 -395.30821 -395.30821 0.0001542471 0.00019095299 -0.0011285326 0.0014003209 -395.30821 0 1262900 -395.30821 -395.30821 5.7317532e-07 9.7260643e-06 -2.0914991e-05 1.2908453e-05 -395.30821 0 1263000 -395.30821 -395.30821 7.0713958e-10 1.2734452e-08 -6.1969555e-09 -4.4160773e-09 -395.30821 0 1263100 -395.30821 -395.30821 4.749718e-09 7.2015937e-09 -5.7124543e-09 1.2760014e-08 -395.30821 0 1263191 -395.30821 -395.30821 5.1363719e-10 2.8457909e-10 4.9276524e-10 7.6356724e-10 -395.30821 0 Loop time of 1.46619 on 1 procs for 1141 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 = -395.308103612 -395.308210677 -395.308210677 Force two-norm initial, final = 0.189396 1.34003e-12 Force max component initial, final = 0.166026 9.16473e-13 Final line search alpha, max atom move = 1 9.16473e-13 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 88.05 Neigh | 0.0080652 | 0.0080652 | 0.0080652 | 0.0 | 0.55 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 2.67 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.09 Other | | 0.1266 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1263191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263191 -395.29197 -395.29197 72.426984 -9.1642526 80.514187 145.93102 -395.29197 0 1263200 -395.29228 -395.29228 -6.2910966 1.4122005 -19.670622 -0.61486887 -395.29228 0 1263300 -395.29236 -395.29236 -0.43314027 -0.98746876 -0.081590931 -0.23036113 -395.29236 0 1263400 -395.29236 -395.29236 -0.21242669 -0.56603184 0.15820489 -0.22945311 -395.29236 0 1263500 -395.29236 -395.29236 -0.17043634 -0.042109145 -0.079065919 -0.39013395 -395.29236 0 1263600 -395.29236 -395.29236 0.17359808 0.13044841 0.15882163 0.23152422 -395.29236 0 1263700 -395.29236 -395.29236 -0.023858248 -0.0053847604 -0.074191812 0.0080018286 -395.29236 0 1263800 -395.29236 -395.29236 -0.00099821572 0.0024674573 -0.0022826441 -0.0031794604 -395.29236 0 1263900 -395.29236 -395.29236 -0.00067594407 -0.00076820488 -0.001125923 -0.00013370433 -395.29236 0 1264000 -395.29236 -395.29236 -0.00022113161 -0.00022823023 -0.00023749302 -0.00019767159 -395.29236 0 1264065 -395.29236 -395.29236 -1.0677592e-07 -1.3142096e-07 -9.3119145e-08 -9.5787656e-08 -395.29236 0 Loop time of 1.14766 on 1 procs for 874 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.29196672 -395.292357988 -395.292357988 Force two-norm initial, final = 0.209856 3.60973e-10 Force max component initial, final = 0.175163 1.57776e-10 Final line search alpha, max atom move = 0.5 7.8888e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99999 | 0.99999 | 0.99999 | 0.0 | 87.13 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 1.44 Comm | 0.030469 | 0.030469 | 0.030469 | 0.0 | 2.65 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.09 Other | | 0.09948 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 27 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 : 1264065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264065 -395.25826 -395.25826 103.70219 32.047585 66.706594 212.35239 -395.25826 0 1264100 -395.25888 -395.25888 2.7363884 -5.5735674 8.2939692 5.4887633 -395.25888 0 1264200 -395.25891 -395.25891 -0.15663013 -1.7448905 -0.29407423 1.5690744 -395.25891 0 1264300 -395.25891 -395.25891 -0.05051263 -0.097744971 0.023479829 -0.077272747 -395.25891 0 1264400 -395.25891 -395.25891 -0.050210592 -0.066792116 -0.011796036 -0.072043625 -395.25891 0 1264500 -395.25891 -395.25891 0.004277403 0.0074165188 0.011782818 -0.0063671277 -395.25891 0 1264600 -395.25891 -395.25891 -0.0019934326 -0.0024701271 -0.0017747468 -0.0017354239 -395.25891 0 1264700 -395.25891 -395.25891 -5.427844e-07 -6.0623824e-07 -8.5117501e-07 -1.7093994e-07 -395.25891 0 1264800 -395.25891 -395.25891 -9.9277742e-09 1.0033668e-08 -1.3644785e-08 -2.6172205e-08 -395.25891 0 1264900 -395.25891 -395.25891 2.203118e-09 4.8856565e-09 -4.5570042e-09 6.2807018e-09 -395.25891 0 1265000 -395.25891 -395.25891 -3.0288505e-09 -6.3422115e-09 6.5531138e-10 -3.3996513e-09 -395.25891 0 1265014 -395.25891 -395.25891 -1.0907954e-09 1.4644154e-10 5.2817082e-10 -3.9469986e-09 -395.25891 0 Loop time of 1.1975 on 1 procs for 949 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258262805 -395.258912075 -395.258912075 Force two-norm initial, final = 0.281148 6.66873e-12 Force max component initial, final = 0.254912 4.73788e-12 Final line search alpha, max atom move = 1 4.73788e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 86.41 Neigh | 0.029097 | 0.029097 | 0.029097 | 0.0 | 2.43 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 2.70 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.09 Other | | 0.1 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265014 -395.21155 -395.21155 142.6016 78.698448 44.884557 304.2218 -395.21155 0 1265100 -395.2128 -395.2128 -17.780851 -21.287134 1.4232754 -33.478694 -395.2128 0 1265200 -395.21281 -395.21281 0.66997373 0.74375284 -0.46824163 1.73441 -395.21281 0 1265300 -395.21281 -395.21281 0.14747191 0.012772373 0.19971132 0.22993204 -395.21281 0 1265400 -395.21281 -395.21281 0.016994725 -0.015250952 -0.041371752 0.10760688 -395.21281 0 1265500 -395.21281 -395.21281 -0.00096097316 -0.0042873577 0.0085770195 -0.0071725812 -395.21281 0 1265600 -395.21281 -395.21281 6.6987774e-06 6.8386875e-06 4.5174787e-06 8.7401659e-06 -395.21281 0 1265700 -395.21281 -395.21281 -2.2541301e-10 2.855559e-08 3.5153659e-09 -3.2747195e-08 -395.21281 0 1265800 -395.21281 -395.21281 2.4390272e-09 -5.7056482e-09 6.6373675e-09 6.3853624e-09 -395.21281 0 1265872 -395.21281 -395.21281 -1.8442398e-09 7.3676544e-10 -2.6806372e-09 -3.5888478e-09 -395.21281 0 Loop time of 1.15365 on 1 procs for 858 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.211552361 -395.212810628 -395.212810628 Force two-norm initial, final = 0.39477 5.52467e-12 Force max component initial, final = 0.36524 4.30839e-12 Final line search alpha, max atom move = 1 4.30839e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98754 | 0.98754 | 0.98754 | 0.0 | 85.60 Neigh | 0.037022 | 0.037022 | 0.037022 | 0.0 | 3.21 Comm | 0.031384 | 0.031384 | 0.031384 | 0.0 | 2.72 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.08 Other | | 0.09654 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 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 : 1265872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265872 -395.16136 -395.16136 172.36554 127.2333 18.323244 371.54007 -395.16136 0 1265900 -395.16299 -395.16299 -3.7176182 -48.932101 35.321973 2.4572734 -395.16299 0 1266000 -395.16314 -395.16314 1.7238701 2.1003029 2.2734877 0.79781954 -395.16314 0 1266100 -395.16315 -395.16315 -0.19053588 -0.0233545 -0.22126909 -0.32698404 -395.16315 0 1266200 -395.16315 -395.16315 -0.26626401 -0.62112464 0.23415039 -0.41181779 -395.16315 0 1266300 -395.16315 -395.16315 0.14349339 0.20381782 0.12023139 0.10643096 -395.16315 0 1266400 -395.16315 -395.16315 0.00073928878 0.00075640374 0.0003888029 0.0010726597 -395.16315 0 1266500 -395.16315 -395.16315 2.9888951e-05 -2.3209365e-05 0.00012282131 -9.9450897e-06 -395.16315 0 1266600 -395.16315 -395.16315 1.8685628e-07 3.7935026e-06 -4.3210499e-06 1.0881161e-06 -395.16315 0 1266700 -395.16315 -395.16315 -2.7529385e-08 -2.4785479e-08 -3.1253651e-08 -2.6549026e-08 -395.16315 0 1266800 -395.16315 -395.16315 1.3110112e-09 3.0015819e-10 1.0527133e-09 2.5801623e-09 -395.16315 0 1266804 -395.16315 -395.16315 1.5460695e-09 2.1549221e-09 -3.7872352e-10 2.86201e-09 -395.16315 0 Loop time of 1.22142 on 1 procs for 932 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 = -395.161355151 -395.163146308 -395.163146308 Force two-norm initial, final = 0.486955 6.36756e-12 Force max component initial, final = 0.446144 3.43645e-12 Final line search alpha, max atom move = 1 3.43645e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 86.11 Neigh | 0.032712 | 0.032712 | 0.032712 | 0.0 | 2.68 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 2.73 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.08 Other | | 0.1023 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 58 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 : 1266804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266804 -395.11348 -395.11348 110.64242 75.200213 -16.964219 273.69127 -395.11348 0 1266900 -395.11436 -395.11436 1.1502179 0.72962131 1.3093993 1.411633 -395.11436 0 1267000 -395.11436 -395.11436 -0.030991227 -0.44871224 -0.035267107 0.39100566 -395.11436 0 1267100 -395.11436 -395.11436 -0.40742754 -0.5685201 -0.37599405 -0.27776849 -395.11436 0 1267200 -395.11436 -395.11436 -0.01400737 0.0056809653 -0.012940942 -0.034762133 -395.11436 0 1267300 -395.11436 -395.11436 -9.8052749e-05 -0.00018865641 -8.0565783e-05 -2.4936052e-05 -395.11436 0 1267400 -395.11436 -395.11436 -3.5534866e-05 -3.5042497e-05 -3.6395374e-05 -3.5166726e-05 -395.11436 0 1267500 -395.11436 -395.11436 -1.18352e-07 8.85291e-08 -2.2933089e-07 -2.142542e-07 -395.11436 0 1267600 -395.11436 -395.11436 -2.4055191e-08 -2.564405e-08 -4.8531292e-10 -4.6036211e-08 -395.11436 0 1267634 -395.11436 -395.11436 -3.2999812e-08 -4.812807e-08 -2.0500966e-08 -3.0370401e-08 -395.11436 0 Loop time of 1.08655 on 1 procs for 830 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 = -395.11348 -395.114364595 -395.114364595 Force two-norm initial, final = 0.351269 7.36502e-11 Force max component initial, final = 0.328726 5.7811e-11 Final line search alpha, max atom move = 1 5.7811e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93164 | 0.93164 | 0.93164 | 0.0 | 85.74 Neigh | 0.031386 | 0.031386 | 0.031386 | 0.0 | 2.89 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.09161 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 56 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 : 1267634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267634 -395.06764 -395.06764 53.343404 15.483428 -47.897058 192.44384 -395.06764 0 1267700 -395.06801 -395.06801 3.0925968 1.9826344 3.5876194 3.7075366 -395.06801 0 1267800 -395.06801 -395.06801 -0.96997498 -1.1509226 -1.7337822 -0.025220104 -395.06801 0 1267900 -395.06801 -395.06801 -0.69861659 -0.023740065 -0.48788408 -1.5842256 -395.06801 0 1268000 -395.06801 -395.06801 1.0312181 -1.981735 4.0114968 1.0638926 -395.06801 0 1268100 -395.06801 -395.06801 0.039184145 0.043562949 0.042781537 0.031207948 -395.06801 0 1268200 -395.06801 -395.06801 0.0069257269 0.0055061295 0.0095720221 0.0056990291 -395.06801 0 1268300 -395.06801 -395.06801 0.0002380918 0.00015795689 0.00036209845 0.00019422005 -395.06801 0 1268400 -395.06801 -395.06801 -2.1016433e-07 7.3418861e-07 -1.2551908e-06 -1.0949084e-07 -395.06801 0 1268500 -395.06801 -395.06801 -1.3822632e-08 -2.3636706e-08 3.2029564e-09 -2.1034146e-08 -395.06801 0 1268563 -395.06801 -395.06801 1.0492076e-08 1.3785e-08 6.5057935e-09 1.1185433e-08 -395.06801 0 Loop time of 1.21561 on 1 procs for 929 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 = -395.067637336 -395.068012406 -395.068012406 Force two-norm initial, final = 0.244047 2.31337e-11 Force max component initial, final = 0.231176 1.65604e-11 Final line search alpha, max atom move = 1 1.65604e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 86.31 Neigh | 0.02677 | 0.02677 | 0.02677 | 0.0 | 2.20 Comm | 0.034108 | 0.034108 | 0.034108 | 0.0 | 2.81 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.08 Other | | 0.1043 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 46 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 : 1268563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268563 -395.02755 -395.02755 26.112437 -15.623354 -58.645005 152.60567 -395.02755 0 1268600 -395.02773 -395.02773 -0.43489075 8.8476602 -16.933549 6.7812169 -395.02773 0 1268700 -395.02774 -395.02774 -0.80953759 -1.9971976 0.59696703 -1.0283822 -395.02774 0 1268800 -395.02774 -395.02774 -0.093561373 -0.032731685 0.27568239 -0.52363482 -395.02774 0 1268900 -395.02774 -395.02774 0.29827229 0.42598199 0.29574316 0.17309172 -395.02774 0 1269000 -395.02774 -395.02774 0.00031042022 -0.0050198195 0.0082202899 -0.0022692097 -395.02774 0 1269100 -395.02774 -395.02774 0.016781854 0.013659417 0.015159043 0.021527102 -395.02774 0 1269200 -395.02774 -395.02774 8.8018611e-05 -0.00019512242 0.00029382717 0.00016535108 -395.02774 0 1269300 -395.02774 -395.02774 0.0001207854 -6.6353364e-05 0.00031024456 0.00011846501 -395.02774 0 1269394 -395.02774 -395.02774 -1.0028185e-08 -1.5862495e-08 -1.2733138e-08 -1.4889205e-09 -395.02774 0 Loop time of 1.07144 on 1 procs for 831 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 = -395.027552164 -395.027743131 -395.027743131 Force two-norm initial, final = 0.199634 2.49734e-11 Force max component initial, final = 0.183334 1.90576e-11 Final line search alpha, max atom move = 1 1.90576e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93008 | 0.93008 | 0.93008 | 0.0 | 86.81 Neigh | 0.018311 | 0.018311 | 0.018311 | 0.0 | 1.71 Comm | 0.02973 | 0.02973 | 0.02973 | 0.0 | 2.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.09 Other | | 0.09213 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 28 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 : 1269394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269394 -394.99753 -394.99753 29.243559 -14.700583 -36.561492 138.99275 -394.99753 0 1269400 -394.99759 -394.99759 -121.06513 -152.13967 -134.25278 -76.802951 -394.99759 0 1269500 -394.99766 -394.99766 -0.46879149 -0.87672457 -0.063461482 -0.4661884 -394.99766 0 1269600 -394.99766 -394.99766 0.019914544 0.0039655508 0.040261038 0.015517045 -394.99766 0 1269700 -394.99766 -394.99766 0.0052367738 -0.023765168 0.052312315 -0.012836825 -394.99766 0 1269800 -394.99766 -394.99766 0.0022548198 0.0024581528 0.0021499466 0.0021563599 -394.99766 0 1269900 -394.99766 -394.99766 3.2692345e-07 3.3195866e-07 3.1942969e-07 3.2938198e-07 -394.99766 0 1270000 -394.99766 -394.99766 1.4883011e-09 -1.0334806e-10 1.7507634e-09 2.8174882e-09 -394.99766 0 1270100 -394.99766 -394.99766 -3.3427254e-10 -4.4017619e-10 -4.5376544e-10 -1.08876e-10 -394.99766 0 1270194 -394.99766 -394.99766 -1.5455885e-09 -1.3053678e-09 -1.3050579e-09 -2.0263398e-09 -394.99766 0 Loop time of 1.05312 on 1 procs for 800 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997532303 -394.997660253 -394.997660253 Force two-norm initial, final = 0.174766 3.42587e-12 Force max component initial, final = 0.166987 2.43418e-12 Final line search alpha, max atom move = 1 2.43418e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90606 | 0.90606 | 0.90606 | 0.0 | 86.04 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 2.66 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 2.69 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.09 Other | | 0.0896 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 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 : 1270194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270194 -394.98086 -394.98086 58.531299 13.038267 19.976109 142.57952 -394.98086 0 1270200 -394.98093 -394.98093 -30.007152 -16.332895 -18.185096 -55.503465 -394.98093 0 1270300 -394.98098 -394.98098 -0.01590274 -0.14477817 0.0573818 0.03968815 -394.98098 0 1270400 -394.98098 -394.98098 0.073362106 0.0046721656 0.35581617 -0.14040202 -394.98098 0 1270500 -394.98098 -394.98098 0.14364155 0.0092414852 0.14492317 0.27675999 -394.98098 0 1270582 -394.98098 -394.98098 0.027620075 0.03836411 0.057490799 -0.012994685 -394.98098 0 Loop time of 0.502666 on 1 procs for 388 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98085999 -394.980979028 -394.980979028 Force two-norm initial, final = 0.174568 9.62398e-05 Force max component initial, final = 0.171305 6.90828e-05 Final line search alpha, max atom move = 1 6.90828e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41806 | 0.41806 | 0.41806 | 0.0 | 83.17 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 5.69 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.83 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.09 Other | | 0.04122 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 Neighbor list builds = 48 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 : 1270582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270582 -394.97867 -394.97867 78.179049 31.876948 71.92107 130.73913 -394.97867 0 1270600 -394.97873 -394.97873 10.076357 8.7625441 16.438545 5.0279831 -394.97873 0 1270700 -394.97876 -394.97876 -1.2015205 -0.72698963 -1.5156382 -1.3619337 -394.97876 0 1270800 -394.97877 -394.97877 0.36888987 0.40251503 0.29776336 0.40639123 -394.97877 0 1270900 -394.97877 -394.97877 -0.00092405677 0.0056946894 -0.0018726344 -0.0065942253 -394.97877 0 1271000 -394.97877 -394.97877 1.1036123e-07 4.0792907e-07 7.4091952e-07 -8.1776489e-07 -394.97877 0 1271100 -394.97877 -394.97877 -5.0642118e-09 4.1241545e-09 1.0044276e-08 -2.9361066e-08 -394.97877 0 1271167 -394.97877 -394.97877 -1.3518967e-09 -1.4436437e-08 3.0034093e-08 -1.9653346e-08 -394.97877 0 Loop time of 0.770992 on 1 procs for 585 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.97867307 -394.978765166 -394.978765166 Force two-norm initial, final = 0.183949 4.7036e-11 Force max component initial, final = 0.157094 3.60919e-11 Final line search alpha, max atom move = 1 3.60919e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65794 | 0.65794 | 0.65794 | 0.0 | 85.34 Neigh | 0.025402 | 0.025402 | 0.025402 | 0.0 | 3.29 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 2.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.09 Other | | 0.06573 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23861 ave 23861 max 23861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23861 Ave neighs/atom = 205.698 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 : 1271167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271167 -394.98946 -394.98946 59.426049 12.057882 87.783995 78.43627 -394.98946 0 1271200 -394.9895 -394.9895 -6.3505916 -20.49885 8.412539 -6.9654641 -394.9895 0 1271300 -394.98951 -394.98951 0.1867136 0.84657143 -0.47900026 0.19256965 -394.98951 0 1271400 -394.98951 -394.98951 0.3034398 1.0496054 -0.0065268289 -0.13275913 -394.98951 0 1271500 -394.98951 -394.98951 0.1935316 0.28531008 -0.016236016 0.31152073 -394.98951 0 1271600 -394.98951 -394.98951 0.0031384252 -0.019615619 0.06810759 -0.039076695 -394.98951 0 1271700 -394.98951 -394.98951 0.00012380507 9.1030231e-05 0.00033663659 -5.6251608e-05 -394.98951 0 1271800 -394.98951 -394.98951 2.310508e-08 -7.8645639e-07 3.4230057e-07 5.1347106e-07 -394.98951 0 1271900 -394.98951 -394.98951 -2.5282387e-07 -8.1920489e-08 -2.6530994e-07 -4.112412e-07 -394.98951 0 1272000 -394.98951 -394.98951 5.6012352e-10 4.7318705e-10 4.8758036e-10 7.1960313e-10 -394.98951 0 1272024 -394.98951 -394.98951 -1.574006e-10 -1.617876e-09 1.682888e-09 -5.3721378e-10 -394.98951 0 Loop time of 1.11004 on 1 procs for 857 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 = -394.989458399 -394.98950987 -394.98950987 Force two-norm initial, final = 0.143393 2.95278e-12 Force max component initial, final = 0.105492 2.02237e-12 Final line search alpha, max atom move = 1 2.02237e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9716 | 0.9716 | 0.9716 | 0.0 | 87.53 Neigh | 0.010098 | 0.010098 | 0.010098 | 0.0 | 0.91 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 2.75 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.09 Other | | 0.09664 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 Neighbor list builds = 18 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 : 1272024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272024 -395.00991 -395.00991 9.1070132 -38.159651 71.60185 -6.1211599 -395.00991 0 1272100 -395.01004 -395.01004 -1.9835403 -3.9652707 -3.0339619 1.0486116 -395.01004 0 1272200 -395.01004 -395.01004 -0.15897968 -0.50018385 0.0011790296 0.022065772 -395.01004 0 1272300 -395.01004 -395.01004 -0.0034882829 0.10451016 -0.01887144 -0.096103569 -395.01004 0 1272400 -395.01004 -395.01004 -0.0088327968 0.029590577 0.01326813 -0.069357097 -395.01004 0 1272500 -395.01004 -395.01004 -0.0073717513 -0.0096420802 -0.0098495492 -0.0026236245 -395.01004 0 1272600 -395.01004 -395.01004 -0.011428184 -0.0093881257 -0.010573551 -0.014322875 -395.01004 0 1272700 -395.01004 -395.01004 -0.0054255499 0.0023039111 -0.0012572823 -0.017323278 -395.01004 0 1272751 -395.01004 -395.01004 -1.4411709e-05 -0.0025307746 0.0019481281 0.00053941131 -395.01004 0 Loop time of 0.918556 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.009907736 -395.01004155 -395.01004155 Force two-norm initial, final = 0.10422 4.20574e-06 Force max component initial, final = 0.086052 3.04177e-06 Final line search alpha, max atom move = 1 3.04177e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80552 | 0.80552 | 0.80552 | 0.0 | 87.69 Neigh | 0.0065494 | 0.0065494 | 0.0065494 | 0.0 | 0.71 Comm | 0.025212 | 0.025212 | 0.025212 | 0.0 | 2.74 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.09 Other | | 0.08025 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 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 : 1272751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272751 -395.03656 -395.03656 -59.253931 -98.964173 35.559178 -114.3568 -395.03656 0 1272800 -395.0371 -395.0371 3.3164505 -16.632589 9.7633256 16.818615 -395.0371 0 1272900 -395.03712 -395.03712 -0.92913018 0.99523083 -3.9903414 0.20772008 -395.03712 0 1273000 -395.03712 -395.03712 -0.018151265 -0.083715267 -0.008937902 0.038199374 -395.03712 0 1273100 -395.03712 -395.03712 0.84675382 0.50314833 1.3908858 0.64622738 -395.03712 0 1273200 -395.03712 -395.03712 -0.1158762 -0.16243012 -0.056436968 -0.12876152 -395.03712 0 1273300 -395.03712 -395.03712 0.014475608 0.019746559 0.0074117538 0.016268511 -395.03712 0 1273324 -395.03712 -395.03712 -0.0016621045 -0.032795732 -0.0052754662 0.033084884 -395.03712 0 Loop time of 0.732457 on 1 procs for 573 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 = -395.036563236 -395.037121092 -395.037121092 Force two-norm initial, final = 0.197272 5.81379e-05 Force max component initial, final = 0.137434 3.97617e-05 Final line search alpha, max atom move = 1 3.97617e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62311 | 0.62311 | 0.62311 | 0.0 | 85.07 Neigh | 0.026936 | 0.026936 | 0.026936 | 0.0 | 3.68 Comm | 0.020594 | 0.020594 | 0.020594 | 0.0 | 2.81 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.08 Other | | 0.06107 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 54 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 : 1273324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273324 -395.06791 -395.06791 -135.73855 -152.39372 -5.145761 -249.67617 -395.06791 0 1273400 -395.06951 -395.06951 23.948877 26.464874 19.669364 25.712391 -395.06951 0 1273500 -395.06953 -395.06953 0.32194152 1.0063362 -0.42280279 0.38229113 -395.06953 0 1273600 -395.06953 -395.06953 0.13295247 -0.18076907 0.77376196 -0.19413547 -395.06953 0 1273700 -395.06953 -395.06953 0.00086075885 -0.0015938371 0.00049577039 0.0036803433 -395.06953 0 1273766 -395.06953 -395.06953 0.00040512057 0.004106411 -0.00063798665 -0.0022530626 -395.06953 0 Loop time of 0.602621 on 1 procs for 442 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067906886 -395.069531027 -395.069531027 Force two-norm initial, final = 0.36585 6.78598e-06 Force max component initial, final = 0.300017 4.93357e-06 Final line search alpha, max atom move = 1 4.93357e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50303 | 0.50303 | 0.50303 | 0.0 | 83.47 Neigh | 0.031547 | 0.031547 | 0.031547 | 0.0 | 5.23 Comm | 0.017476 | 0.017476 | 0.017476 | 0.0 | 2.90 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.08 Other | | 0.04996 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 1273766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273766 -395.10265 -395.10265 -135.04848 -106.91598 -43.313255 -254.9162 -395.10265 0 1273800 -395.10384 -395.10384 -40.621257 -5.4825147 -69.072156 -47.309098 -395.10384 0 1273900 -395.10397 -395.10397 8.6383861 10.685916 5.3218082 9.9074344 -395.10397 0 1274000 -395.10397 -395.10397 0.25471455 0.38265558 0.40235438 -0.020866303 -395.10397 0 1274100 -395.10397 -395.10397 0.0019006197 0.002177074 0.0019586079 0.0015661772 -395.10397 0 1274200 -395.10397 -395.10397 -3.0822258e-06 4.4637089e-06 -1.1313836e-05 -2.39655e-06 -395.10397 0 1274300 -395.10397 -395.10397 1.1875798e-08 -6.2106072e-09 1.9868877e-08 2.1969125e-08 -395.10397 0 1274400 -395.10397 -395.10397 1.2330261e-09 -9.7609238e-11 2.159837e-09 1.6368507e-09 -395.10397 0 1274431 -395.10397 -395.10397 4.5604282e-09 5.4497402e-09 -4.2450902e-09 1.2476635e-08 -395.10397 0 Loop time of 0.895428 on 1 procs for 665 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102648926 -395.103973147 -395.103973147 Force two-norm initial, final = 0.34965 1.73238e-11 Force max component initial, final = 0.306223 1.49883e-11 Final line search alpha, max atom move = 1 1.49883e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 84.27 Neigh | 0.038224 | 0.038224 | 0.038224 | 0.0 | 4.27 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.86 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.07604 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 1274431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274431 -395.13119 -395.13119 -93.214264 -28.601894 -73.215745 -177.82515 -395.13119 0 1274500 -395.13175 -395.13175 2.8105605 5.6065652 2.0103646 0.81475172 -395.13175 0 1274600 -395.13177 -395.13177 -0.73058364 -0.79699503 -0.70238381 -0.69237207 -395.13177 0 1274700 -395.13177 -395.13177 -0.15823124 -0.97967351 -0.197966 0.70294581 -395.13177 0 1274800 -395.13177 -395.13177 0.00033405251 0.0009208909 -0.0018359679 0.0019172346 -395.13177 0 1274900 -395.13177 -395.13177 2.7661583e-06 9.6050267e-06 8.3955163e-06 -9.7020682e-06 -395.13177 0 1275000 -395.13177 -395.13177 8.2636793e-08 2.1592555e-08 -6.5926584e-08 2.9224441e-07 -395.13177 0 1275100 -395.13177 -395.13177 -7.1362095e-10 -8.7972413e-10 -6.2543708e-10 -6.3570163e-10 -395.13177 0 1275117 -395.13177 -395.13177 6.0744182e-11 1.6445374e-10 2.5263253e-10 -2.3485372e-10 -395.13177 0 Loop time of 0.863463 on 1 procs for 686 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 = -395.13118608 -395.131771121 -395.131771121 Force two-norm initial, final = 0.242377 7.86422e-13 Force max component initial, final = 0.213562 3.03365e-13 Final line search alpha, max atom move = 1 3.03365e-13 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73642 | 0.73642 | 0.73642 | 0.0 | 85.29 Neigh | 0.028423 | 0.028423 | 0.028423 | 0.0 | 3.29 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 2.81 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.07346 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275117 -395.1477 -395.1477 -56.800376 42.767871 -87.52681 -125.64219 -395.1477 0 1275200 -395.148 -395.148 0.68565884 1.3861084 0.31122543 0.35964275 -395.148 0 1275300 -395.148 -395.148 -0.17641983 -0.17717212 -0.49548486 0.14339749 -395.148 0 1275400 -395.148 -395.148 -0.22098186 -0.27783048 -0.16521564 -0.21989946 -395.148 0 1275410 -395.148 -395.148 -0.020200093 0.078812162 -0.12948697 -0.0099254707 -395.148 0 Loop time of 0.394528 on 1 procs for 293 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 = -395.147701865 -395.148000381 -395.148000381 Force two-norm initial, final = 0.195881 0.000188382 Force max component initial, final = 0.150867 0.000155483 Final line search alpha, max atom move = 1 0.000155483 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31759 | 0.31759 | 0.31759 | 0.0 | 80.50 Neigh | 0.032425 | 0.032425 | 0.032425 | 0.0 | 8.22 Comm | 0.011989 | 0.011989 | 0.011989 | 0.0 | 3.04 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.08 Other | | 0.03214 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 59 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 : 1275410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275410 -395.1515 -395.1515 24.899599 192.72949 -77.467135 -40.56356 -395.1515 0 1275500 -395.15159 -395.15159 1.5328517 2.939354 0.46405313 1.195148 -395.15159 0 1275600 -395.15159 -395.15159 0.41564248 0.14408655 0.65364069 0.44920021 -395.15159 0 1275700 -395.15159 -395.15159 -0.0061797239 -0.0023854577 -0.0072273091 -0.0089264049 -395.15159 0 1275800 -395.15159 -395.15159 0.0002241111 0.00030516466 0.00039940426 -3.2235612e-05 -395.15159 0 1275900 -395.15159 -395.15159 1.2197957e-08 2.730615e-08 1.4563733e-07 -1.3634961e-07 -395.15159 0 1276000 -395.15159 -395.15159 -7.7976333e-09 -4.8181528e-09 -1.1707204e-08 -6.8675428e-09 -395.15159 0 1276048 -395.15159 -395.15159 -8.8638958e-10 -3.3843438e-09 -3.5351022e-10 1.0786853e-09 -395.15159 0 Loop time of 0.814223 on 1 procs for 638 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151503368 -395.151586549 -395.151586549 Force two-norm initial, final = 0.254575 4.46648e-12 Force max component initial, final = 0.231397 4.06222e-12 Final line search alpha, max atom move = 1 4.06222e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71153 | 0.71153 | 0.71153 | 0.0 | 87.39 Neigh | 0.0090537 | 0.0090537 | 0.0090537 | 0.0 | 1.11 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 2.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.07082 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 1276048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276048 -395.14313 -395.14313 93.791368 292.31329 -69.078676 58.139487 -395.14313 0 1276100 -395.1433 -395.1433 -3.5332072 -6.8086674 -2.8185463 -0.972408 -395.1433 0 1276200 -395.14331 -395.14331 -0.67676507 -1.2709551 0.18524479 -0.94458488 -395.14331 0 1276300 -395.14331 -395.14331 -0.63783748 -1.5198166 -0.22074959 -0.17294624 -395.14331 0 1276400 -395.14331 -395.14331 -0.21542975 0.99255144 -1.1437305 -0.49511022 -395.14331 0 1276500 -395.14331 -395.14331 0.11356886 0.39303897 -0.17463781 0.12230543 -395.14331 0 1276600 -395.14331 -395.14331 0.13570361 -0.028522559 0.32043729 0.1151961 -395.14331 0 1276700 -395.14331 -395.14331 0.06437331 -0.0045729707 0.27867005 -0.080977152 -395.14331 0 1276800 -395.14331 -395.14331 -0.0012179116 0.0023019428 -0.018003636 0.012047958 -395.14331 0 1276900 -395.14331 -395.14331 -0.0012580488 -0.00098979 -0.0014327522 -0.0013516042 -395.14331 0 1277000 -395.14331 -395.14331 7.5528117e-06 8.2039512e-06 8.9602099e-06 5.494274e-06 -395.14331 0 1277080 -395.14331 -395.14331 -2.0692095e-07 -1.4232237e-07 -1.894478e-07 -2.8899269e-07 -395.14331 0 Loop time of 1.30824 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143130533 -395.143307077 -395.143307077 Force two-norm initial, final = 0.368384 4.49184e-10 Force max component initial, final = 0.350966 3.4703e-10 Final line search alpha, max atom move = 1 3.4703e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1424 | 1.1424 | 1.1424 | 0.0 | 87.32 Neigh | 0.01269 | 0.01269 | 0.01269 | 0.0 | 0.97 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 2.74 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.08 Other | | 0.116 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 1277080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277080 -395.12545 -395.12545 109.36434 265.38671 -70.39458 133.1009 -395.12545 0 1277100 -395.12588 -395.12588 23.859555 51.984873 51.912508 -32.318717 -395.12588 0 1277200 -395.12596 -395.12596 0.43404131 0.43051136 0.43023458 0.44137799 -395.12596 0 1277300 -395.12596 -395.12596 -0.054054905 -0.053427178 -0.045667816 -0.063069721 -395.12596 0 1277400 -395.12596 -395.12596 0.0016079332 0.0017212504 0.0016879 0.0014146492 -395.12596 0 1277500 -395.12596 -395.12596 -2.0620001e-09 -1.0313927e-08 -1.2105628e-09 5.3384894e-09 -395.12596 0 1277600 -395.12596 -395.12596 -1.1649345e-09 -1.1976609e-08 -4.7273768e-09 1.3209182e-08 -395.12596 0 1277609 -395.12596 -395.12596 -4.1833159e-09 4.4622211e-09 5.3723336e-09 -2.2384502e-08 -395.12596 0 Loop time of 0.673051 on 1 procs for 529 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125453998 -395.125959013 -395.125959013 Force two-norm initial, final = 0.370843 3.03604e-11 Force max component initial, final = 0.318683 2.68823e-11 Final line search alpha, max atom move = 1 2.68823e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56463 | 0.56463 | 0.56463 | 0.0 | 83.89 Neigh | 0.030642 | 0.030642 | 0.030642 | 0.0 | 4.55 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.0572 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 1277609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277609 -395.10139 -395.10139 102.37847 195.14716 -68.541189 180.52944 -395.10139 0 1277700 -395.1022 -395.1022 -0.27451142 -0.68473024 -0.35703229 0.21822827 -395.1022 0 1277800 -395.10221 -395.10221 0.011830178 -0.042703236 0.053850969 0.024342803 -395.10221 0 1277900 -395.10221 -395.10221 0.2067795 0.034910288 0.27051436 0.31491384 -395.10221 0 1278000 -395.10221 -395.10221 -0.014770027 -0.088464823 0.065657383 -0.02150264 -395.10221 0 1278100 -395.10221 -395.10221 -0.019772676 0.00077394398 -0.059619935 -0.00047203696 -395.10221 0 1278200 -395.10221 -395.10221 -0.0032958843 -0.0025235757 -0.0050726644 -0.0022914127 -395.10221 0 1278300 -395.10221 -395.10221 -0.00061229597 -0.00089212734 0.00022391736 -0.0011686779 -395.10221 0 1278400 -395.10221 -395.10221 -8.8266201e-06 -8.8545182e-06 -9.0052439e-06 -8.6200982e-06 -395.10221 0 1278500 -395.10221 -395.10221 1.6931445e-08 1.5267652e-08 1.8617941e-08 1.6908743e-08 -395.10221 0 1278600 -395.10221 -395.10221 -3.1665735e-09 -5.0845465e-09 -4.2328336e-09 -1.8234041e-10 -395.10221 0 1278629 -395.10221 -395.10221 1.8583978e-09 1.6097953e-09 1.0295964e-09 2.9358015e-09 -395.10221 0 Loop time of 1.35243 on 1 procs for 1020 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 = -395.101385048 -395.102210587 -395.102210587 Force two-norm initial, final = 0.339071 4.67431e-12 Force max component initial, final = 0.234384 3.52615e-12 Final line search alpha, max atom move = 1 3.52615e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 85.92 Neigh | 0.032535 | 0.032535 | 0.032535 | 0.0 | 2.41 Comm | 0.038138 | 0.038138 | 0.038138 | 0.0 | 2.82 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.02 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.09 Other | | 0.1182 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278629 -395.07078 -395.07078 68.93935 77.449625 -57.577724 186.94615 -395.07078 0 1278700 -395.07166 -395.07166 -1.3084003 -2.0270691 -2.6063515 0.70821978 -395.07166 0 1278800 -395.07167 -395.07167 1.2149871 -0.4947609 2.8380105 1.3017117 -395.07167 0 1278900 -395.07167 -395.07167 0.34352248 -0.0052334941 0.25221484 0.7835861 -395.07167 0 1279000 -395.07167 -395.07167 -1.2024498 -1.3098064 -1.1521866 -1.1453564 -395.07167 0 1279100 -395.07167 -395.07167 -0.002617912 0.034372604 -0.044988447 0.0027621079 -395.07167 0 1279135 -395.07167 -395.07167 -0.0001165924 0.00029838369 -0.00036405145 -0.00028410944 -395.07167 0 Loop time of 0.63256 on 1 procs for 506 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 = -395.07077806 -395.071673777 -395.071673777 Force two-norm initial, final = 0.267678 2.97955e-06 Force max component initial, final = 0.224579 5.08967e-07 Final line search alpha, max atom move = 1 5.08967e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53161 | 0.53161 | 0.53161 | 0.0 | 84.04 Neigh | 0.030561 | 0.030561 | 0.030561 | 0.0 | 4.83 Comm | 0.017927 | 0.017927 | 0.017927 | 0.0 | 2.83 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.08 Other | | 0.05182 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279135 -395.03133 -395.03133 1.4109361 -115.52977 -43.215797 162.97838 -395.03133 0 1279200 -395.03213 -395.03213 -2.7101077 -2.9000644 -1.0340746 -4.1961841 -395.03213 0 1279300 -395.03214 -395.03214 0.0017506798 0.07033839 0.0023534685 -0.067439819 -395.03214 0 1279400 -395.03214 -395.03214 0.0055514313 0.0034551535 0.075117072 -0.061917931 -395.03214 0 1279500 -395.03214 -395.03214 -0.0080799647 0.0029068676 -0.045419116 0.018272354 -395.03214 0 1279600 -395.03214 -395.03214 -3.7698271e-05 -8.2442348e-05 -0.00012434605 9.3693588e-05 -395.03214 0 1279700 -395.03214 -395.03214 -7.8261763e-07 -7.9553563e-07 -1.2601313e-07 -1.4263041e-06 -395.03214 0 1279800 -395.03214 -395.03214 -4.8019618e-08 -1.5292754e-07 1.9593524e-07 -1.8706655e-07 -395.03214 0 1279900 -395.03214 -395.03214 -8.6137827e-08 -1.0769246e-07 -5.8153707e-08 -9.2567311e-08 -395.03214 0 1280000 -395.03214 -395.03214 3.8147329e-09 6.7587564e-10 7.2158559e-09 3.5524671e-09 -395.03214 0 1280039 -395.03214 -395.03214 -5.426711e-09 -9.0442519e-09 -4.0239675e-09 -3.2119135e-09 -395.03214 0 Loop time of 1.13952 on 1 procs for 904 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031325869 -395.032144859 -395.032144859 Force two-norm initial, final = 0.260641 1.54276e-11 Force max component initial, final = 0.195815 1.08692e-11 Final line search alpha, max atom move = 1 1.08692e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98932 | 0.98932 | 0.98932 | 0.0 | 86.82 Neigh | 0.018301 | 0.018301 | 0.018301 | 0.0 | 1.61 Comm | 0.031342 | 0.031342 | 0.031342 | 0.0 | 2.75 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.08 Other | | 0.09938 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280039 -394.98232 -394.98232 -23.308814 -243.8487 -19.731121 193.65337 -394.98232 0 1280100 -394.98352 -394.98352 1.618522 7.8410142 4.1413823 -7.1268305 -394.98352 0 1280200 -394.98355 -394.98355 -0.33391817 -1.8929959 -1.1316107 2.0228522 -394.98355 0 1280300 -394.98355 -394.98355 0.10754809 0.069406081 0.12583203 0.12740617 -394.98355 0 1280400 -394.98355 -394.98355 0.0033631316 0.0016880526 0.0054088936 0.0029924484 -394.98355 0 1280500 -394.98355 -394.98355 0.00028634844 0.00191977 0.00020922082 -0.0012699455 -394.98355 0 1280600 -394.98355 -394.98355 2.0625076e-06 2.9383335e-06 1.8974407e-06 1.3517488e-06 -394.98355 0 1280700 -394.98355 -394.98355 -4.3629498e-09 -3.4975693e-08 -1.5726794e-08 3.7613638e-08 -394.98355 0 1280800 -394.98355 -394.98355 -4.8603276e-09 -6.9344501e-09 -6.3563285e-10 -7.0108998e-09 -394.98355 0 1280889 -394.98355 -394.98355 -2.0657003e-09 -2.8981807e-09 -1.8866723e-09 -1.4122479e-09 -394.98355 0 Loop time of 1.06416 on 1 procs for 850 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982317567 -394.983546004 -394.983546004 Force two-norm initial, final = 0.388727 4.71515e-12 Force max component initial, final = 0.292993 3.48373e-12 Final line search alpha, max atom move = 1 3.48373e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90586 | 0.90586 | 0.90586 | 0.0 | 85.12 Neigh | 0.035254 | 0.035254 | 0.035254 | 0.0 | 3.31 Comm | 0.030087 | 0.030087 | 0.030087 | 0.0 | 2.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.08 Other | | 0.09189 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280889 -394.92907 -394.92907 58.455879 -155.64166 7.8303908 323.17891 -394.92907 0 1280900 -394.93133 -394.93133 -65.410607 -112.6543 123.88708 -207.4646 -394.93133 0 1281000 -394.93181 -394.93181 9.504335 -13.471528 22.60705 19.377484 -394.93181 0 1281100 -394.93183 -394.93183 -0.10483571 -0.13404093 -0.18241779 0.0019515915 -394.93183 0 1281200 -394.93183 -394.93183 -0.049495222 -0.68579699 0.5611216 -0.023810275 -394.93183 0 1281300 -394.93183 -394.93183 -0.003129685 -0.0029576925 -0.0036808763 -0.0027504863 -394.93183 0 1281400 -394.93183 -394.93183 -7.1034258e-06 -7.8644836e-05 -9.2861012e-05 0.00015019557 -394.93183 0 1281436 -394.93183 -394.93183 -6.1555004e-07 1.998166e-06 5.6364656e-06 -9.4812817e-06 -394.93183 0 Loop time of 0.708906 on 1 procs for 547 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.92906708 -394.931828055 -394.931828055 Force two-norm initial, final = 0.455639 1.58746e-08 Force max component initial, final = 0.388325 1.13903e-08 Final line search alpha, max atom move = 1 1.13903e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5937 | 0.5937 | 0.5937 | 0.0 | 83.75 Neigh | 0.033762 | 0.033762 | 0.033762 | 0.0 | 4.76 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 2.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.09 Other | | 0.06 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 1281436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281436 -394.95908 -394.95908 -75.055457 -53.076965 49.592395 -221.6818 -394.95908 0 1281500 -394.95971 -394.95971 -1.3707115 -0.40265842 -3.2960043 -0.41347169 -394.95971 0 1281600 -394.95975 -394.95975 -0.33954498 -0.3154638 -0.28228864 -0.42088249 -394.95975 0 1281700 -394.95975 -394.95975 -0.25148495 -0.2983185 -0.021557658 -0.4345787 -394.95975 0 1281800 -394.95975 -394.95975 -0.019498396 -0.025157433 -0.020087232 -0.013250522 -394.95975 0 1281900 -394.95975 -394.95975 -0.011456027 -0.0093521909 -0.015419951 -0.00959594 -394.95975 0 1282000 -394.95975 -394.95975 -1.9568959e-06 -4.5291314e-06 9.8325274e-06 -1.1174084e-05 -394.95975 0 1282100 -394.95975 -394.95975 7.7608265e-06 1.0630701e-05 5.9162534e-06 6.7355251e-06 -394.95975 0 1282200 -394.95975 -394.95975 1.1643185e-09 3.9415183e-09 1.6400697e-09 -2.0886324e-09 -394.95975 0 1282300 -394.95975 -394.95975 -8.3309811e-09 -7.7781569e-09 -6.0398626e-09 -1.1174924e-08 -394.95975 0 1282400 -394.95975 -394.95975 -7.5582583e-10 5.8753231e-10 -3.5532841e-09 6.9827424e-10 -394.95975 0 1282460 -394.95975 -394.95975 -6.3541468e-10 1.6100701e-10 -8.5700673e-10 -1.2102443e-09 -394.95975 0 Loop time of 1.31779 on 1 procs for 1024 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.959083935 -394.959745936 -394.959745936 Force two-norm initial, final = 0.286795 1.95652e-12 Force max component initial, final = 0.266424 1.45464e-12 Final line search alpha, max atom move = 1 1.45464e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1348 | 1.1348 | 1.1348 | 0.0 | 86.12 Neigh | 0.029796 | 0.029796 | 0.029796 | 0.0 | 2.26 Comm | 0.037065 | 0.037065 | 0.037065 | 0.0 | 2.81 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.09 Other | | 0.1146 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282460 -394.9103 -394.9103 110.70711 -36.069881 -4.6651349 372.85635 -394.9103 0 1282500 -394.91317 -394.91317 -11.610844 -23.743793 -47.630621 36.541881 -394.91317 0 1282600 -394.91332 -394.91332 -0.3574338 -0.37270491 -1.3060947 0.6064982 -394.91332 0 1282700 -394.91332 -394.91332 0.0324361 -1.7912772 0.34182699 1.5467585 -394.91332 0 1282800 -394.91332 -394.91332 0.010374604 0.0034322936 0.012293579 0.015397938 -394.91332 0 1282888 -394.91332 -394.91332 -5.2540906e-07 -3.7491504e-06 -6.6079584e-06 8.7808817e-06 -394.91332 0 Loop time of 0.568504 on 1 procs for 428 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.91029528 -394.913323705 -394.913323705 Force two-norm initial, final = 0.476817 6.97477e-08 Force max component initial, final = 0.44804 1.46788e-08 Final line search alpha, max atom move = 1 1.46788e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46984 | 0.46984 | 0.46984 | 0.0 | 82.64 Neigh | 0.034028 | 0.034028 | 0.034028 | 0.0 | 5.99 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 3.02 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.08 Other | | 0.0469 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 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 : 1282888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282888 -394.86836 -394.86836 103.62087 -10.227851 -8.7615629 329.85203 -394.86836 0 1282900 -394.87011 -394.87011 -67.012271 -74.547685 -37.532296 -88.956831 -394.87011 0 1283000 -394.87057 -394.87057 -0.50233026 -1.3835372 0.30012651 -0.42358007 -394.87057 0 1283100 -394.87057 -394.87057 -0.9286067 -1.5711761 -1.4038559 0.18921198 -394.87057 0 1283200 -394.87057 -394.87057 -1.1543988 0.2362707 -2.1360332 -1.5634339 -394.87057 0 1283300 -394.87057 -394.87057 -0.0051230501 -0.0071919463 -0.00098423254 -0.0071929715 -394.87057 0 1283400 -394.87057 -394.87057 0.00086899377 0.000652344 -0.0017848831 0.0037395204 -394.87057 0 1283500 -394.87057 -394.87057 6.5294362e-05 -0.00028054293 0.00026197767 0.00021444834 -394.87057 0 1283600 -394.87057 -394.87057 2.211014e-08 3.2241454e-08 1.0853318e-08 2.3235649e-08 -394.87057 0 1283700 -394.87057 -394.87057 3.8165051e-08 5.7396827e-08 7.2738335e-08 -1.5640009e-08 -394.87057 0 1283773 -394.87057 -394.87057 -1.6918298e-09 -3.5677784e-09 -1.5543593e-10 -1.3522749e-09 -394.87057 0 Loop time of 1.17088 on 1 procs for 885 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 = -394.868361433 -394.870573364 -394.870573364 Force two-norm initial, final = 0.419558 5.42158e-12 Force max component initial, final = 0.396465 4.28967e-12 Final line search alpha, max atom move = 1 4.28967e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 84.64 Neigh | 0.045271 | 0.045271 | 0.045271 | 0.0 | 3.87 Comm | 0.033762 | 0.033762 | 0.033762 | 0.0 | 2.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.09 Other | | 0.09954 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283773 -394.82926 -394.82926 103.89943 3.668505 -11.660778 319.69057 -394.82926 0 1283800 -394.83099 -394.83099 5.793269 4.4632496 8.1094039 4.8071533 -394.83099 0 1283900 -394.8311 -394.8311 0.15061564 -0.13764047 0.12692994 0.46255745 -394.8311 0 1284000 -394.8311 -394.8311 0.017919454 0.029738794 0.0086267976 0.01539277 -394.8311 0 1284100 -394.8311 -394.8311 0.0018208505 0.0039209636 0.0083911186 -0.0068495307 -394.8311 0 1284200 -394.8311 -394.8311 5.7638713e-07 -9.6392877e-05 6.676384e-05 3.1358198e-05 -394.8311 0 1284300 -394.8311 -394.8311 7.6924089e-09 3.3318235e-06 1.1740435e-06 -4.4827897e-06 -394.8311 0 1284400 -394.8311 -394.8311 -2.7316346e-08 -1.141294e-07 -1.2190103e-08 4.4370461e-08 -394.8311 0 1284445 -394.8311 -394.8311 1.442904e-08 3.5150548e-08 -1.5804422e-08 2.3940995e-08 -394.8311 0 Loop time of 0.903452 on 1 procs for 672 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.829256312 -394.831100924 -394.831100924 Force two-norm initial, final = 0.403582 5.50338e-11 Force max component initial, final = 0.384336 4.22703e-11 Final line search alpha, max atom move = 1 4.22703e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75621 | 0.75621 | 0.75621 | 0.0 | 83.70 Neigh | 0.042892 | 0.042892 | 0.042892 | 0.0 | 4.75 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.86 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.07757 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 74 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 : 1284445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284445 -394.79448 -394.79448 113.57886 28.946125 -11.336741 323.12719 -394.79448 0 1284500 -394.79605 -394.79605 25.134072 38.920595 28.153074 8.3285464 -394.79605 0 1284600 -394.79612 -394.79612 0.82700997 0.45904375 0.22362155 1.7983646 -394.79612 0 1284700 -394.79612 -394.79612 -0.17890478 0.5268027 -1.079959 0.016442008 -394.79612 0 1284800 -394.79612 -394.79612 -0.046015721 0.41428447 -0.34298135 -0.20935028 -394.79612 0 1284900 -394.79612 -394.79612 -0.10811153 -0.00060141013 -0.15445991 -0.16927327 -394.79612 0 1285000 -394.79612 -394.79612 -0.00037093286 -0.00087416349 -0.00034732164 0.00010868654 -394.79612 0 1285100 -394.79612 -394.79612 -1.6226683e-06 -1.460211e-05 -3.1710602e-05 4.1444707e-05 -394.79612 0 1285200 -394.79612 -394.79612 2.1927531e-07 5.764609e-08 4.840327e-08 5.5177656e-07 -394.79612 0 1285300 -394.79612 -394.79612 1.0079868e-10 -4.8689271e-09 5.623744e-09 -4.5242087e-10 -394.79612 0 1285362 -394.79612 -394.79612 -4.2077923e-09 -1.1872736e-08 -2.7402838e-09 1.9896425e-09 -394.79612 0 Loop time of 1.18777 on 1 procs for 917 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 = -394.794482928 -394.796123981 -394.796123981 Force two-norm initial, final = 0.405909 1.50183e-11 Force max component initial, final = 0.38855 1.42802e-11 Final line search alpha, max atom move = 1 1.42802e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 85.19 Neigh | 0.039776 | 0.039776 | 0.039776 | 0.0 | 3.35 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 2.80 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.08 Other | | 0.1016 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 73 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 : 1285362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285362 -394.76575 -394.76575 122.31468 64.050418 -8.5942087 311.48784 -394.76575 0 1285400 -394.76705 -394.76705 -5.3432253 -2.3676496 1.87649 -15.538516 -394.76705 0 1285500 -394.76712 -394.76712 -0.69365302 0.45656665 -1.6227821 -0.91474359 -394.76712 0 1285600 -394.76712 -394.76712 0.5623829 0.63658727 0.36928444 0.68127699 -394.76712 0 1285700 -394.76712 -394.76712 0.25957175 0.27171588 0.40581592 0.10118347 -394.76712 0 1285800 -394.76712 -394.76712 0.10400656 0.064144693 0.059746779 0.18812821 -394.76712 0 1285900 -394.76712 -394.76712 0.15410055 0.22855955 0.13858897 0.09515312 -394.76712 0 1286000 -394.76712 -394.76712 -0.026452804 0.10862336 -0.030480813 -0.15750096 -394.76712 0 1286100 -394.76712 -394.76712 -0.0070718065 -0.017572654 0.00090487847 -0.0045476441 -394.76712 0 1286200 -394.76712 -394.76712 -1.1031553e-05 0.0001558019 -0.00016730492 -2.159164e-05 -394.76712 0 1286229 -394.76712 -394.76712 4.9296399e-07 -2.5693946e-06 -2.0596704e-05 2.4644991e-05 -394.76712 0 Loop time of 1.12967 on 1 procs for 867 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.765754839 -394.767118407 -394.767118407 Force two-norm initial, final = 0.394812 5.54059e-08 Force max component initial, final = 0.374637 2.96399e-08 Final line search alpha, max atom move = 1 2.96399e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96357 | 0.96357 | 0.96357 | 0.0 | 85.30 Neigh | 0.038232 | 0.038232 | 0.038232 | 0.0 | 3.38 Comm | 0.031262 | 0.031262 | 0.031262 | 0.0 | 2.77 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.08 Other | | 0.09543 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 66 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 : 1286229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286229 -394.74423 -394.74423 120.52786 91.131644 -5.1380328 275.58998 -394.74423 0 1286300 -394.74518 -394.74518 -1.4983797 -2.2115276 -1.6993317 -0.58427993 -394.74518 0 1286400 -394.74519 -394.74519 -0.13529545 1.2918062 -0.4978761 -1.1998164 -394.74519 0 1286500 -394.74519 -394.74519 0.061626492 0.061950116 0.078788742 0.04414062 -394.74519 0 1286600 -394.74519 -394.74519 0.031614286 -0.18882964 0.061912087 0.22176041 -394.74519 0 1286700 -394.74519 -394.74519 0.00083303447 0.00017353486 0.00098564093 0.0013399276 -394.74519 0 1286800 -394.74519 -394.74519 -1.5365085e-05 0.00039403091 -8.6094501e-05 -0.00035403166 -394.74519 0 1286900 -394.74519 -394.74519 1.5880996e-06 -4.7318386e-05 1.0698247e-05 4.1384437e-05 -394.74519 0 1287000 -394.74519 -394.74519 7.2971141e-09 2.1902717e-08 -2.9666814e-08 2.9655439e-08 -394.74519 0 1287100 -394.74519 -394.74519 -7.0186899e-09 -1.0612871e-08 -6.4691473e-09 -3.9740516e-09 -394.74519 0 1287109 -394.74519 -394.74519 5.5401329e-09 -8.8548043e-10 8.3179979e-09 9.1878812e-09 -394.74519 0 Loop time of 1.11899 on 1 procs for 880 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 = -394.744228351 -394.745192975 -394.745192975 Force two-norm initial, final = 0.357782 1.52056e-11 Force max component initial, final = 0.331538 1.10529e-11 Final line search alpha, max atom move = 1 1.10529e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96917 | 0.96917 | 0.96917 | 0.0 | 86.61 Neigh | 0.023985 | 0.023985 | 0.023985 | 0.0 | 2.14 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 2.73 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.09415 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287109 -394.73053 -394.73053 101.52057 94.083618 -2.767816 213.2459 -394.73053 0 1287200 -394.73102 -394.73102 3.22746 -3.2462647 8.369023 4.5596218 -394.73102 0 1287300 -394.73103 -394.73103 0.74251989 0.91524582 0.59125007 0.72106378 -394.73103 0 1287400 -394.73103 -394.73103 0.087440357 0.16440753 0.11689618 -0.01898264 -394.73103 0 1287500 -394.73103 -394.73103 -0.2350519 -0.211039 -0.19685866 -0.29725805 -394.73103 0 1287600 -394.73103 -394.73103 8.8606245e-05 0.00055092731 3.9060618e-05 -0.00032416919 -394.73103 0 1287700 -394.73103 -394.73103 4.444164e-07 -4.1769488e-07 6.5243451e-06 -4.773401e-06 -394.73103 0 1287800 -394.73103 -394.73103 -1.819819e-07 1.2047499e-07 -1.8659347e-07 -4.7982722e-07 -394.73103 0 1287900 -394.73103 -394.73103 1.3034417e-08 3.9645276e-08 8.9125995e-09 -9.454624e-09 -394.73103 0 1288000 -394.73103 -394.73103 8.3597711e-11 1.2467796e-09 1.7716399e-09 -2.7676264e-09 -394.73103 0 1288032 -394.73103 -394.73103 -1.0567726e-09 -1.3749282e-09 -1.957466e-09 1.6207625e-10 -394.73103 0 Loop time of 1.19719 on 1 procs for 923 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730527415 -394.731034321 -394.731034321 Force two-norm initial, final = 0.285298 2.94342e-12 Force max component initial, final = 0.256595 2.35602e-12 Final line search alpha, max atom move = 1 2.35602e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 84.95 Neigh | 0.046425 | 0.046425 | 0.046425 | 0.0 | 3.88 Comm | 0.033193 | 0.033193 | 0.033193 | 0.0 | 2.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.09 Other | | 0.09933 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 79 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 : 1288032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288032 -394.72457 -394.72457 57.144238 56.751664 -5.4555442 120.1366 -394.72457 0 1288100 -394.72469 -394.72469 1.0305997 9.2422138 -2.0039254 -4.1464893 -394.72469 0 1288200 -394.7247 -394.7247 0.32019036 0.47810885 2.1982017 -1.7157395 -394.7247 0 1288300 -394.7247 -394.7247 0.030471332 0.042234006 0.018840906 0.030339085 -394.7247 0 1288400 -394.7247 -394.7247 -0.02242776 0.0060749806 -0.054383547 -0.018974712 -394.7247 0 1288500 -394.7247 -394.7247 -5.3398058e-07 -3.5778527e-05 7.9786374e-06 2.6197947e-05 -394.7247 0 1288600 -394.7247 -394.7247 4.2257918e-08 2.8008825e-07 -1.8802168e-07 3.4707178e-08 -394.7247 0 1288700 -394.7247 -394.7247 -9.7425516e-09 -6.0909529e-09 -1.5664126e-08 -7.4725754e-09 -394.7247 0 1288707 -394.7247 -394.7247 1.7390631e-09 4.104395e-10 2.6635328e-09 2.1432171e-09 -394.7247 0 Loop time of 0.886348 on 1 procs for 675 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 = -394.724571038 -394.724699815 -394.724699815 Force two-norm initial, final = 0.16166 4.42062e-12 Force max component initial, final = 0.144584 3.20607e-12 Final line search alpha, max atom move = 1 3.20607e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76289 | 0.76289 | 0.76289 | 0.0 | 86.07 Neigh | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.50 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 2.70 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.07638 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 33 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 : 1288707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288707 -394.72591 -394.72591 2.3361485 -0.42379138 -8.517818 15.950055 -394.72591 0 1288800 -394.72594 -394.72594 0.5120073 0.7144741 0.72486809 0.096679701 -394.72594 0 1288900 -394.72594 -394.72594 0.50683305 -0.090295315 1.0902421 0.52055237 -394.72594 0 1289000 -394.72594 -394.72594 0.2523381 0.73614411 -0.2092123 0.23008249 -394.72594 0 1289100 -394.72594 -394.72594 0.039011617 0.12678971 0.0036192988 -0.013374159 -394.72594 0 1289200 -394.72594 -394.72594 0.0039532461 0.018775554 -0.032797907 0.025882091 -394.72594 0 1289300 -394.72594 -394.72594 -0.0019171375 0.047174632 -0.078310091 0.025384046 -394.72594 0 1289400 -394.72594 -394.72594 0.00060549541 0.027087906 -0.016372016 -0.0088994044 -394.72594 0 1289500 -394.72594 -394.72594 -5.6987437e-05 0.00040880712 -0.00034462841 -0.00023514102 -394.72594 0 1289600 -394.72594 -394.72594 -2.9244364e-05 2.7266419e-05 -0.00011928131 4.2817977e-06 -394.72594 0 1289700 -394.72594 -394.72594 -2.9925163e-06 -1.8511547e-06 -3.4919855e-06 -3.6344087e-06 -394.72594 0 1289800 -394.72594 -394.72594 -1.8586002e-08 -2.3960521e-08 -2.0707544e-08 -1.108994e-08 -394.72594 0 1289900 -394.72594 -394.72594 -1.0285229e-09 -2.3005213e-09 -3.6415234e-09 2.8564759e-09 -394.72594 0 1289957 -394.72594 -394.72594 1.2837247e-09 3.0013467e-10 -8.2660378e-10 4.3776433e-09 -394.72594 0 Loop time of 1.60258 on 1 procs for 1250 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 = -394.725906963 -394.725936738 -394.725936738 Force two-norm initial, final = 0.0275408 5.65017e-12 Force max component initial, final = 0.0191977 5.26884e-12 Final line search alpha, max atom move = 1 5.26884e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4122 | 1.4122 | 1.4122 | 0.0 | 88.12 Neigh | 0.0066879 | 0.0066879 | 0.0066879 | 0.0 | 0.42 Comm | 0.042322 | 0.042322 | 0.042322 | 0.0 | 2.64 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0014603 | 0.0014603 | 0.0014603 | 0.0 | 0.09 Other | | 0.1396 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289957 -394.73461 -394.73461 -40.241743 -39.499511 -3.9932903 -77.232427 -394.73461 0 1290000 -394.73484 -394.73484 -4.2743579 5.3131196 -10.658605 -7.4775881 -394.73484 0 1290100 -394.73484 -394.73484 0.52055878 0.84087179 0.42809395 0.29271059 -394.73484 0 1290200 -394.73484 -394.73484 0.56914492 0.36373754 0.96686785 0.37682938 -394.73484 0 1290300 -394.73484 -394.73484 0.28331042 0.049222856 0.41750519 0.38320323 -394.73484 0 1290400 -394.73484 -394.73484 -0.014105028 -0.011465298 -0.0096548484 -0.021194938 -394.73484 0 1290500 -394.73484 -394.73484 0.00094020147 0.0010088538 0.00093522453 0.00087652607 -394.73484 0 1290600 -394.73484 -394.73484 -4.0989318e-06 1.1854556e-05 -6.6189365e-06 -1.7532415e-05 -394.73484 0 1290700 -394.73484 -394.73484 6.3811954e-09 -4.4390919e-08 2.8670324e-07 -2.2316873e-07 -394.73484 0 1290791 -394.73484 -394.73484 3.9358184e-09 4.6478872e-09 5.0860594e-09 2.0735085e-09 -394.73484 0 Loop time of 1.07769 on 1 procs for 834 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.734609531 -394.734844811 -394.734844811 Force two-norm initial, final = 0.113093 8.68939e-12 Force max component initial, final = 0.0929572 6.12089e-12 Final line search alpha, max atom move = 1 6.12089e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93509 | 0.93509 | 0.93509 | 0.0 | 86.77 Neigh | 0.020324 | 0.020324 | 0.020324 | 0.0 | 1.89 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 2.68 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.09 Other | | 0.09229 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 1290791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290791 -394.75111 -394.75111 -65.475061 -48.437218 7.2251536 -155.21312 -394.75111 0 1290800 -394.75156 -394.75156 19.342532 19.699365 15.654709 22.673522 -394.75156 0 1290900 -394.75174 -394.75174 0.46101165 -0.62037884 1.6291635 0.37425033 -394.75174 0 1291000 -394.75174 -394.75174 -0.025088263 -0.25985198 0.1320779 0.05250929 -394.75174 0 1291100 -394.75174 -394.75174 0.00055862355 0.055604296 0.018003653 -0.071932078 -394.75174 0 1291200 -394.75174 -394.75174 1.2804596e-05 -6.7154304e-05 -6.2363965e-05 0.00016793206 -394.75174 0 1291300 -394.75174 -394.75174 -1.9205206e-07 -7.3182003e-08 -4.6574386e-07 -3.7230312e-08 -394.75174 0 1291373 -394.75174 -394.75174 -4.2248965e-08 -1.34088e-07 1.385126e-07 -1.311715e-07 -394.75174 0 Loop time of 0.772436 on 1 procs for 582 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 = -394.751114823 -394.75173932 -394.75173932 Force two-norm initial, final = 0.206892 2.8341e-10 Force max component initial, final = 0.186797 1.66664e-10 Final line search alpha, max atom move = 1 1.66664e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65582 | 0.65582 | 0.65582 | 0.0 | 84.90 Neigh | 0.029736 | 0.029736 | 0.029736 | 0.0 | 3.85 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 2.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.08 Other | | 0.06501 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 1291373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291373 -394.77586 -394.77586 -80.050713 -37.238559 17.4255 -220.33908 -394.77586 0 1291400 -394.77684 -394.77684 3.6723184 2.1314048 -4.3759957 13.261546 -394.77684 0 1291500 -394.77695 -394.77695 -1.5479432 -4.8348719 1.2803662 -1.0893239 -394.77695 0 1291600 -394.77695 -394.77695 0.092108125 0.059552802 0.15612212 0.060649453 -394.77695 0 1291700 -394.77695 -394.77695 0.037860398 0.038481109 0.031744653 0.043355433 -394.77695 0 1291800 -394.77695 -394.77695 -0.00014499259 0.0002054302 -0.00011760805 -0.00052279992 -394.77695 0 1291900 -394.77695 -394.77695 -1.2086476e-05 -9.4639823e-06 -1.4376404e-05 -1.241904e-05 -394.77695 0 1292000 -394.77695 -394.77695 3.5888289e-09 -1.9275966e-08 6.9267384e-09 2.3115714e-08 -394.77695 0 1292022 -394.77695 -394.77695 -3.4203635e-09 -3.470203e-09 -3.4550369e-09 -3.3358505e-09 -394.77695 0 Loop time of 0.848463 on 1 procs for 649 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 = -394.775864989 -394.77695017 -394.77695017 Force two-norm initial, final = 0.282922 7.97421e-12 Force max component initial, final = 0.265134 4.175e-12 Final line search alpha, max atom move = 1 4.175e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72355 | 0.72355 | 0.72355 | 0.0 | 85.28 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 3.46 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.07067 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292022 -394.8091 -394.8091 -92.720226 -22.460745 20.70169 -276.40162 -394.8091 0 1292100 -394.81064 -394.81064 14.137939 10.943041 13.572583 17.898193 -394.81064 0 1292200 -394.81066 -394.81066 0.049945107 0.28895365 -0.18487873 0.045760398 -394.81066 0 1292300 -394.81066 -394.81066 0.44666342 0.75597322 0.35963497 0.22438206 -394.81066 0 1292400 -394.81066 -394.81066 -0.031549239 0.046719684 -0.077343402 -0.064023998 -394.81066 0 1292500 -394.81066 -394.81066 -0.0013332532 0.0039408819 -0.0164672 0.0085265587 -394.81066 0 1292537 -394.81066 -394.81066 8.3339288e-05 0.00014857968 0.00010978423 -8.3460528e-06 -394.81066 0 Loop time of 0.708796 on 1 procs for 515 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.809103916 -394.810663438 -394.810663438 Force two-norm initial, final = 0.349359 5.87953e-07 Force max component initial, final = 0.332529 1.78709e-07 Final line search alpha, max atom move = 1 1.78709e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59443 | 0.59443 | 0.59443 | 0.0 | 83.87 Neigh | 0.035789 | 0.035789 | 0.035789 | 0.0 | 5.05 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.08 Other | | 0.05797 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 57 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 : 1292537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292537 -394.85072 -394.85072 -110.31508 -16.662 14.978668 -329.26189 -394.85072 0 1292600 -394.85271 -394.85271 3.5448039 16.486196 7.74316 -13.594944 -394.85271 0 1292700 -394.8528 -394.8528 -0.48311647 1.386334 0.5169031 -3.3525865 -394.8528 0 1292800 -394.8528 -394.8528 0.67448846 0.7035723 1.393651 -0.073757887 -394.8528 0 1292900 -394.8528 -394.8528 -0.012383757 -0.0035869714 -0.036654906 0.0030906062 -394.8528 0 1293000 -394.8528 -394.8528 -0.033139459 0.14997768 -0.34240912 0.093013064 -394.8528 0 1293100 -394.8528 -394.8528 1.2050885e-06 0.00027239315 -0.00013342272 -0.00013535517 -394.8528 0 1293200 -394.8528 -394.8528 -3.4660277e-08 3.3878721e-07 6.3658157e-08 -5.064262e-07 -394.8528 0 1293300 -394.8528 -394.8528 -2.041589e-08 -2.2754195e-07 3.2291907e-08 1.3400237e-07 -394.8528 0 1293400 -394.8528 -394.8528 -2.2864214e-09 -3.1512523e-09 2.5318734e-09 -6.2398853e-09 -394.8528 0 1293410 -394.8528 -394.8528 -9.0562838e-10 -2.2747821e-09 -1.0714272e-09 6.2932418e-10 -394.8528 0 Loop time of 1.17038 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850723195 -394.852801779 -394.852801779 Force two-norm initial, final = 0.413069 3.25145e-12 Force max component initial, final = 0.396032 2.73525e-12 Final line search alpha, max atom move = 1 2.73525e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9943 | 0.9943 | 0.9943 | 0.0 | 84.96 Neigh | 0.044074 | 0.044074 | 0.044074 | 0.0 | 3.77 Comm | 0.032519 | 0.032519 | 0.032519 | 0.0 | 2.78 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.08 Other | | 0.09833 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 80 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 : 1293410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293410 -394.90072 -394.90072 -130.04784 -7.1086982 4.0709198 -387.10573 -394.90072 0 1293500 -394.90349 -394.90349 -9.4018583 -8.3526483 -2.3735954 -17.479331 -394.90349 0 1293600 -394.90353 -394.90353 -0.40203664 -0.61829349 -0.79969699 0.21188057 -394.90353 0 1293700 -394.90353 -394.90353 -0.15866099 0.21002964 -0.36362682 -0.32238578 -394.90353 0 1293800 -394.90353 -394.90353 -0.10417306 0.36881845 -0.33264599 -0.34869163 -394.90353 0 1293900 -394.90353 -394.90353 -0.14697578 -0.2467498 -0.079041536 -0.115136 -394.90353 0 1294000 -394.90353 -394.90353 -0.03645295 0.054131426 0.056617045 -0.22010732 -394.90353 0 1294100 -394.90353 -394.90353 -0.065493051 -0.015753799 -0.17343552 -0.0072898386 -394.90353 0 1294200 -394.90353 -394.90353 0.00370361 0.032623064 0.0014268245 -0.022939058 -394.90353 0 1294300 -394.90353 -394.90353 -1.6977641e-05 -3.2327391e-05 -2.5355036e-05 6.749505e-06 -394.90353 0 1294400 -394.90353 -394.90353 1.9069546e-05 1.8321042e-05 2.0224477e-05 1.8663119e-05 -394.90353 0 1294500 -394.90353 -394.90353 -7.5608999e-08 5.595397e-08 -1.312908e-07 -1.5149017e-07 -394.90353 0 1294600 -394.90353 -394.90353 -2.0605079e-09 -2.3428834e-09 5.4710843e-10 -4.3857486e-09 -394.90353 0 1294670 -394.90353 -394.90353 -1.698974e-09 -2.4743657e-09 -3.6119275e-11 -2.5864372e-09 -394.90353 0 Loop time of 1.66833 on 1 procs for 1260 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 = -394.900716368 -394.903528427 -394.903528427 Force two-norm initial, final = 0.483326 6.36103e-12 Force max component initial, final = 0.46548 3.11051e-12 Final line search alpha, max atom move = 1 3.11051e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4277 | 1.4277 | 1.4277 | 0.0 | 85.58 Neigh | 0.053137 | 0.053137 | 0.053137 | 0.0 | 3.19 Comm | 0.046232 | 0.046232 | 0.046232 | 0.0 | 2.77 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.08 Other | | 0.1396 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294670 -394.96015 -394.96015 -146.99507 23.416901 -6.2106435 -458.19146 -394.96015 0 1294700 -394.96371 -394.96371 -14.231022 -16.500529 2.2572206 -28.449757 -394.96371 0 1294800 -394.96405 -394.96405 -2.1468638 5.0245819 0.62878703 -12.09396 -394.96405 0 1294900 -394.96406 -394.96406 -0.64053578 -0.12262328 -1.2837902 -0.51519384 -394.96406 0 1295000 -394.96406 -394.96406 -0.27944997 -0.10830253 -0.55947277 -0.17057461 -394.96406 0 1295100 -394.96406 -394.96406 0.096748243 0.12791472 0.077356219 0.084973791 -394.96406 0 1295200 -394.96406 -394.96406 0.0058573252 -0.011485203 0.02660623 0.0024509487 -394.96406 0 1295300 -394.96406 -394.96406 0.0083197627 -0.015227473 0.03248093 0.007705832 -394.96406 0 1295400 -394.96406 -394.96406 0.0017517563 0.0019842953 0.0015117555 0.0017592181 -394.96406 0 1295500 -394.96406 -394.96406 3.419668e-06 3.7181388e-06 2.9618406e-06 3.5790246e-06 -394.96406 0 1295600 -394.96406 -394.96406 1.3295122e-08 -3.0113454e-09 2.6631617e-08 1.6265096e-08 -394.96406 0 1295700 -394.96406 -394.96406 9.7795105e-10 1.2791126e-09 1.2499457e-09 4.047949e-10 -394.96406 0 1295709 -394.96406 -394.96406 1.200384e-09 -8.0030171e-10 3.1678624e-09 1.2335912e-09 -394.96406 0 Loop time of 1.40845 on 1 procs for 1039 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960146211 -394.964057725 -394.964057725 Force two-norm initial, final = 0.572061 4.51656e-12 Force max component initial, final = 0.550779 3.80643e-12 Final line search alpha, max atom move = 1 3.80643e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1997 | 1.1997 | 1.1997 | 0.0 | 85.18 Neigh | 0.04966 | 0.04966 | 0.04966 | 0.0 | 3.53 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 2.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.08 Other | | 0.1189 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23902 ave 23902 max 23902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23902 Ave neighs/atom = 206.052 Neighbor list builds = 81 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 : 1295709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295709 -395.0278 -395.0278 -75.358042 155.08232 10.574004 -391.73045 -395.0278 0 1295800 -395.03033 -395.03033 -36.105981 -44.810356 -28.199712 -35.307874 -395.03033 0 1295900 -395.03035 -395.03035 -2.212218 -2.7492367 -1.6562185 -2.2311989 -395.03035 0 1296000 -395.03036 -395.03036 0.36017557 0.24124749 0.43690516 0.40237407 -395.03036 0 1296100 -395.03036 -395.03036 0.15333881 0.015987009 0.28748221 0.15654721 -395.03036 0 1296200 -395.03036 -395.03036 0.24316324 0.14890287 0.43996809 0.14061875 -395.03036 0 1296300 -395.03036 -395.03036 0.076857531 0.10272599 0.10532188 0.022524718 -395.03036 0 1296400 -395.03036 -395.03036 0.03214679 0.14621204 -0.016388547 -0.033383119 -395.03036 0 1296500 -395.03036 -395.03036 0.0060251932 0.0049056826 0.0067537217 0.0064161754 -395.03036 0 1296505 -395.03036 -395.03036 -0.00011320863 -0.0012318776 0.00029366172 0.00059859004 -395.03036 0 Loop time of 1.04953 on 1 procs for 796 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027801938 -395.030356354 -395.030356354 Force two-norm initial, final = 0.523268 2.54351e-06 Force max component initial, final = 0.470717 1.47953e-06 Final line search alpha, max atom move = 1 1.47953e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89027 | 0.89027 | 0.89027 | 0.0 | 84.82 Neigh | 0.044322 | 0.044322 | 0.044322 | 0.0 | 4.22 Comm | 0.028891 | 0.028891 | 0.028891 | 0.0 | 2.75 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.085 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4747 ave 4747 max 4747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 205.862 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 : 1296505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296505 -395.09026 -395.09026 2.1994801 227.74601 40.604723 -261.75229 -395.09026 0 1296600 -395.09136 -395.09136 1.9710049 1.0319675 -0.8064725 5.6875196 -395.09136 0 1296700 -395.09137 -395.09137 0.72315258 0.56401222 -0.074471879 1.6799174 -395.09137 0 1296800 -395.09137 -395.09137 0.89727293 2.2579703 -0.15111617 0.58496464 -395.09137 0 1296900 -395.09137 -395.09137 -0.075892738 0.007531893 -0.14501766 -0.090192446 -395.09137 0 1297000 -395.09137 -395.09137 -0.019160199 -0.022179114 -0.014807175 -0.020494308 -395.09137 0 1297100 -395.09137 -395.09137 -5.912736e-06 1.5361075e-05 -1.050274e-05 -2.2596542e-05 -395.09137 0 1297105 -395.09137 -395.09137 0.0001155233 6.4594873e-05 0.00034400962 -6.2034607e-05 -395.09137 0 Loop time of 0.800247 on 1 procs for 600 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090262211 -395.091368848 -395.091368848 Force two-norm initial, final = 0.428879 4.40832e-07 Force max component initial, final = 0.314475 4.13295e-07 Final line search alpha, max atom move = 1 4.13295e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67035 | 0.67035 | 0.67035 | 0.0 | 83.77 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 4.99 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.08 Other | | 0.06603 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4746 ave 4746 max 4746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1297105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297105 -395.14205 -395.14205 -31.357988 94.657702 48.945081 -237.67675 -395.14205 0 1297200 -395.14295 -395.14295 3.057595 -4.7940724 3.3259772 10.64088 -395.14295 0 1297300 -395.14296 -395.14296 0.86771 1.0232348 1.0711201 0.50877512 -395.14296 0 1297400 -395.14296 -395.14296 -0.037654544 -0.040511692 -0.051768084 -0.020683855 -395.14296 0 1297500 -395.14296 -395.14296 -0.0011196792 4.6276644e-05 -0.0020419202 -0.001363394 -395.14296 0 1297600 -395.14296 -395.14296 -4.0978487e-06 -3.4046693e-06 -4.795232e-06 -4.0936449e-06 -395.14296 0 1297700 -395.14296 -395.14296 1.0678583e-09 5.8115156e-10 3.9210317e-09 -1.2986083e-09 -395.14296 0 1297746 -395.14296 -395.14296 3.6579566e-09 5.8894596e-09 4.2238297e-09 8.6058061e-10 -395.14296 0 Loop time of 0.852 on 1 procs for 641 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.142049311 -395.142961753 -395.142961753 Force two-norm initial, final = 0.322907 8.983e-12 Force max component initial, final = 0.285541 7.0737e-12 Final line search alpha, max atom move = 1 7.0737e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72319 | 0.72319 | 0.72319 | 0.0 | 84.88 Neigh | 0.0335 | 0.0335 | 0.0335 | 0.0 | 3.93 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 2.78 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.08 Other | | 0.07083 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24047 ave 24047 max 24047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24047 Ave neighs/atom = 207.302 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297746 -395.18552 -395.18552 -76.737217 -49.761009 52.888785 -233.33943 -395.18552 0 1297800 -395.18638 -395.18638 -11.643323 -14.008 -11.510132 -9.4118355 -395.18638 0 1297900 -395.18641 -395.18641 0.095702189 0.15442596 -0.2704477 0.40312831 -395.18641 0 1298000 -395.18641 -395.18641 -0.080575491 -0.18968507 -0.041648141 -0.010393261 -395.18641 0 1298100 -395.18641 -395.18641 -0.0082734605 -0.0087435093 -0.0081228682 -0.0079540041 -395.18641 0 1298200 -395.18641 -395.18641 -1.3496884e-07 5.885611e-06 -1.2579476e-07 -6.1647228e-06 -395.18641 0 1298300 -395.18641 -395.18641 -2.3973225e-08 4.130094e-08 -5.3952706e-08 -5.9267908e-08 -395.18641 0 1298316 -395.18641 -395.18641 -1.9598752e-08 -5.7990534e-10 8.3713624e-09 -6.6587713e-08 -395.18641 0 Loop time of 0.76055 on 1 procs for 570 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185520732 -395.186413496 -395.186413496 Force two-norm initial, final = 0.303302 8.12169e-11 Force max component initial, final = 0.280309 8.00009e-11 Final line search alpha, max atom move = 1 8.00009e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64059 | 0.64059 | 0.64059 | 0.0 | 84.23 Neigh | 0.035289 | 0.035289 | 0.035289 | 0.0 | 4.64 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 2.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.09 Other | | 0.06258 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 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 : 1298316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298316 -395.22258 -395.22258 -96.814579 -145.03404 55.965201 -201.3749 -395.22258 0 1298400 -395.2232 -395.2232 11.987676 11.419 10.497951 14.046076 -395.2232 0 1298500 -395.22321 -395.22321 -0.11170922 -0.23291744 -0.1236362 0.021425991 -395.22321 0 1298600 -395.22321 -395.22321 0.11801637 0.12600115 0.13262101 0.095426941 -395.22321 0 1298700 -395.22321 -395.22321 -0.041106972 -0.041813425 -0.047729426 -0.033778066 -395.22321 0 1298800 -395.22321 -395.22321 -0.019131337 -0.019652818 -0.017073185 -0.020668008 -395.22321 0 1298900 -395.22321 -395.22321 2.1636525e-06 1.1940193e-05 1.5520525e-05 -2.0969761e-05 -395.22321 0 1299000 -395.22321 -395.22321 1.5474057e-05 1.9853823e-05 -7.4613174e-06 3.4029664e-05 -395.22321 0 1299083 -395.22321 -395.22321 -8.0087711e-07 -1.26814e-06 -3.5492429e-07 -7.7956703e-07 -395.22321 0 Loop time of 1.03549 on 1 procs for 767 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222577902 -395.223207721 -395.223207721 Force two-norm initial, final = 0.311739 1.84992e-09 Force max component initial, final = 0.241874 1.52314e-09 Final line search alpha, max atom move = 1 1.52314e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88018 | 0.88018 | 0.88018 | 0.0 | 85.00 Neigh | 0.039633 | 0.039633 | 0.039633 | 0.0 | 3.83 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.08 Other | | 0.08603 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 1299083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299083 -395.25119 -395.25119 -101.20064 -219.25438 55.476828 -139.82437 -395.25119 0 1299100 -395.25141 -395.25141 -59.268653 -95.188095 -39.208766 -43.409099 -395.25141 0 1299200 -395.25146 -395.25146 1.6947366 5.5140871 2.7074173 -3.1372945 -395.25146 0 1299300 -395.25146 -395.25146 0.32091811 0.46775118 0.0044655424 0.49053759 -395.25146 0 1299400 -395.25146 -395.25146 -0.0094428819 -0.0015572721 -0.011202863 -0.015568511 -395.25146 0 1299500 -395.25146 -395.25146 -2.2575198e-07 -9.813564e-07 -9.281086e-07 1.2322091e-06 -395.25146 0 1299600 -395.25146 -395.25146 3.9818627e-08 4.2931325e-08 3.6376692e-08 4.0147865e-08 -395.25146 0 1299654 -395.25146 -395.25146 1.1650583e-09 -1.7536008e-08 6.9527217e-09 1.4078462e-08 -395.25146 0 Loop time of 0.747698 on 1 procs for 571 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 = -395.251191839 -395.251457779 -395.251457779 Force two-norm initial, final = 0.321393 2.93032e-11 Force max component initial, final = 0.263306 2.10614e-11 Final line search alpha, max atom move = 1 2.10614e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64393 | 0.64393 | 0.64393 | 0.0 | 86.12 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 2.81 Comm | 0.020063 | 0.020063 | 0.020063 | 0.0 | 2.68 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.09 Other | | 0.06193 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 1299654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299654 -395.26659 -395.26659 -78.218875 -242.08308 58.782207 -51.355751 -395.26659 0 1299700 -395.26666 -395.26666 -0.020769503 -0.53153933 1.0641397 -0.59490892 -395.26666 0 1299800 -395.26667 -395.26667 0.013094921 -0.033542731 0.019615246 0.053212247 -395.26667 0 1299900 -395.26667 -395.26667 -0.057296349 -0.016857681 -0.043349121 -0.11168224 -395.26667 0 1300000 -395.26667 -395.26667 0.08476142 -0.063183074 0.17824208 0.13922526 -395.26667 0 1300100 -395.26667 -395.26667 0.0052795806 -0.0035833772 0.0074622677 0.011959851 -395.26667 0 1300200 -395.26667 -395.26667 6.7898004e-05 8.1435647e-05 4.9459593e-05 7.2798772e-05 -395.26667 0 1300268 -395.26667 -395.26667 1.6822647e-06 4.3071835e-06 -5.4823039e-06 6.2219146e-06 -395.26667 0 Loop time of 0.813619 on 1 procs for 614 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266590036 -395.266665856 -395.266665856 Force two-norm initial, final = 0.305649 1.13101e-08 Force max component initial, final = 0.290679 7.47008e-09 Final line search alpha, max atom move = 1 7.47008e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71686 | 0.71686 | 0.71686 | 0.0 | 88.11 Neigh | 0.0049143 | 0.0049143 | 0.0049143 | 0.0 | 0.60 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.59 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.06993 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 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 : 1300268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300268 -395.26463 -395.26463 -0.16581902 -132.0023 67.636561 63.868279 -395.26463 0 1300300 -395.26481 -395.26481 -0.58806902 1.200923 1.5481014 -4.5132314 -395.26481 0 1300400 -395.26481 -395.26481 0.028495514 0.016779239 0.072008624 -0.0033013213 -395.26481 0 1300500 -395.26481 -395.26481 0.11782905 -0.00010959077 0.11395684 0.23963991 -395.26481 0 1300600 -395.26481 -395.26481 -8.5695816e-05 -9.3647376e-05 -7.1628117e-05 -9.1811955e-05 -395.26481 0 1300700 -395.26481 -395.26481 -2.0723995e-07 -3.2823065e-07 -2.1842229e-07 -7.5066921e-08 -395.26481 0 1300800 -395.26481 -395.26481 1.0173567e-08 5.1271336e-09 1.1478968e-08 1.3914601e-08 -395.26481 0 1300838 -395.26481 -395.26481 -7.7638541e-10 2.3146591e-09 -1.5530415e-09 -3.0907739e-09 -395.26481 0 Loop time of 0.719473 on 1 procs for 570 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264626591 -395.264810996 -395.264810996 Force two-norm initial, final = 0.198145 7.60082e-12 Force max component initial, final = 0.158485 3.71055e-12 Final line search alpha, max atom move = 1 3.71055e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62956 | 0.62956 | 0.62956 | 0.0 | 87.50 Neigh | 0.0097954 | 0.0097954 | 0.0097954 | 0.0 | 1.36 Comm | 0.018964 | 0.018964 | 0.018964 | 0.0 | 2.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.06039 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300838 -395.24468 -395.24468 57.435795 -24.065631 52.373834 143.99918 -395.24468 0 1300900 -395.24508 -395.24508 4.0956325 7.6801735 -5.7570603 10.363784 -395.24508 0 1301000 -395.24509 -395.24509 -0.075600184 -0.049761283 -0.11602793 -0.061011334 -395.24509 0 1301100 -395.24509 -395.24509 -0.07999947 -0.084513976 -0.086474569 -0.069009865 -395.24509 0 1301200 -395.24509 -395.24509 -0.00055744022 -0.0011313634 -0.0031653727 0.0026244154 -395.24509 0 1301300 -395.24509 -395.24509 -0.012885278 -0.013049209 -0.02129372 -0.0043129043 -395.24509 0 1301400 -395.24509 -395.24509 -1.1164308e-06 9.7290755e-06 -1.9106336e-06 -1.1167734e-05 -395.24509 0 1301500 -395.24509 -395.24509 -2.6825475e-08 -2.4675764e-08 -2.4150397e-08 -3.1650265e-08 -395.24509 0 1301600 -395.24509 -395.24509 -8.8764481e-09 -4.7762238e-08 1.0423012e-07 -8.3097229e-08 -395.24509 0 1301692 -395.24509 -395.24509 3.2887258e-10 -1.0120309e-10 8.9024896e-10 1.9757187e-10 -395.24509 0 Loop time of 1.08344 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 = -395.244677077 -395.245086496 -395.245086496 Force two-norm initial, final = 0.196513 3.93834e-12 Force max component initial, final = 0.172889 1.06888e-12 Final line search alpha, max atom move = 1 1.06888e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93617 | 0.93617 | 0.93617 | 0.0 | 86.41 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.35 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 2.73 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.09 Other | | 0.0911 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 1301692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301692 -395.2089 -395.2089 79.233774 14.19338 19.73298 203.77496 -395.2089 0 1301700 -395.20942 -395.20942 8.0299784 13.535563 12.18659 -1.6322174 -395.20942 0 1301800 -395.20958 -395.20958 -0.20942787 0.16472241 -0.025228979 -0.76777703 -395.20958 0 1301900 -395.20958 -395.20958 0.24667527 -0.10639653 0.67320528 0.17321705 -395.20958 0 1302000 -395.20958 -395.20958 0.23732397 0.56740123 0.047526619 0.097044052 -395.20958 0 1302100 -395.20958 -395.20958 0.033997916 0.25883875 -0.12935602 -0.027488976 -395.20958 0 1302200 -395.20958 -395.20958 0.01732826 0.042146641 -0.084081313 0.093919453 -395.20958 0 1302300 -395.20958 -395.20958 -0.00055847955 -0.10995686 0.11866164 -0.010380216 -395.20958 0 1302400 -395.20958 -395.20958 0.00064714913 -0.004508793 -0.007129022 0.013579262 -395.20958 0 1302500 -395.20958 -395.20958 0.0054391539 0.0041237321 0.0060697938 0.0061239358 -395.20958 0 1302600 -395.20958 -395.20958 0.0001074392 0.00012482848 7.8970929e-05 0.0001185182 -395.20958 0 1302700 -395.20958 -395.20958 1.7469441e-07 1.4623197e-05 8.1190538e-06 -2.2218168e-05 -395.20958 0 1302800 -395.20958 -395.20958 -5.1435195e-08 -9.4323807e-07 -1.4633927e-06 2.2523252e-06 -395.20958 0 1302900 -395.20958 -395.20958 6.4484992e-08 4.6062805e-08 7.916289e-08 6.8229281e-08 -395.20958 0 1302924 -395.20958 -395.20958 2.2112082e-10 1.235017e-09 -2.1176123e-10 -3.5989331e-10 -395.20958 0 Loop time of 1.59087 on 1 procs for 1232 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 = -395.208902294 -395.209583626 -395.209583626 Force two-norm initial, final = 0.25839 3.60785e-12 Force max component initial, final = 0.244677 1.48316e-12 Final line search alpha, max atom move = 1 1.48316e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 86.54 Neigh | 0.034067 | 0.034067 | 0.034067 | 0.0 | 2.14 Comm | 0.043088 | 0.043088 | 0.043088 | 0.0 | 2.71 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.02 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.09 Other | | 0.1353 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23911 ave 23911 max 23911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23911 Ave neighs/atom = 206.129 Neighbor list builds = 64 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 : 1302924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302924 -395.16299 -395.16299 121.87701 72.666813 -10.4988 303.46302 -395.16299 0 1303000 -395.16441 -395.16441 -5.70835 -7.9045228 -12.72424 3.5037125 -395.16441 0 1303100 -395.16442 -395.16442 -0.086493326 -0.81514343 1.0214724 -0.46580895 -395.16442 0 1303200 -395.16442 -395.16442 -0.12347197 -0.32699838 0.063170485 -0.106588 -395.16442 0 1303300 -395.16442 -395.16442 -0.0098686925 -0.079340475 0.026149494 0.023584903 -395.16442 0 1303400 -395.16442 -395.16442 0.0019405959 -0.0042537849 0.010690274 -0.00061470185 -395.16442 0 1303500 -395.16442 -395.16442 3.4952353e-06 -0.00015964712 0.00016350834 6.6244796e-06 -395.16442 0 1303523 -395.16442 -395.16442 7.3244673e-05 9.0815155e-05 0.00013361893 -4.7000659e-06 -395.16442 0 Loop time of 0.841102 on 1 procs for 599 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162986963 -395.164422379 -395.164422379 Force two-norm initial, final = 0.389573 2.13072e-07 Force max component initial, final = 0.364414 1.60506e-07 Final line search alpha, max atom move = 1 1.60506e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70775 | 0.70775 | 0.70775 | 0.0 | 84.15 Neigh | 0.038568 | 0.038568 | 0.038568 | 0.0 | 4.59 Comm | 0.02343 | 0.02343 | 0.02343 | 0.0 | 2.79 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.08 Other | | 0.0705 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 64 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 : 1303523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303523 -395.1159 -395.1159 127.65182 101.18174 -41.099285 322.873 -395.1159 0 1303600 -395.11736 -395.11736 -1.2113929 -0.15296501 -2.6551598 -0.82605396 -395.11736 0 1303700 -395.11739 -395.11739 -0.29787836 -0.33852666 -0.41117757 -0.14393084 -395.11739 0 1303800 -395.11739 -395.11739 -0.23075275 -0.23822462 -0.44265112 -0.011382524 -395.11739 0 1303900 -395.11739 -395.11739 0.13926979 0.13834793 0.19273215 0.086729302 -395.11739 0 1304000 -395.11739 -395.11739 -0.010348515 -0.046842659 -0.0041424673 0.019939581 -395.11739 0 1304100 -395.11739 -395.11739 -0.01670107 0.0078051442 -0.054325963 -0.0035823908 -395.11739 0 1304200 -395.11739 -395.11739 -0.0079515846 -0.0087107915 -0.0072321883 -0.0079117739 -395.11739 0 1304300 -395.11739 -395.11739 -1.462516e-06 0.00028722165 0.00016290593 -0.00045451512 -395.11739 0 1304400 -395.11739 -395.11739 -3.6026792e-08 3.490154e-07 -1.0058225e-06 5.4872671e-07 -395.11739 0 1304500 -395.11739 -395.11739 -4.235554e-09 -1.3449063e-08 -3.8473786e-09 4.5897796e-09 -395.11739 0 1304600 -395.11739 -395.11739 1.6918706e-09 4.8973064e-09 2.9006068e-09 -2.7223012e-09 -395.11739 0 1304688 -395.11739 -395.11739 8.6505829e-10 1.2531756e-09 8.3348085e-11 1.2586512e-09 -395.11739 0 Loop time of 1.44704 on 1 procs for 1165 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115903235 -395.117388153 -395.117388153 Force two-norm initial, final = 0.422958 2.4039e-12 Force max component initial, final = 0.387795 1.51157e-12 Final line search alpha, max atom move = 1 1.51157e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 86.77 Neigh | 0.030161 | 0.030161 | 0.030161 | 0.0 | 2.08 Comm | 0.039052 | 0.039052 | 0.039052 | 0.0 | 2.70 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.09 Other | | 0.1207 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304688 -395.0697 -395.0697 69.30226 52.267126 -69.410003 225.04966 -395.0697 0 1304700 -395.07023 -395.07023 27.12378 12.634732 55.359134 13.377473 -395.07023 0 1304800 -395.07034 -395.07034 -2.8569193 0.037376064 -3.6657461 -4.9423878 -395.07034 0 1304900 -395.07034 -395.07034 0.2016632 0.26955622 0.6256209 -0.29018753 -395.07034 0 1305000 -395.07034 -395.07034 -0.037894087 -0.1318279 -0.081572025 0.099717661 -395.07034 0 1305100 -395.07034 -395.07034 -0.041132111 -0.057103216 -0.038253266 -0.028039852 -395.07034 0 1305200 -395.07034 -395.07034 -0.012805812 -0.023897374 -0.010522555 -0.003997509 -395.07034 0 1305300 -395.07034 -395.07034 -0.017944022 -0.029448318 -0.018616916 -0.0057668332 -395.07034 0 1305400 -395.07034 -395.07034 7.526629e-05 0.00017454157 0.00016497882 -0.00011372152 -395.07034 0 1305500 -395.07034 -395.07034 -9.7526736e-05 -8.627593e-05 -4.7293885e-05 -0.00015901039 -395.07034 0 1305600 -395.07034 -395.07034 1.8247349e-06 1.6399683e-06 -3.983314e-07 4.2325678e-06 -395.07034 0 1305700 -395.07034 -395.07034 -2.0928176e-06 5.7638744e-06 1.6397724e-06 -1.36821e-05 -395.07034 0 1305800 -395.07034 -395.07034 -2.1107933e-07 -1.6446511e-07 -2.6120581e-07 -2.0756707e-07 -395.07034 0 1305900 -395.07034 -395.07034 1.2646148e-09 4.2664409e-09 6.7777812e-10 -1.1503746e-09 -395.07034 0 1306000 -395.07034 -395.07034 -2.4528353e-09 -2.889607e-09 2.0971285e-09 -6.5660275e-09 -395.07034 0 Loop time of 1.67651 on 1 procs for 1312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069699655 -395.070343844 -395.070343844 Force two-norm initial, final = 0.297617 9.06787e-12 Force max component initial, final = 0.270353 7.88685e-12 Final line search alpha, max atom move = 1 7.88685e-12 Iterations, force evaluations = 1312 2623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 86.73 Neigh | 0.031154 | 0.031154 | 0.031154 | 0.0 | 1.86 Comm | 0.045643 | 0.045643 | 0.045643 | 0.0 | 2.72 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.09 Other | | 0.1439 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 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 : 1306000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306000 -395.02496 -395.02496 33.866727 13.835732 -83.792761 171.55721 -395.02496 0 1306100 -395.02527 -395.02527 0.16331268 -3.431276 1.892073 2.029141 -395.02527 0 1306200 -395.02528 -395.02528 -0.083440147 -0.082070946 -0.072994845 -0.095254651 -395.02528 0 1306300 -395.02528 -395.02528 8.9698547e-05 -0.00049127708 8.0443553e-05 0.00067992917 -395.02528 0 1306400 -395.02528 -395.02528 -8.5293546e-06 -0.00048801151 -0.00021522744 0.00067765089 -395.02528 0 1306500 -395.02528 -395.02528 6.6688742e-08 5.5913851e-08 1.1178582e-08 1.3297379e-07 -395.02528 0 1306587 -395.02528 -395.02528 -9.3501705e-09 -8.9342334e-09 -7.8164274e-09 -1.1299851e-08 -395.02528 0 Loop time of 0.774776 on 1 procs for 587 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 = -395.024957103 -395.025276019 -395.025276019 Force two-norm initial, final = 0.234091 1.97493e-11 Force max component initial, final = 0.206115 1.35741e-11 Final line search alpha, max atom move = 1 1.35741e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65879 | 0.65879 | 0.65879 | 0.0 | 85.03 Neigh | 0.028298 | 0.028298 | 0.028298 | 0.0 | 3.65 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 2.79 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.08 Other | | 0.06537 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 50 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 : 1306587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306587 -394.98599 -394.98599 24.796006 -4.4053937 -73.150111 151.94352 -394.98599 0 1306600 -394.98614 -394.98614 4.1793592 17.380011 19.384452 -24.226385 -394.98614 0 1306700 -394.98619 -394.98619 0.35765623 0.99208216 -0.19963991 0.28052643 -394.98619 0 1306800 -394.98619 -394.98619 0.18027323 -0.10406325 0.11568534 0.52919761 -394.98619 0 1306900 -394.98619 -394.98619 0.16163579 0.25120588 0.32800755 -0.094306061 -394.98619 0 1307000 -394.98619 -394.98619 0.079987977 0.081224099 0.079895192 0.078844639 -394.98619 0 1307100 -394.98619 -394.98619 -0.0033837845 -0.0038636814 -0.0036000405 -0.0026876317 -394.98619 0 1307200 -394.98619 -394.98619 -9.1636476e-05 0.00060860692 -0.0017016019 0.00081808557 -394.98619 0 1307300 -394.98619 -394.98619 -2.2098522e-05 -1.28596e-05 -2.9966477e-05 -2.3469487e-05 -394.98619 0 1307370 -394.98619 -394.98619 1.0636174e-07 4.867261e-09 6.94807e-08 2.4473726e-07 -394.98619 0 Loop time of 1.01476 on 1 procs for 783 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 = -394.985985427 -394.986187941 -394.986187941 Force two-norm initial, final = 0.204884 4.76278e-10 Force max component initial, final = 0.182561 2.94013e-10 Final line search alpha, max atom move = 1 2.94013e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87696 | 0.87696 | 0.87696 | 0.0 | 86.42 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.27 Comm | 0.027275 | 0.027275 | 0.027275 | 0.0 | 2.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.08648 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 1307370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307370 -394.95741 -394.95741 42.422437 3.9943234 -29.834864 153.10785 -394.95741 0 1307400 -394.95755 -394.95755 15.963426 19.823332 7.1170435 20.949902 -394.95755 0 1307500 -394.95757 -394.95757 -0.57650474 -1.473427 0.74194023 -0.9980275 -394.95757 0 1307600 -394.95757 -394.95757 -0.00058406426 -0.027458956 0.034368209 -0.0086614454 -394.95757 0 1307700 -394.95757 -394.95757 -0.023311212 -0.027080389 -0.022107798 -0.020745447 -394.95757 0 1307800 -394.95757 -394.95757 -1.3994512e-05 -1.6865712e-05 -1.2484697e-05 -1.2633128e-05 -394.95757 0 1307900 -394.95757 -394.95757 -6.1095776e-08 -6.4340545e-08 -5.3765823e-08 -6.518096e-08 -394.95757 0 1307989 -394.95757 -394.95757 -9.7390217e-10 -2.7208681e-09 -6.0555102e-10 4.0471261e-10 -394.95757 0 Loop time of 0.834564 on 1 procs for 619 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957405084 -394.957574452 -394.957574452 Force two-norm initial, final = 0.18894 7.19403e-12 Force max component initial, final = 0.183969 3.26957e-12 Final line search alpha, max atom move = 1 3.26957e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 84.54 Neigh | 0.034511 | 0.034511 | 0.034511 | 0.0 | 4.14 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 2.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.08 Other | | 0.07054 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 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 : 1307989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307989 -394.94267 -394.94267 64.559952 20.985159 20.983743 151.71095 -394.94267 0 1308000 -394.94276 -394.94276 47.911915 60.111348 59.987871 23.636526 -394.94276 0 1308100 -394.94281 -394.94281 0.54502959 1.9444409 -3.168937 2.859585 -394.94281 0 1308200 -394.94281 -394.94281 -0.42730014 -0.26626146 -0.34757989 -0.66805907 -394.94281 0 1308300 -394.94281 -394.94281 -0.47321525 -0.41083501 -0.29260618 -0.71620455 -394.94281 0 1308400 -394.94281 -394.94281 -0.061392435 -0.076616564 -0.057026681 -0.05053406 -394.94281 0 1308500 -394.94281 -394.94281 -6.5045727e-05 6.1567544e-05 0.00010660816 -0.00036331289 -394.94281 0 1308600 -394.94281 -394.94281 -3.4347014e-06 -2.1516836e-07 -8.2279206e-06 -1.8610153e-06 -394.94281 0 1308700 -394.94281 -394.94281 1.2692179e-07 1.1394767e-07 1.230806e-07 1.4373711e-07 -394.94281 0 1308800 -394.94281 -394.94281 -8.6147235e-10 6.3125144e-09 -2.3990737e-09 -6.4978578e-09 -394.94281 0 1308900 -394.94281 -394.94281 -3.8731497e-09 -8.0532654e-09 -1.0371967e-08 6.8057833e-09 -394.94281 0 1308966 -394.94281 -394.94281 1.4971732e-08 1.5738755e-08 1.3016173e-08 1.6160268e-08 -394.94281 0 Loop time of 1.26835 on 1 procs for 977 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942673858 -394.942813941 -394.942813941 Force two-norm initial, final = 0.186677 3.14248e-11 Force max component initial, final = 0.182305 1.94181e-11 Final line search alpha, max atom move = 1 1.94181e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 85.98 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 2.45 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 2.89 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.08 Other | | 0.1088 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 Neighbor list builds = 54 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 : 1308966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308966 -394.94263 -394.94263 75.268955 25.773999 69.221789 130.81108 -394.94263 0 1309000 -394.94271 -394.94271 5.2114857 5.2822411 6.5770842 3.7751318 -394.94271 0 1309100 -394.94272 -394.94272 -1.3485088 -2.8667509 -0.69929433 -0.47948131 -394.94272 0 1309200 -394.94272 -394.94272 0.10346335 0.12161016 0.11306093 0.075718947 -394.94272 0 1309300 -394.94272 -394.94272 0.0003315527 -0.00016506684 0.0012407158 -8.0990887e-05 -394.94272 0 1309400 -394.94272 -394.94272 -5.3156484e-07 -5.738141e-07 -5.0559696e-07 -5.1528346e-07 -394.94272 0 1309500 -394.94272 -394.94272 -2.1213116e-08 -3.1791485e-08 -9.3547266e-09 -2.2493138e-08 -394.94272 0 1309600 -394.94272 -394.94272 -8.0061877e-10 1.2024459e-09 -1.7127108e-09 -1.8915914e-09 -394.94272 0 1309679 -394.94272 -394.94272 -5.4152439e-11 1.8036997e-10 4.5942247e-10 -8.0224976e-10 -394.94272 0 Loop time of 0.894636 on 1 procs for 713 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 = -394.94263223 -394.942724215 -394.942724215 Force two-norm initial, final = 0.181187 1.79727e-12 Force max component initial, final = 0.157207 9.64126e-13 Final line search alpha, max atom move = 1 9.64126e-13 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77099 | 0.77099 | 0.77099 | 0.0 | 86.18 Neigh | 0.021625 | 0.021625 | 0.021625 | 0.0 | 2.42 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.79 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.08 Other | | 0.07613 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23881 ave 23881 max 23881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23881 Ave neighs/atom = 205.871 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 : 1309679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309679 -394.95529 -394.95529 65.640702 7.1023673 105.56947 84.250272 -394.95529 0 1309700 -394.95534 -394.95534 1.459082 -0.96030797 1.0033554 4.3341986 -394.95534 0 1309800 -394.95535 -394.95535 1.2647784 1.2578605 1.7995718 0.73690293 -394.95535 0 1309900 -394.95535 -394.95535 0.015378985 0.048887942 -0.17059209 0.1678411 -394.95535 0 1310000 -394.95535 -394.95535 0.016647701 0.10166723 0.0091349884 -0.06085911 -394.95535 0 1310100 -394.95535 -394.95535 0.00093851753 0.0053601752 -0.0067150951 0.0041704725 -394.95535 0 1310200 -394.95535 -394.95535 0.0089919036 0.017534045 -4.3863936e-07 0.0094421042 -394.95535 0 1310300 -394.95535 -394.95535 9.6602906e-06 -2.2410495e-05 6.2509743e-05 -1.1118375e-05 -394.95535 0 1310400 -394.95535 -394.95535 -2.5255336e-09 1.3412005e-06 -2.0129494e-06 6.6417234e-07 -394.95535 0 1310500 -394.95535 -394.95535 7.7523017e-08 7.4569533e-08 8.5042088e-08 7.295743e-08 -394.95535 0 1310600 -394.95535 -394.95535 -4.7887375e-09 -2.3696737e-09 -8.5482037e-09 -3.4483351e-09 -394.95535 0 1310678 -394.95535 -394.95535 -4.6224057e-09 -1.2591049e-08 1.8196437e-09 -3.095812e-09 -394.95535 0 Loop time of 1.2379 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.955289125 -394.955346253 -394.955346253 Force two-norm initial, final = 0.163672 1.67401e-11 Force max component initial, final = 0.126886 1.51358e-11 Final line search alpha, max atom move = 1 1.51358e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 87.59 Neigh | 0.011991 | 0.011991 | 0.011991 | 0.0 | 0.97 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 2.69 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.09 Other | | 0.1071 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 Neighbor list builds = 22 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 : 1310678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310678 -394.97704 -394.97704 28.624831 -33.816092 109.00013 10.690458 -394.97704 0 1310700 -394.97715 -394.97715 -2.6589185 -4.0938537 -1.2710688 -2.6118332 -394.97715 0 1310800 -394.97715 -394.97715 -0.77908712 -0.87061934 -1.0702 -0.39644202 -394.97715 0 1310900 -394.97715 -394.97715 0.1358083 0.23968492 0.07750596 0.090234017 -394.97715 0 1311000 -394.97715 -394.97715 0.042257626 -0.028429381 0.12693175 0.028270509 -394.97715 0 1311100 -394.97715 -394.97715 -0.00016810802 0.015754192 0.0057325625 -0.021991078 -394.97715 0 1311200 -394.97715 -394.97715 0.00028033267 0.00029064368 5.7240097e-05 0.00049311424 -394.97715 0 1311300 -394.97715 -394.97715 -1.0045012e-06 -1.2534813e-06 -1.9149058e-06 1.5488365e-07 -394.97715 0 1311333 -394.97715 -394.97715 -8.2544805e-10 3.3293871e-08 -1.4481922e-08 -2.1288293e-08 -394.97715 0 Loop time of 0.807963 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977036101 -394.977150976 -394.977150976 Force two-norm initial, final = 0.141756 9.6933e-11 Force max component initial, final = 0.131021 4.00251e-11 Final line search alpha, max atom move = 1 4.00251e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70866 | 0.70866 | 0.70866 | 0.0 | 87.71 Neigh | 0.0061929 | 0.0061929 | 0.0061929 | 0.0 | 0.77 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 2.66 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.09 Other | | 0.07078 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 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 : 1311333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311333 -395.00425 -395.00425 -24.4027 -76.725794 86.714575 -83.196882 -395.00425 0 1311400 -395.00465 -395.00465 6.7236209 2.8313327 11.123703 6.2158271 -395.00465 0 1311500 -395.00465 -395.00465 0.81799219 0.99314303 -0.10186899 1.5627025 -395.00465 0 1311600 -395.00465 -395.00465 1.1438755 2.3343702 -0.0078997349 1.1051561 -395.00465 0 1311700 -395.00465 -395.00465 0.31123361 0.46365697 0.24109069 0.22895316 -395.00465 0 1311800 -395.00465 -395.00465 0.0096231096 0.46194867 -0.22728251 -0.20579684 -395.00465 0 1311900 -395.00465 -395.00465 -0.1181542 -0.16327991 -0.1214821 -0.069700575 -395.00465 0 1312000 -395.00465 -395.00465 -0.093386022 -0.032046291 -0.12137389 -0.12673789 -395.00465 0 1312100 -395.00465 -395.00465 -0.010790006 -0.073690632 0.064817182 -0.023496567 -395.00465 0 1312200 -395.00465 -395.00465 0.00027908119 0.00058046361 -4.0477016e-05 0.00029725697 -395.00465 0 1312300 -395.00465 -395.00465 -4.9070488e-08 -1.8503021e-07 5.0479405e-08 -1.2660657e-08 -395.00465 0 1312344 -395.00465 -395.00465 6.1111144e-08 4.9804454e-08 8.0107565e-08 5.3421413e-08 -395.00465 0 Loop time of 1.26304 on 1 procs for 1011 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 = -395.004249381 -395.004654652 -395.004654652 Force two-norm initial, final = 0.180251 1.3215e-10 Force max component initial, final = 0.104235 9.62675e-11 Final line search alpha, max atom move = 1 9.62675e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 86.74 Neigh | 0.022263 | 0.022263 | 0.022263 | 0.0 | 1.76 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 2.77 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.08 Other | | 0.1089 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 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 : 1312344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312344 -395.03483 -395.03483 -92.9405 -118.09129 48.944375 -209.67459 -395.03483 0 1312400 -395.03607 -395.03607 8.6153578 25.141934 1.8622925 -1.1581527 -395.03607 0 1312500 -395.03613 -395.03613 -3.3051377 -5.8209867 -0.72489471 -3.3695315 -395.03613 0 1312600 -395.03613 -395.03613 -0.00082917329 -0.51955989 0.98767332 -0.47060095 -395.03613 0 1312700 -395.03613 -395.03613 0.61029483 0.59247974 0.62842042 0.60998434 -395.03613 0 1312800 -395.03613 -395.03613 -0.11906988 0.0033878215 0.066403639 -0.42700111 -395.03613 0 1312900 -395.03613 -395.03613 -0.011663277 0.026084037 -0.0041378628 -0.056936006 -395.03613 0 1313000 -395.03613 -395.03613 -0.05312264 -0.021048278 0.018795541 -0.15711518 -395.03613 0 1313100 -395.03613 -395.03613 -0.0045029253 -0.10036507 0.022188198 0.064668097 -395.03613 0 1313200 -395.03613 -395.03613 -0.0031331362 -0.0026066852 -0.0036644207 -0.0031283028 -395.03613 0 1313300 -395.03613 -395.03613 -1.3752581e-06 -1.5746638e-06 4.6312122e-06 -7.1823227e-06 -395.03613 0 1313400 -395.03613 -395.03613 -3.2761347e-08 -2.7170285e-08 -3.3946914e-08 -3.7166842e-08 -395.03613 0 1313487 -395.03613 -395.03613 5.6836382e-10 3.5498003e-10 3.3633904e-10 1.0137724e-09 -395.03613 0 Loop time of 1.45943 on 1 procs for 1143 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034827417 -395.036131865 -395.036131865 Force two-norm initial, final = 0.308609 2.25718e-12 Force max component initial, final = 0.252016 1.21858e-12 Final line search alpha, max atom move = 1 1.21858e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.251 | 1.251 | 1.251 | 0.0 | 85.72 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 2.78 Comm | 0.041193 | 0.041193 | 0.041193 | 0.0 | 2.82 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.09 Other | | 0.1252 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 70 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 : 1313487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313487 -395.06916 -395.06916 -127.33228 -106.58814 4.3575479 -279.76624 -395.06916 0 1313500 -395.07053 -395.07053 -92.404149 -42.121755 -70.95368 -164.13701 -395.07053 0 1313600 -395.07086 -395.07086 -1.7306918 2.8270341 -6.8126966 -1.206413 -395.07086 0 1313700 -395.07087 -395.07087 -0.19319151 -0.1339752 -0.52721863 0.081619298 -395.07087 0 1313800 -395.07087 -395.07087 -0.69542213 -0.54132041 -0.92641128 -0.61853469 -395.07087 0 1313900 -395.07087 -395.07087 0.00082873159 0.00025164322 0.0015566335 0.00067791809 -395.07087 0 1314000 -395.07087 -395.07087 4.704372e-05 9.9908515e-05 6.3879875e-07 4.0583847e-05 -395.07087 0 1314100 -395.07087 -395.07087 7.3797855e-07 -1.1380379e-06 3.3292209e-06 2.2752692e-08 -395.07087 0 1314200 -395.07087 -395.07087 -1.5178606e-07 -1.1241281e-07 -1.6097589e-07 -1.8196949e-07 -395.07087 0 1314300 -395.07087 -395.07087 2.9162697e-09 -2.3392437e-09 1.5786677e-08 -4.6986238e-09 -395.07087 0 1314364 -395.07087 -395.07087 2.3544131e-08 2.0380428e-08 2.7379888e-08 2.2872076e-08 -395.07087 0 Loop time of 1.12518 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069157055 -395.070871086 -395.070871086 Force two-norm initial, final = 0.375009 4.94068e-11 Force max component initial, final = 0.336183 3.28879e-11 Final line search alpha, max atom move = 1 3.28879e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95728 | 0.95728 | 0.95728 | 0.0 | 85.08 Neigh | 0.03972 | 0.03972 | 0.03972 | 0.0 | 3.53 Comm | 0.03182 | 0.03182 | 0.03182 | 0.0 | 2.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.08 Other | | 0.09522 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 64 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 : 1314364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314364 -395.10111 -395.10111 -89.923902 -24.453752 -37.91796 -207.39999 -395.10111 0 1314400 -395.10187 -395.10187 8.0337778 16.679945 2.2764374 5.1449509 -395.10187 0 1314500 -395.10192 -395.10192 0.025320694 -0.35653233 -2.381596 2.8140904 -395.10192 0 1314600 -395.10192 -395.10192 0.036094949 0.019049618 -0.081112256 0.17034748 -395.10192 0 1314700 -395.10192 -395.10192 -0.18785031 -0.20169348 -0.18013068 -0.18172677 -395.10192 0 1314800 -395.10192 -395.10192 0.0037564908 -0.01639387 0.011134911 0.016528432 -395.10192 0 1314892 -395.10192 -395.10192 -1.0972334e-06 -2.4762261e-05 -3.7127736e-05 5.8598297e-05 -395.10192 0 Loop time of 0.677656 on 1 procs for 528 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 = -395.101107664 -395.101916754 -395.101916754 Force two-norm initial, final = 0.265951 4.05434e-07 Force max component initial, final = 0.249155 9.05678e-08 Final line search alpha, max atom move = 1 9.05678e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56634 | 0.56634 | 0.56634 | 0.0 | 83.57 Neigh | 0.034325 | 0.034325 | 0.034325 | 0.0 | 5.07 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 2.90 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.08 Other | | 0.05671 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23934 ave 23934 max 23934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23934 Ave neighs/atom = 206.328 Neighbor list builds = 64 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 : 1314892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314892 -395.12255 -395.12255 -60.812154 45.847218 -72.287776 -155.9959 -395.12255 0 1314900 -395.12283 -395.12283 -5.8095154 -10.568384 -16.618317 9.758155 -395.12283 0 1315000 -395.12299 -395.12299 0.14418542 0.2275101 -1.3192048 1.524251 -395.12299 0 1315100 -395.12299 -395.12299 0.33020522 -0.12445411 0.40703077 0.708039 -395.12299 0 1315200 -395.12299 -395.12299 0.50363328 -0.027025729 0.42343033 1.1144952 -395.12299 0 1315300 -395.12299 -395.12299 1.4747115e-05 -0.085307255 0.036583465 0.048768032 -395.12299 0 1315400 -395.12299 -395.12299 0.0094322274 0.013025368 0.0074341016 0.0078372125 -395.12299 0 1315500 -395.12299 -395.12299 -2.5323206e-05 -3.7012823e-05 1.0714793e-05 -4.967159e-05 -395.12299 0 1315600 -395.12299 -395.12299 8.3462811e-08 3.9292806e-07 6.4852016e-07 -7.9105978e-07 -395.12299 0 1315700 -395.12299 -395.12299 5.1443043e-09 9.6389567e-09 4.3861815e-09 1.4077746e-09 -395.12299 0 1315711 -395.12299 -395.12299 -4.3007649e-09 -1.2225081e-08 -1.4436926e-09 7.6647919e-10 -395.12299 0 Loop time of 1.09648 on 1 procs for 819 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122550002 -395.122990835 -395.122990835 Force two-norm initial, final = 0.220381 1.57372e-11 Force max component initial, final = 0.187369 1.46796e-11 Final line search alpha, max atom move = 1 1.46796e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9303 | 0.9303 | 0.9303 | 0.0 | 84.84 Neigh | 0.038782 | 0.038782 | 0.038782 | 0.0 | 3.54 Comm | 0.030962 | 0.030962 | 0.030962 | 0.0 | 2.82 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.08 Other | | 0.09529 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 66 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 : 1315711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315711 -395.13176 -395.13176 5.8500447 183.85247 -79.291258 -87.011076 -395.13176 0 1315800 -395.13194 -395.13194 1.5898571 1.4251116 1.6966043 1.6478555 -395.13194 0 1315900 -395.13194 -395.13194 0.043755298 0.033837719 -0.049278902 0.14670708 -395.13194 0 1316000 -395.13194 -395.13194 -0.326547 -0.63459196 -0.14051559 -0.20453343 -395.13194 0 1316100 -395.13194 -395.13194 0.02094573 0.020863791 0.016514546 0.025458853 -395.13194 0 1316200 -395.13194 -395.13194 -0.0019119011 -0.0014569072 -0.002650491 -0.0016283051 -395.13194 0 1316300 -395.13194 -395.13194 7.9594919e-06 2.7059866e-05 3.7790531e-07 -3.559296e-06 -395.13194 0 1316346 -395.13194 -395.13194 5.7971683e-09 -3.5700936e-07 -6.9197175e-08 4.4359804e-07 -395.13194 0 Loop time of 0.812613 on 1 procs for 635 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 = -395.131764106 -395.131941358 -395.131941358 Force two-norm initial, final = 0.263664 9.29472e-10 Force max component initial, final = 0.2208 5.32815e-10 Final line search alpha, max atom move = 1 5.32815e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70677 | 0.70677 | 0.70677 | 0.0 | 86.98 Neigh | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.27 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 2.76 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.08 Other | | 0.07227 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1316346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316346 -395.12937 -395.12937 64.975332 271.00053 -73.029711 -3.0448251 -395.12937 0 1316400 -395.12945 -395.12945 -0.092185848 -0.18137784 -0.05268124 -0.042498465 -395.12945 0 1316500 -395.12945 -395.12945 -0.17870005 -0.32293451 -0.17985542 -0.033310218 -395.12945 0 1316600 -395.12945 -395.12945 -0.20591274 -0.14149174 -0.22887182 -0.24737466 -395.12945 0 1316700 -395.12945 -395.12945 -0.60798768 0.27940045 -1.1979683 -0.90539525 -395.12945 0 1316800 -395.12945 -395.12945 0.00082607272 -0.00051188511 0.0075479431 -0.0045578399 -395.12945 0 1316900 -395.12945 -395.12945 -0.00014983518 -0.00014164757 -0.00015018974 -0.00015766822 -395.12945 0 1317000 -395.12945 -395.12945 -1.0049565e-05 -9.7960843e-06 -1.0969981e-05 -9.3826288e-06 -395.12945 0 1317006 -395.12945 -395.12945 -3.1944442e-06 -3.2667779e-06 -5.0726007e-06 -1.2439539e-06 -395.12945 0 Loop time of 0.808983 on 1 procs for 660 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129366922 -395.129448669 -395.129448669 Force two-norm initial, final = 0.337237 7.49327e-09 Force max component initial, final = 0.325454 6.09367e-09 Final line search alpha, max atom move = 1 6.09367e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71091 | 0.71091 | 0.71091 | 0.0 | 87.88 Neigh | 0.0030849 | 0.0030849 | 0.0030849 | 0.0 | 0.38 Comm | 0.022179 | 0.022179 | 0.022179 | 0.0 | 2.74 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.07194 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 1317006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317006 -395.1185 -395.1185 74.490884 231.02742 -72.138997 64.584227 -395.1185 0 1317100 -395.1187 -395.1187 4.7982078 5.5112252 6.221978 2.6614201 -395.1187 0 1317200 -395.1187 -395.1187 0.01555997 0.18889739 -0.22798218 0.085764701 -395.1187 0 1317300 -395.1187 -395.1187 0.025355444 0.060732294 0.013633872 0.0017001648 -395.1187 0 1317400 -395.1187 -395.1187 0.0023844678 0.00059945095 -5.4862785e-05 0.0066088151 -395.1187 0 1317500 -395.1187 -395.1187 -2.0743568e-08 -1.6264026e-07 -1.4730386e-07 2.4771342e-07 -395.1187 0 1317600 -395.1187 -395.1187 8.0156192e-09 5.7197124e-09 1.0189291e-08 8.1378538e-09 -395.1187 0 1317612 -395.1187 -395.1187 -1.5698411e-09 1.9809288e-09 -3.3590746e-09 -3.3313775e-09 -395.1187 0 Loop time of 0.802154 on 1 procs for 606 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 = -395.118496894 -395.118704343 -395.118704343 Force two-norm initial, final = 0.302884 6.44108e-12 Force max component initial, final = 0.277473 4.03571e-12 Final line search alpha, max atom move = 1 4.03571e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6938 | 0.6938 | 0.6938 | 0.0 | 86.49 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 1.93 Comm | 0.02195 | 0.02195 | 0.02195 | 0.0 | 2.74 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.08 Other | | 0.07011 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317612 -395.10211 -395.10211 66.627673 152.27579 -69.625193 117.23242 -395.10211 0 1317700 -395.10256 -395.10256 -0.26331387 -1.4927164 1.4286901 -0.72591533 -395.10256 0 1317800 -395.10256 -395.10256 -0.90957958 -0.44404071 -0.70638646 -1.5783116 -395.10256 0 1317900 -395.10256 -395.10256 -0.024332618 -0.02848232 0.034097484 -0.078613016 -395.10256 0 1318000 -395.10256 -395.10256 -0.0041118313 -0.027854106 0.0066895141 0.0088290975 -395.10256 0 1318100 -395.10256 -395.10256 0.00018739381 0.00041589269 8.7784178e-05 5.8504576e-05 -395.10256 0 1318200 -395.10256 -395.10256 4.0379829e-07 2.2924227e-05 -7.2003386e-05 5.0290554e-05 -395.10256 0 1318300 -395.10256 -395.10256 -1.3985164e-07 -1.5176123e-07 -1.4917629e-07 -1.186174e-07 -395.10256 0 1318400 -395.10256 -395.10256 1.2991913e-08 1.0194894e-08 1.1668621e-08 1.7112226e-08 -395.10256 0 1318500 -395.10256 -395.10256 -1.4273648e-09 -3.370153e-09 -3.0272132e-09 2.1152718e-09 -395.10256 0 1318522 -395.10256 -395.10256 -2.4486024e-09 -1.804246e-09 -3.4576519e-09 -2.0839094e-09 -395.10256 0 Loop time of 1.1674 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102113324 -395.102559703 -395.102559703 Force two-norm initial, final = 0.252254 5.89932e-12 Force max component initial, final = 0.182914 4.15457e-12 Final line search alpha, max atom move = 1 4.15457e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 86.38 Neigh | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.84 Comm | 0.032784 | 0.032784 | 0.032784 | 0.0 | 2.81 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.09 Other | | 0.1035 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318522 -395.08 -395.08 41.007684 46.44197 -62.178761 138.75984 -395.08 0 1318600 -395.08057 -395.08057 0.77799462 0.25581114 -0.91218359 2.9903563 -395.08057 0 1318700 -395.08058 -395.08058 0.057311689 0.089693779 -0.01780189 0.10004318 -395.08058 0 1318800 -395.08058 -395.08058 -0.039940265 -0.050051067 -0.030684737 -0.039084992 -395.08058 0 1318900 -395.08058 -395.08058 0.01712206 0.022349025 0.011252201 0.017764953 -395.08058 0 1318955 -395.08058 -395.08058 2.5921381e-07 -9.8994223e-07 -5.6013277e-07 2.3277164e-06 -395.08058 0 Loop time of 0.549226 on 1 procs for 433 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.079997644 -395.080579744 -395.080579744 Force two-norm initial, final = 0.203898 2.95346e-08 Force max component initial, final = 0.166702 7.30743e-09 Final line search alpha, max atom move = 0.5 3.65372e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46953 | 0.46953 | 0.46953 | 0.0 | 85.49 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 3.09 Comm | 0.015438 | 0.015438 | 0.015438 | 0.0 | 2.81 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.04674 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 33 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 : 1318955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318955 -395.04898 -395.04898 -18.8406 -122.5349 -58.357768 124.37086 -395.04898 0 1319000 -395.04952 -395.04952 -2.0686565 -9.8412224 1.9203551 1.7148978 -395.04952 0 1319100 -395.04953 -395.04953 0.049020943 0.24356836 -0.10605079 0.0095452542 -395.04953 0 1319200 -395.04953 -395.04953 0.0015300325 -0.0091587194 -0.0078921038 0.021640921 -395.04953 0 1319300 -395.04953 -395.04953 7.0070023e-05 0.00054209862 0.0029822817 -0.0033141702 -395.04953 0 1319400 -395.04953 -395.04953 2.7447089e-08 2.4063331e-08 4.6063181e-08 1.2214754e-08 -395.04953 0 1319464 -395.04953 -395.04953 8.3739783e-10 -8.5028121e-10 -5.2733972e-10 3.8898144e-09 -395.04953 0 Loop time of 0.651965 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.04897687 -395.049531693 -395.049531693 Force two-norm initial, final = 0.23289 8.02464e-12 Force max component initial, final = 0.14943 4.6727e-12 Final line search alpha, max atom move = 1 4.6727e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55809 | 0.55809 | 0.55809 | 0.0 | 85.60 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 2.81 Comm | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.82 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.05648 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 34 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 : 1319464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319464 -395.00682 -395.00682 -48.896862 -244.28381 -50.152057 147.74528 -395.00682 0 1319500 -395.00758 -395.00758 5.4020039 9.1472256 -1.993643 9.0524291 -395.00758 0 1319600 -395.00761 -395.00761 -1.4955507 0.4809119 -0.98767036 -3.9798936 -395.00761 0 1319700 -395.00761 -395.00761 -0.70100454 -1.0448927 -0.63685483 -0.42126613 -395.00761 0 1319800 -395.00761 -395.00761 0.070138302 0.087613489 0.10368355 0.019117862 -395.00761 0 1319900 -395.00761 -395.00761 -0.00010141989 0.0015027014 -0.0010543407 -0.00075262036 -395.00761 0 1320000 -395.00761 -395.00761 1.6790926e-05 5.1336852e-05 3.2504611e-05 -3.3468684e-05 -395.00761 0 1320063 -395.00761 -395.00761 1.3490972e-08 -9.7942732e-08 4.8907401e-08 8.9508248e-08 -395.00761 0 Loop time of 0.765459 on 1 procs for 599 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.006816411 -395.007611418 -395.007611418 Force two-norm initial, final = 0.358464 8.21976e-10 Force max component initial, final = 0.293507 2.61493e-10 Final line search alpha, max atom move = 1 2.61493e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65499 | 0.65499 | 0.65499 | 0.0 | 85.57 Neigh | 0.021764 | 0.021764 | 0.021764 | 0.0 | 2.84 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.08 Other | | 0.06587 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320063 -394.95702 -394.95702 32.981302 -158.56358 -23.678689 281.18618 -394.95702 0 1320100 -394.95898 -394.95898 9.8947947 8.5224243 0.78007579 20.381884 -394.95898 0 1320200 -394.9591 -394.9591 0.26773693 1.4577511 -0.77976035 0.12522001 -394.9591 0 1320300 -394.9591 -394.9591 0.11578947 0.12045813 0.11871755 0.10819272 -394.9591 0 1320400 -394.9591 -394.9591 0.014503149 -0.13487031 -0.037967258 0.21634702 -394.9591 0 1320500 -394.9591 -394.9591 -4.8719544e-05 0.00013402794 0.00018556531 -0.00046575188 -394.9591 0 1320600 -394.9591 -394.9591 -3.8537963e-08 1.3326321e-05 -4.7391305e-05 3.3949371e-05 -394.9591 0 1320700 -394.9591 -394.9591 6.686824e-09 1.6579387e-08 3.3143971e-08 -2.9662886e-08 -394.9591 0 1320781 -394.9591 -394.9591 -7.0280145e-09 -6.2661905e-09 -9.3628784e-09 -5.4549746e-09 -394.9591 0 Loop time of 0.91404 on 1 procs for 718 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 = -394.957022716 -394.959100124 -394.959100124 Force two-norm initial, final = 0.410105 1.86329e-11 Force max component initial, final = 0.337839 1.12501e-11 Final line search alpha, max atom move = 1 1.12501e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.776 | 0.776 | 0.776 | 0.0 | 84.90 Neigh | 0.033883 | 0.033883 | 0.033883 | 0.0 | 3.71 Comm | 0.025854 | 0.025854 | 0.025854 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.11 Other | | 0.0771 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320781 -394.99112 -394.99112 -59.98403 -50.078516 84.208694 -214.08227 -394.99112 0 1320800 -394.99162 -394.99162 -62.752277 -65.450033 -92.542717 -30.264081 -394.99162 0 1320900 -394.99173 -394.99173 -2.4786782 -3.7005819 -2.913128 -0.82232459 -394.99173 0 1321000 -394.99173 -394.99173 -0.047519037 -0.088897309 0.70936376 -0.76302356 -394.99173 0 1321100 -394.99173 -394.99173 -0.22993433 -0.33172936 -0.13993036 -0.21814327 -394.99173 0 1321200 -394.99173 -394.99173 -0.0024378079 -0.0082589369 -0.0056836421 0.0066291553 -394.99173 0 1321300 -394.99173 -394.99173 -0.00016757313 -0.00026730172 -0.00037282173 0.00013740406 -394.99173 0 1321400 -394.99173 -394.99173 -1.9518459e-07 -1.1050302e-07 -1.3936102e-07 -3.3568974e-07 -394.99173 0 1321500 -394.99173 -394.99173 9.7305457e-08 5.7691925e-08 5.8662524e-08 1.7556192e-07 -394.99173 0 1321501 -394.99173 -394.99173 -4.0795979e-08 -9.2947136e-08 -8.9220479e-08 5.977968e-08 -394.99173 0 Loop time of 0.899238 on 1 procs for 720 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99112093 -394.991729844 -394.991729844 Force two-norm initial, final = 0.289256 1.71365e-10 Force max component initial, final = 0.257251 1.11679e-10 Final line search alpha, max atom move = 1 1.11679e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75726 | 0.75726 | 0.75726 | 0.0 | 84.21 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 4.16 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 2.95 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.08 Other | | 0.07713 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321501 -394.9438 -394.9438 100.72796 -31.163327 -32.789794 366.137 -394.9438 0 1321600 -394.94656 -394.94656 -16.069225 -20.858289 -6.5670202 -20.782366 -394.94656 0 1321700 -394.94658 -394.94658 0.55590955 0.63109226 0.61189864 0.42473776 -394.94658 0 1321800 -394.94659 -394.94659 -0.61144768 -0.73904099 -0.83276409 -0.26253795 -394.94659 0 1321900 -394.94659 -394.94659 -0.043963166 -0.079037322 -0.071423179 0.018571004 -394.94659 0 1322000 -394.94659 -394.94659 0.00067734049 0.008120798 -0.00098609029 -0.0051026863 -394.94659 0 1322100 -394.94659 -394.94659 0.0026817935 -0.0054800937 -0.00038868168 0.013914156 -394.94659 0 1322200 -394.94659 -394.94659 2.7689458e-07 4.5220892e-05 -7.2254376e-05 2.7864167e-05 -394.94659 0 1322300 -394.94659 -394.94659 -1.1248487e-08 -1.6579332e-08 -1.7165699e-07 1.5449086e-07 -394.94659 0 1322400 -394.94659 -394.94659 -8.5797095e-10 -7.5196498e-10 4.304678e-10 -2.2524157e-09 -394.94659 0 1322435 -394.94659 -394.94659 2.2164413e-09 3.1474971e-09 1.5288854e-09 1.9729415e-09 -394.94659 0 Loop time of 1.19273 on 1 procs for 934 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 = -394.943796467 -394.946585177 -394.946585177 Force two-norm initial, final = 0.468324 4.97475e-12 Force max component initial, final = 0.439914 3.78308e-12 Final line search alpha, max atom move = 1 3.78308e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.002 | 1.002 | 1.002 | 0.0 | 84.01 Neigh | 0.04985 | 0.04985 | 0.04985 | 0.0 | 4.18 Comm | 0.035029 | 0.035029 | 0.035029 | 0.0 | 2.94 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.1046 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23895 ave 23895 max 23895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23895 Ave neighs/atom = 205.991 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 : 1322435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322435 -394.9019 -394.9019 104.04928 -2.141619 -27.560727 341.8502 -394.9019 0 1322500 -394.90407 -394.90407 -22.560296 -14.448249 -15.325354 -37.907286 -394.90407 0 1322600 -394.90411 -394.90411 0.52354449 -0.66055464 0.69953076 1.5316573 -394.90411 0 1322700 -394.90411 -394.90411 -0.46248394 -1.3365495 -0.9985414 0.94763911 -394.90411 0 1322800 -394.90411 -394.90411 -0.074344549 -0.063026943 -0.015100753 -0.14490595 -394.90411 0 1322900 -394.90411 -394.90411 -0.023769335 -0.016068137 -0.037672378 -0.017567491 -394.90411 0 1323000 -394.90411 -394.90411 -0.0014076674 0.00051459977 -0.0027166724 -0.0020209295 -394.90411 0 1323100 -394.90411 -394.90411 -0.00029104816 -0.00027024373 -0.00022839098 -0.00037450977 -394.90411 0 1323200 -394.90411 -394.90411 -2.1364115e-06 -2.1386103e-06 -2.1362162e-06 -2.134408e-06 -394.90411 0 1323300 -394.90411 -394.90411 6.7977815e-09 2.2633974e-09 5.4759113e-09 1.2654036e-08 -394.90411 0 1323385 -394.90411 -394.90411 2.8713594e-09 1.3288863e-09 3.7972647e-09 3.4879272e-09 -394.90411 0 Loop time of 1.19949 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.901897205 -394.90410767 -394.90410767 Force two-norm initial, final = 0.434245 1.05971e-11 Force max component initial, final = 0.410826 4.56453e-12 Final line search alpha, max atom move = 1 4.56453e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0201 | 1.0201 | 1.0201 | 0.0 | 85.05 Neigh | 0.038831 | 0.038831 | 0.038831 | 0.0 | 3.24 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 2.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.08 Other | | 0.1046 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323385 -394.86203 -394.86203 96.964084 1.9193732 -25.619746 314.59262 -394.86203 0 1323400 -394.86348 -394.86348 -22.891022 -34.492476 -28.034064 -6.1465265 -394.86348 0 1323500 -394.86371 -394.86371 -0.56478037 -1.74397 0.0020007198 0.047628129 -394.86371 0 1323600 -394.86371 -394.86371 0.20243156 -0.14696627 0.85563006 -0.1013691 -394.86371 0 1323700 -394.86371 -394.86371 -0.25558209 -0.74881051 -0.21597727 0.19804152 -394.86371 0 1323800 -394.86371 -394.86371 -0.26907637 -0.57118087 -0.41435226 0.17830403 -394.86371 0 1323900 -394.86371 -394.86371 0.0027715925 -0.0068978258 0.0068196353 0.0083929679 -394.86371 0 1324000 -394.86371 -394.86371 0.0044174216 -0.0059324205 0.010517708 0.0086669772 -394.86371 0 1324100 -394.86371 -394.86371 3.7163028e-05 -0.0012669585 0.0014242928 -4.5845266e-05 -394.86371 0 1324200 -394.86371 -394.86371 6.2609475e-08 -2.521564e-06 -3.5480653e-06 6.2574577e-06 -394.86371 0 1324300 -394.86371 -394.86371 3.7096472e-09 -6.6772193e-09 1.5343923e-08 2.4622381e-09 -394.86371 0 1324400 -394.86371 -394.86371 7.0014524e-09 4.0828061e-09 1.0033353e-08 6.8881976e-09 -394.86371 0 1324500 -394.86371 -394.86371 3.176361e-10 3.3429e-10 1.5862431e-09 -9.6762478e-10 -394.86371 0 1324600 -394.86371 -394.86371 2.5175653e-10 -6.7134923e-11 7.1226993e-10 1.1013459e-10 -394.86371 0 1324610 -394.86371 -394.86371 1.1677399e-09 8.6880309e-10 1.2757616e-09 1.3586551e-09 -394.86371 0 Loop time of 1.54046 on 1 procs for 1225 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 = -394.862025134 -394.863713725 -394.863713725 Force two-norm initial, final = 0.397295 2.54014e-12 Force max component initial, final = 0.378146 1.63295e-12 Final line search alpha, max atom move = 1 1.63295e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 86.09 Neigh | 0.034286 | 0.034286 | 0.034286 | 0.0 | 2.23 Comm | 0.043792 | 0.043792 | 0.043792 | 0.0 | 2.84 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.02 Modify | 0.001332 | 0.001332 | 0.001332 | 0.0 | 0.09 Other | | 0.1346 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 207.759 Neighbor list builds = 66 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 : 1324610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324610 -394.82508 -394.82508 107.26317 28.09187 -18.633756 312.33139 -394.82508 0 1324700 -394.82655 -394.82655 1.6378821 14.062161 -13.964101 4.8155868 -394.82655 0 1324800 -394.82656 -394.82656 -0.040534549 -0.035785032 -0.0046126283 -0.081205986 -394.82656 0 1324900 -394.82656 -394.82656 0.039641664 0.05008996 0.14057375 -0.071738718 -394.82656 0 1325000 -394.82656 -394.82656 0.0025369596 0.0025286315 0.0024454762 0.002636771 -394.82656 0 1325100 -394.82656 -394.82656 -6.5495999e-08 3.583721e-06 3.3338631e-06 -7.1140721e-06 -394.82656 0 1325200 -394.82656 -394.82656 -1.3607072e-09 -2.6780573e-09 -2.0286189e-09 6.2455451e-10 -394.82656 0 1325300 -394.82656 -394.82656 -7.2687837e-10 4.5364875e-10 -8.4513743e-10 -1.7891464e-09 -394.82656 0 1325352 -394.82656 -394.82656 9.4853862e-10 1.1949479e-09 1.0303882e-09 6.2027977e-10 -394.82656 0 Loop time of 1.00621 on 1 procs for 742 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825084853 -394.826560705 -394.826560705 Force two-norm initial, final = 0.392444 2.22064e-12 Force max component initial, final = 0.375499 1.43694e-12 Final line search alpha, max atom move = 1 1.43694e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83183 | 0.83183 | 0.83183 | 0.0 | 82.67 Neigh | 0.055426 | 0.055426 | 0.055426 | 0.0 | 5.51 Comm | 0.030012 | 0.030012 | 0.030012 | 0.0 | 2.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.08788 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 91 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 : 1325352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325352 -394.79328 -394.79328 118.01946 63.799958 -10.104684 300.36311 -394.79328 0 1325400 -394.79447 -394.79447 -1.4397184 3.1183861 19.450566 -26.888107 -394.79447 0 1325500 -394.79452 -394.79452 0.064006024 1.1165967 -0.0034874784 -0.9210911 -394.79452 0 1325600 -394.79452 -394.79452 0.078699073 0.03998334 0.31334171 -0.11722783 -394.79452 0 1325700 -394.79452 -394.79452 0.012245083 0.042258237 -0.027375396 0.021852409 -394.79452 0 1325800 -394.79452 -394.79452 -0.0010263985 0.015279613 -0.0019741944 -0.016384615 -394.79452 0 1325900 -394.79452 -394.79452 3.5285988e-05 5.348423e-05 -3.5564588e-05 8.7938321e-05 -394.79452 0 1326000 -394.79452 -394.79452 -1.2387057e-06 -8.494356e-07 -1.340634e-06 -1.5260476e-06 -394.79452 0 1326100 -394.79452 -394.79452 -7.9113205e-09 -1.4848331e-07 -3.3345592e-08 1.5809494e-07 -394.79452 0 1326200 -394.79452 -394.79452 5.6982263e-10 5.1177252e-09 -1.0247095e-09 -2.3835478e-09 -394.79452 0 1326258 -394.79452 -394.79452 -4.8357879e-10 -2.864656e-11 -1.0101635e-09 -4.1192634e-10 -394.79452 0 Loop time of 1.1605 on 1 procs for 906 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793278663 -394.794522339 -394.794522339 Force two-norm initial, final = 0.381212 2.68891e-12 Force max component initial, final = 0.361182 1.21507e-12 Final line search alpha, max atom move = 1 1.21507e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98914 | 0.98914 | 0.98914 | 0.0 | 85.23 Neigh | 0.036385 | 0.036385 | 0.036385 | 0.0 | 3.14 Comm | 0.032955 | 0.032955 | 0.032955 | 0.0 | 2.84 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.09 Other | | 0.1008 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24097 ave 24097 max 24097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24097 Ave neighs/atom = 207.733 Neighbor list builds = 68 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 : 1326258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326258 -394.76852 -394.76852 119.3512 91.041722 -2.3926108 269.40447 -394.76852 0 1326300 -394.76938 -394.76938 -4.7556764 -11.37244 0.11839578 -3.0129849 -394.76938 0 1326400 -394.76943 -394.76943 -4.7031719 -2.2689853 -6.540633 -5.2998973 -394.76943 0 1326500 -394.76943 -394.76943 -0.4315401 -0.9047787 -0.30128656 -0.088555031 -394.76943 0 1326600 -394.76943 -394.76943 -0.45428929 -0.27770882 -0.68759893 -0.39756013 -394.76943 0 1326700 -394.76943 -394.76943 0.00027705755 -0.001358471 -0.0016327448 0.0038223884 -394.76943 0 1326800 -394.76943 -394.76943 0.00023139842 0.00031417094 0.00028856064 9.1463684e-05 -394.76943 0 1326900 -394.76943 -394.76943 -5.5965116e-05 -4.8263855e-05 -5.6614374e-05 -6.301712e-05 -394.76943 0 1327000 -394.76943 -394.76943 6.8788109e-08 -5.4967507e-09 6.400242e-10 2.1122105e-07 -394.76943 0 1327100 -394.76943 -394.76943 -4.2687565e-08 -2.1325509e-08 -4.3655987e-08 -6.3081198e-08 -394.76943 0 1327192 -394.76943 -394.76943 2.0750137e-09 1.2727354e-09 3.1022468e-09 1.8500588e-09 -394.76943 0 Loop time of 1.1759 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768516455 -394.76942622 -394.76942622 Force two-norm initial, final = 0.350398 7.35258e-12 Force max component initial, final = 0.324024 3.73236e-12 Final line search alpha, max atom move = 1 3.73236e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0084 | 1.0084 | 1.0084 | 0.0 | 85.75 Neigh | 0.030968 | 0.030968 | 0.030968 | 0.0 | 2.63 Comm | 0.033942 | 0.033942 | 0.033942 | 0.0 | 2.89 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.09 Other | | 0.1014 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 54 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 : 1327192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327192 -394.75217 -394.75217 105.00545 94.515412 2.2402262 218.26071 -394.75217 0 1327200 -394.75248 -394.75248 -5.5865058 -1.8016987 -10.778417 -4.1794017 -394.75248 0 1327300 -394.75267 -394.75267 -0.50936579 1.2760925 -2.8560484 0.051858541 -394.75267 0 1327400 -394.75268 -394.75268 -0.28336854 -0.11873831 -0.44691451 -0.2844528 -394.75268 0 1327500 -394.75268 -394.75268 -0.031062739 -0.044862512 -0.0072146228 -0.041111081 -394.75268 0 1327600 -394.75268 -394.75268 -0.027348634 -0.02306371 -0.04043324 -0.018548951 -394.75268 0 1327700 -394.75268 -394.75268 -7.6643322e-05 -0.0024349142 -0.00033144462 0.0025364288 -394.75268 0 1327800 -394.75268 -394.75268 -0.00052371389 -0.000861205 -0.00051816649 -0.00019177019 -394.75268 0 1327900 -394.75268 -394.75268 1.2935754e-06 -4.317052e-05 -9.1551472e-05 0.00013860272 -394.75268 0 1328000 -394.75268 -394.75268 7.6720055e-08 8.0427898e-08 7.1211506e-08 7.852076e-08 -394.75268 0 1328100 -394.75268 -394.75268 -1.7220219e-09 -1.4308672e-09 -1.8010474e-09 -1.9341512e-09 -394.75268 0 1328111 -394.75268 -394.75268 7.0955707e-10 3.0676418e-10 9.6691419e-10 8.5499285e-10 -394.75268 0 Loop time of 1.19352 on 1 procs for 919 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752166689 -394.752677459 -394.752677459 Force two-norm initial, final = 0.290882 3.49382e-12 Force max component initial, final = 0.262568 1.16352e-12 Final line search alpha, max atom move = 1 1.16352e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 85.60 Neigh | 0.030879 | 0.030879 | 0.030879 | 0.0 | 2.59 Comm | 0.034911 | 0.034911 | 0.034911 | 0.0 | 2.93 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.08 Other | | 0.1049 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 50 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 : 1328111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328111 -394.74461 -394.74461 65.637739 57.844949 0.94727511 138.12099 -394.74461 0 1328200 -394.74477 -394.74477 -16.77482 -18.477637 -23.0662 -8.7806215 -394.74477 0 1328300 -394.74477 -394.74477 -0.05883758 -0.1209721 -0.22743988 0.17189925 -394.74477 0 1328400 -394.74477 -394.74477 -0.02423057 -0.14434318 -0.044029749 0.11568122 -394.74477 0 1328500 -394.74477 -394.74477 -0.00012818947 -0.00016026429 7.1956585e-05 -0.00029626072 -394.74477 0 1328600 -394.74477 -394.74477 2.2361103e-07 8.0001879e-08 2.1888714e-07 3.7194406e-07 -394.74477 0 1328700 -394.74477 -394.74477 3.0353947e-08 2.0096524e-08 4.6978572e-08 2.3986746e-08 -394.74477 0 1328800 -394.74477 -394.74477 -5.616048e-10 5.4087892e-10 4.0423026e-10 -2.6299236e-09 -394.74477 0 1328818 -394.74477 -394.74477 -1.0390303e-09 -8.9948338e-10 -9.3003552e-10 -1.2875719e-09 -394.74477 0 Loop time of 0.919457 on 1 procs for 707 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744614098 -394.744767313 -394.744767313 Force two-norm initial, final = 0.181806 2.41249e-12 Force max component initial, final = 0.16619 1.54921e-12 Final line search alpha, max atom move = 1 1.54921e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78837 | 0.78837 | 0.78837 | 0.0 | 85.74 Neigh | 0.024222 | 0.024222 | 0.024222 | 0.0 | 2.63 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 2.85 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.08 Other | | 0.07969 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 36 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 : 1328818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328818 -394.7455 -394.7455 14.045885 0.70206951 -0.10477287 41.540359 -394.7455 0 1328900 -394.74553 -394.74553 -2.5662312 -2.6258176 -3.6180706 -1.4548053 -394.74553 0 1329000 -394.74553 -394.74553 -1.2051054 -0.58408675 -0.97254888 -2.0586805 -394.74553 0 1329100 -394.74553 -394.74553 -0.98102782 -0.71451518 -0.56509393 -1.6634744 -394.74553 0 1329200 -394.74553 -394.74553 -0.075373606 -0.044926143 -0.0778085 -0.10338617 -394.74553 0 1329300 -394.74553 -394.74553 0.037435001 0.04007668 0.061901568 0.010326756 -394.74553 0 1329400 -394.74553 -394.74553 0.012368445 0.014592538 0.038474481 -0.015961684 -394.74553 0 1329500 -394.74553 -394.74553 0.073025161 0.053225192 0.089380581 0.076469709 -394.74553 0 1329600 -394.74553 -394.74553 0.00044454639 0.0005250396 0.0006392556 0.00016934397 -394.74553 0 1329700 -394.74553 -394.74553 -2.0587431e-07 6.0219147e-06 2.9416261e-06 -9.5811637e-06 -394.74553 0 1329800 -394.74553 -394.74553 -5.7546871e-09 -4.7528579e-09 -6.4466868e-09 -6.0645165e-09 -394.74553 0 1329890 -394.74553 -394.74553 8.4166254e-09 1.6245818e-08 3.4785965e-10 8.6561979e-09 -394.74553 0 Loop time of 1.35369 on 1 procs for 1072 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745498458 -394.745528878 -394.745528878 Force two-norm initial, final = 0.0526604 2.22054e-11 Force max component initial, final = 0.0499877 1.955e-11 Final line search alpha, max atom move = 1 1.955e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 87.75 Neigh | 0.0070426 | 0.0070426 | 0.0070426 | 0.0 | 0.52 Comm | 0.037176 | 0.037176 | 0.037176 | 0.0 | 2.75 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.09 Other | | 0.1202 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 12 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 : 1329890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329890 -394.75467 -394.75467 -30.123442 -44.34331 4.3242545 -50.351269 -394.75467 0 1329900 -394.75483 -394.75483 -23.270809 -10.121752 -19.971867 -39.718809 -394.75483 0 1330000 -394.75486 -394.75486 -0.32702421 -0.18422332 -0.59385135 -0.20299797 -394.75486 0 1330100 -394.75486 -394.75486 -0.24907986 -0.37304897 -0.3437943 -0.030396315 -394.75486 0 1330200 -394.75486 -394.75486 -0.15211403 -0.22704996 0.074684471 -0.30397659 -394.75486 0 1330300 -394.75486 -394.75486 0.058480069 0.054987705 0.059231776 0.061220726 -394.75486 0 1330400 -394.75486 -394.75486 -0.00058926495 0.0021085903 0.002100941 -0.0059773262 -394.75486 0 1330500 -394.75486 -394.75486 -0.00046141644 0.0047565921 -0.0056523407 -0.00048850079 -394.75486 0 1330600 -394.75486 -394.75486 0.0002418315 0.00010059559 0.00024136903 0.00038352986 -394.75486 0 1330664 -394.75486 -394.75486 -2.6445714e-06 -4.021819e-05 -6.196701e-07 3.2904146e-05 -394.75486 0 Loop time of 1.01526 on 1 procs for 774 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 = -394.754667642 -394.754864698 -394.754864698 Force two-norm initial, final = 0.0910506 6.26589e-08 Force max component initial, final = 0.0605909 4.83965e-08 Final line search alpha, max atom move = 1 4.83965e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88436 | 0.88436 | 0.88436 | 0.0 | 87.11 Neigh | 0.010678 | 0.010678 | 0.010678 | 0.0 | 1.05 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 2.78 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0019257 | 0.0019257 | 0.0019257 | 0.0 | 0.19 Other | | 0.08993 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330664 -394.77215 -394.77215 -55.821928 -56.764118 16.538662 -127.24033 -394.77215 0 1330700 -394.77265 -394.77265 -39.395229 -25.863243 -41.910711 -50.411735 -394.77265 0 1330800 -394.77268 -394.77268 -1.3341006 -1.2971201 -1.0852794 -1.6199023 -394.77268 0 1330900 -394.77268 -394.77268 0.040345323 0.081027761 -0.1363783 0.17638651 -394.77268 0 1331000 -394.77268 -394.77268 -0.091620842 -0.090171637 -0.059740326 -0.12495056 -394.77268 0 1331100 -394.77268 -394.77268 -0.025084268 0.020704962 -0.22752805 0.13157028 -394.77268 0 1331200 -394.77268 -394.77268 3.2174097e-06 2.2318642e-05 1.1909226e-05 -2.4575639e-05 -394.77268 0 1331300 -394.77268 -394.77268 1.7316274e-07 -5.1602094e-06 3.110987e-06 2.5687106e-06 -394.77268 0 1331400 -394.77268 -394.77268 -1.1720184e-08 1.1868526e-08 -5.9583871e-09 -4.107069e-08 -394.77268 0 1331415 -394.77268 -394.77268 1.9287382e-08 2.1534095e-08 1.7567378e-08 1.8760673e-08 -394.77268 0 Loop time of 0.985948 on 1 procs for 751 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772146142 -394.772684199 -394.772684199 Force two-norm initial, final = 0.180654 4.31972e-11 Force max component initial, final = 0.153104 2.59097e-11 Final line search alpha, max atom move = 1 2.59097e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83965 | 0.83965 | 0.83965 | 0.0 | 85.16 Neigh | 0.031793 | 0.031793 | 0.031793 | 0.0 | 3.22 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 2.84 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.08553 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 55 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 : 1331415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331415 -394.79775 -394.79775 -67.874388 -43.875058 30.011775 -189.75988 -394.79775 0 1331500 -394.79867 -394.79867 4.4976173 3.1572475 1.8890073 8.446597 -394.79867 0 1331600 -394.79868 -394.79868 0.076727666 0.071525632 -0.016112893 0.17477026 -394.79868 0 1331700 -394.79868 -394.79868 0.0022265323 0.0054980798 0.0011717053 9.8117102e-06 -394.79868 0 1331800 -394.79868 -394.79868 0.0021551084 0.0026864285 0.0034957992 0.0002830976 -394.79868 0 1331900 -394.79868 -394.79868 2.0579179e-08 7.3818434e-07 7.7009755e-07 -1.4465444e-06 -394.79868 0 1331998 -394.79868 -394.79868 9.3095479e-09 1.1377615e-08 1.4984318e-08 1.5667098e-09 -394.79868 0 Loop time of 0.698575 on 1 procs for 583 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797754718 -394.798681779 -394.798681779 Force two-norm initial, final = 0.250684 2.47269e-11 Force max component initial, final = 0.228301 1.80231e-11 Final line search alpha, max atom move = 1 1.80231e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 84.97 Neigh | 0.027083 | 0.027083 | 0.027083 | 0.0 | 3.88 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 2.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.08 Other | | 0.05739 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 1331998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331998 -394.83105 -394.83105 -75.559853 -22.687509 38.506557 -242.49861 -394.83105 0 1332000 -394.83111 -394.83111 -34.378406 -46.652867 -51.324868 -5.1574835 -394.83111 0 1332100 -394.83236 -394.83236 -0.95561904 -1.2315956 -1.0113153 -0.62394625 -394.83236 0 1332200 -394.83237 -394.83237 -0.80029293 -1.0371625 -1.0724558 -0.29126052 -394.83237 0 1332300 -394.83237 -394.83237 -0.20204238 -0.32689205 -0.41658084 0.13734576 -394.83237 0 1332400 -394.83237 -394.83237 -0.0061247914 -0.12735655 -0.0072326871 0.11621486 -394.83237 0 1332500 -394.83237 -394.83237 -0.00038205862 -0.00013015149 0.00018335251 -0.0011993769 -394.83237 0 1332600 -394.83237 -394.83237 -4.871441e-06 1.4930684e-05 2.4859945e-06 -3.2031002e-05 -394.83237 0 1332700 -394.83237 -394.83237 -5.9029314e-06 -5.6443793e-06 -6.7394362e-06 -5.3249788e-06 -394.83237 0 1332800 -394.83237 -394.83237 8.9698737e-09 6.8905734e-09 1.9222358e-08 7.9668975e-10 -394.83237 0 1332900 -394.83237 -394.83237 -1.6775184e-09 4.4265438e-10 -7.5985214e-09 2.1233117e-09 -394.83237 0 1332906 -394.83237 -394.83237 -4.3900636e-09 4.3861848e-09 -4.3975679e-09 -1.3158808e-08 -394.83237 0 Loop time of 1.09291 on 1 procs for 908 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.831051959 -394.832368005 -394.832368005 Force two-norm initial, final = 0.31131 1.77527e-11 Force max component initial, final = 0.291701 1.583e-11 Final line search alpha, max atom move = 1 1.583e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93839 | 0.93839 | 0.93839 | 0.0 | 85.86 Neigh | 0.032106 | 0.032106 | 0.032106 | 0.0 | 2.94 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 2.78 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.09101 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332906 -394.87143 -394.87143 -90.19334 -13.199636 38.231534 -295.61192 -394.87143 0 1333000 -394.87321 -394.87321 -1.1232041 -4.5331413 5.2012457 -4.0377167 -394.87321 0 1333100 -394.87322 -394.87322 0.57206577 0.85219033 -0.059745683 0.92375266 -394.87322 0 1333200 -394.87323 -394.87323 0.10377184 0.10518932 0.062104966 0.14402122 -394.87323 0 1333300 -394.87323 -394.87323 0.15455096 0.062132951 0.17280441 0.22871552 -394.87323 0 1333400 -394.87323 -394.87323 0.013400095 -0.0325015 0.10521817 -0.032516388 -394.87323 0 1333500 -394.87323 -394.87323 -0.0041964643 -0.04579214 0.073194274 -0.039991527 -394.87323 0 1333600 -394.87323 -394.87323 0.011344795 0.014146518 -0.019658902 0.039546769 -394.87323 0 1333644 -394.87323 -394.87323 -0.00042530714 0.00084843665 0.0069670507 -0.0090914087 -394.87323 0 Loop time of 0.820198 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871432473 -394.873225256 -394.873225256 Force two-norm initial, final = 0.374524 3.98623e-05 Force max component initial, final = 0.35552 1.09352e-05 Final line search alpha, max atom move = 1 1.09352e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70341 | 0.70341 | 0.70341 | 0.0 | 85.76 Neigh | 0.028296 | 0.028296 | 0.028296 | 0.0 | 3.45 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 2.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.08 Other | | 0.06464 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 60 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 : 1333644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333644 -394.9188 -394.9188 -114.55549 -10.428472 30.83881 -364.07681 -394.9188 0 1333700 -394.92136 -394.92136 -34.179723 -24.707846 -49.688039 -28.143284 -394.92136 0 1333800 -394.92146 -394.92146 -0.0043845046 0.67894503 0.43930273 -1.1314013 -394.92146 0 1333900 -394.92146 -394.92146 -0.055891015 -0.17780864 -0.059642201 0.069777799 -394.92146 0 1334000 -394.92146 -394.92146 -0.0001568734 -0.0019113708 0.0046914037 -0.0032506531 -394.92146 0 1334100 -394.92146 -394.92146 0.0014027447 0.00019667481 0.0022920931 0.0017194661 -394.92146 0 1334200 -394.92146 -394.92146 8.1225277e-06 2.7526318e-05 3.772128e-05 -4.0880015e-05 -394.92146 0 1334300 -394.92146 -394.92146 8.9907861e-08 9.2015585e-08 9.095263e-08 8.6755368e-08 -394.92146 0 1334342 -394.92146 -394.92146 -2.2220102e-08 -2.2182001e-08 -1.4098785e-08 -3.0379521e-08 -394.92146 0 Loop time of 0.807659 on 1 procs for 698 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.918798974 -394.921460239 -394.921460239 Force two-norm initial, final = 0.457011 7.21753e-11 Force max component initial, final = 0.437756 3.65331e-11 Final line search alpha, max atom move = 1 3.65331e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6869 | 0.6869 | 0.6869 | 0.0 | 85.05 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 4.13 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 2.84 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06368 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23856 ave 23856 max 23856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23856 Ave neighs/atom = 205.655 Neighbor list builds = 67 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 : 1334342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334342 -394.97483 -394.97483 -129.87095 19.408307 25.240922 -434.26208 -394.97483 0 1334400 -394.97821 -394.97821 2.5412656 8.720334 2.2974665 -3.3940037 -394.97821 0 1334500 -394.97835 -394.97835 3.2049248 3.5132076 2.870741 3.2308256 -394.97835 0 1334600 -394.97835 -394.97835 0.52980815 -0.27484881 1.3644555 0.49981771 -394.97835 0 1334700 -394.97835 -394.97835 -2.0730137 -1.8735398 -2.1953624 -2.1501389 -394.97835 0 1334800 -394.97835 -394.97835 0.15984735 0.25855538 0.32150304 -0.10051636 -394.97835 0 1334900 -394.97835 -394.97835 0.45992168 0.52276505 0.21156362 0.64543636 -394.97835 0 1335000 -394.97835 -394.97835 0.077253511 0.010155125 0.099702885 0.12190252 -394.97835 0 1335100 -394.97835 -394.97835 -0.019114615 -0.11909725 0.12825215 -0.066498746 -394.97835 0 1335200 -394.97835 -394.97835 -0.00082919662 -0.009094621 0.0045391997 0.0020678314 -394.97835 0 1335300 -394.97835 -394.97835 -0.00044458294 0.00058502577 -0.00087432209 -0.0010444525 -394.97835 0 1335400 -394.97835 -394.97835 -0.00013363333 -0.00013081768 -0.00013495809 -0.00013512422 -394.97835 0 1335500 -394.97835 -394.97835 1.6173477e-08 -2.421066e-08 9.3439813e-08 -2.0708723e-08 -394.97835 0 1335600 -394.97835 -394.97835 4.2717225e-09 2.035622e-08 7.8583895e-09 -1.5399442e-08 -394.97835 0 1335661 -394.97835 -394.97835 4.8863446e-09 5.3557198e-09 3.0502628e-09 6.2530511e-09 -394.97835 0 Loop time of 1.57466 on 1 procs for 1319 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.97483162 -394.978349025 -394.978349025 Force two-norm initial, final = 0.54318 1.31879e-11 Force max component initial, final = 0.521983 7.51782e-12 Final line search alpha, max atom move = 1 7.51782e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.359 | 1.359 | 1.359 | 0.0 | 86.31 Neigh | 0.038346 | 0.038346 | 0.038346 | 0.0 | 2.44 Comm | 0.043935 | 0.043935 | 0.043935 | 0.0 | 2.79 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.08 Other | | 0.1318 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23878 ave 23878 max 23878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23878 Ave neighs/atom = 205.845 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 : 1335661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335661 -395.03595 -395.03595 -40.359031 162.44446 43.762216 -327.28377 -395.03595 0 1335700 -395.03762 -395.03762 52.991093 52.179862 54.897911 51.895507 -395.03762 0 1335800 -395.03773 -395.03773 6.3279801 14.490286 -1.640317 6.1339717 -395.03773 0 1335900 -395.03773 -395.03773 0.030924228 0.088370273 -0.075351699 0.079754111 -395.03773 0 1336000 -395.03773 -395.03773 0.016029032 0.076336361 -0.0085626762 -0.019686588 -395.03773 0 1336100 -395.03773 -395.03773 0.00018342004 0.0001120631 0.00026769203 0.000170505 -395.03773 0 1336200 -395.03773 -395.03773 3.4602239e-07 6.0540618e-07 5.0431998e-07 -7.1658996e-08 -395.03773 0 1336300 -395.03773 -395.03773 -1.3058034e-08 2.2775891e-08 -4.6544314e-08 -1.5405678e-08 -395.03773 0 1336330 -395.03773 -395.03773 -3.9077489e-09 -8.5220397e-09 -7.7637143e-10 -2.4248354e-09 -395.03773 0 Loop time of 0.751574 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035950775 -395.037733011 -395.037733011 Force two-norm initial, final = 0.455677 1.14698e-11 Force max component initial, final = 0.393267 1.02359e-11 Final line search alpha, max atom move = 1 1.02359e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63792 | 0.63792 | 0.63792 | 0.0 | 84.88 Neigh | 0.03131 | 0.03131 | 0.03131 | 0.0 | 4.17 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 2.87 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.09 Other | | 0.05999 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 205.966 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 : 1336330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336330 -395.08885 -395.08885 18.649117 225.2609 49.536212 -218.84976 -395.08885 0 1336400 -395.08964 -395.08964 14.924712 7.0283903 17.253964 20.491781 -395.08964 0 1336500 -395.08965 -395.08965 0.95782112 1.7027439 -0.92718661 2.0979061 -395.08965 0 1336600 -395.08965 -395.08965 0.029406554 -0.0035747799 0.023443756 0.068350685 -395.08965 0 1336700 -395.08965 -395.08965 -0.0039757685 0.014825768 -0.078268166 0.051515093 -395.08965 0 1336800 -395.08965 -395.08965 -0.00016782118 -0.00037308693 -0.00011042102 -1.9955601e-05 -395.08965 0 1336900 -395.08965 -395.08965 -3.9809979e-05 -5.4735686e-05 -4.0933e-05 -2.376125e-05 -395.08965 0 1337000 -395.08965 -395.08965 -1.2275954e-06 -8.8650681e-07 -1.0663418e-06 -1.7299375e-06 -395.08965 0 1337100 -395.08965 -395.08965 -5.3662845e-08 -6.1931048e-08 -5.717303e-08 -4.1884458e-08 -395.08965 0 1337187 -395.08965 -395.08965 5.6758983e-09 1.3049177e-08 1.9921269e-08 -1.5942751e-08 -395.08965 0 Loop time of 0.958617 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088850632 -395.089653007 -395.089653007 Force two-norm initial, final = 0.38885 3.66298e-11 Force max component initial, final = 0.270643 2.39348e-11 Final line search alpha, max atom move = 1 2.39348e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83022 | 0.83022 | 0.83022 | 0.0 | 86.61 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 2.47 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 2.76 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.07721 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 Neighbor list builds = 48 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 : 1337187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337187 -395.13115 -395.13115 -17.857843 106.34095 42.749725 -202.6642 -395.13115 0 1337200 -395.1317 -395.1317 24.425148 30.984159 18.191961 24.099323 -395.1317 0 1337300 -395.13184 -395.13184 -0.11944926 0.20292245 0.33145134 -0.89272156 -395.13184 0 1337400 -395.13184 -395.13184 -0.34468399 -0.49985198 -0.63777814 0.10357814 -395.13184 0 1337500 -395.13184 -395.13184 -0.11718395 -0.15146538 -0.27391336 0.073826882 -395.13184 0 1337600 -395.13184 -395.13184 0.21479186 0.039908491 0.20205006 0.40241702 -395.13184 0 1337700 -395.13184 -395.13184 -0.008501338 -0.011391897 -0.00092058375 -0.013191533 -395.13184 0 1337800 -395.13184 -395.13184 0.0019938787 0.0016613125 0.0019023545 0.002417969 -395.13184 0 1337900 -395.13184 -395.13184 -0.0021695458 -0.0021934301 -0.0019168329 -0.0023983745 -395.13184 0 1338000 -395.13184 -395.13184 2.6118976e-08 4.3551692e-06 -3.1939694e-06 -1.0828428e-06 -395.13184 0 1338100 -395.13184 -395.13184 3.8799468e-09 3.91864e-09 4.1148944e-09 3.6063059e-09 -395.13184 0 1338172 -395.13184 -395.13184 2.3212242e-09 2.8167941e-09 2.1540507e-09 1.9928277e-09 -395.13184 0 Loop time of 1.12152 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131152575 -395.131841875 -395.131841875 Force two-norm initial, final = 0.287419 5.06037e-12 Force max component initial, final = 0.243491 3.38336e-12 Final line search alpha, max atom move = 1 3.38336e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96899 | 0.96899 | 0.96899 | 0.0 | 86.40 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 2.59 Comm | 0.031257 | 0.031257 | 0.031257 | 0.0 | 2.79 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.08 Other | | 0.09111 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 58 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 : 1338172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338172 -395.16627 -395.16627 -53.557247 -14.886883 43.997694 -189.78255 -395.16627 0 1338200 -395.16681 -395.16681 -30.3398 -7.4803035 -62.216941 -21.322155 -395.16681 0 1338300 -395.16687 -395.16687 0.12934132 0.40773909 0.030510503 -0.050225642 -395.16687 0 1338400 -395.16687 -395.16687 -0.18805194 0.048390582 -0.17813055 -0.43441585 -395.16687 0 1338500 -395.16687 -395.16687 0.019153242 0.10899709 -0.077930543 0.02639318 -395.16687 0 1338600 -395.16687 -395.16687 -0.00058038168 -0.00050959275 0.00050545369 -0.001737006 -395.16687 0 1338700 -395.16687 -395.16687 0.0007185795 0.00069730838 0.00078868512 0.000669745 -395.16687 0 1338800 -395.16687 -395.16687 -6.8266321e-08 -3.8793668e-07 -6.679448e-07 8.5108252e-07 -395.16687 0 1338885 -395.16687 -395.16687 -3.4927875e-09 -2.7804256e-08 2.6877515e-09 1.4638142e-08 -395.16687 0 Loop time of 0.852296 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166271357 -395.166867093 -395.166867093 Force two-norm initial, final = 0.242122 3.8498e-11 Force max component initial, final = 0.227998 3.33981e-11 Final line search alpha, max atom move = 1 3.33981e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72905 | 0.72905 | 0.72905 | 0.0 | 85.54 Neigh | 0.027734 | 0.027734 | 0.027734 | 0.0 | 3.25 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 2.85 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.08 Other | | 0.07032 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24024 ave 24024 max 24024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24024 Ave neighs/atom = 207.103 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338885 -395.19622 -395.19622 -71.014333 -110.24454 47.570633 -150.36909 -395.19622 0 1338900 -395.19645 -395.19645 -23.474979 -30.170428 8.9370516 -49.191561 -395.19645 0 1339000 -395.19655 -395.19655 1.1773934 3.0577901 0.16976978 0.30462032 -395.19655 0 1339100 -395.19655 -395.19655 -0.013253893 0.038419079 -0.16974539 0.091564627 -395.19655 0 1339200 -395.19655 -395.19655 -0.071083114 -0.084002556 -0.068384887 -0.0608619 -395.19655 0 1339246 -395.19655 -395.19655 -0.087417007 -0.10326439 -0.070876458 -0.088110179 -395.19655 0 Loop time of 0.461881 on 1 procs for 361 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.19621764 -395.196550761 -395.196550761 Force two-norm initial, final = 0.235042 0.000184101 Force max component initial, final = 0.180626 0.00012404 Final line search alpha, max atom move = 1 0.00012404 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38046 | 0.38046 | 0.38046 | 0.0 | 82.37 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 6.57 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 2.98 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.07 Other | | 0.03687 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 60 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 : 1339246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339246 -395.21872 -395.21872 -75.064576 -190.37711 50.921254 -85.737866 -395.21872 0 1339300 -395.21881 -395.21881 0.83301199 1.2923284 -2.3566781 3.5633857 -395.21881 0 1339400 -395.21881 -395.21881 0.65559885 0.24409883 0.50572828 1.2169695 -395.21881 0 1339500 -395.21881 -395.21881 0.46300997 -0.19942096 0.80478892 0.78366196 -395.21881 0 1339600 -395.21882 -395.21882 -1.7575787 0.76100902 -0.70556675 -5.3281785 -395.21882 0 1339700 -395.21882 -395.21882 -0.036806431 -0.038739657 -0.035189739 -0.036489898 -395.21882 0 1339800 -395.21882 -395.21882 6.091196e-07 -6.9398175e-06 -6.4447682e-06 1.5211945e-05 -395.21882 0 1339900 -395.21882 -395.21882 -1.6641892e-08 -2.5927656e-07 -2.9345203e-07 5.0280291e-07 -395.21882 0 1340000 -395.21882 -395.21882 1.9919546e-08 -7.8132411e-08 -3.4964808e-09 1.4138753e-07 -395.21882 0 1340075 -395.21882 -395.21882 3.5767468e-09 4.4293032e-09 -3.1218866e-10 6.6131258e-09 -395.21882 0 Loop time of 1.03286 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218718229 -395.218815445 -395.218815445 Force two-norm initial, final = 0.258731 9.63175e-12 Force max component initial, final = 0.228655 7.9423e-12 Final line search alpha, max atom move = 1 7.9423e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90381 | 0.90381 | 0.90381 | 0.0 | 87.51 Neigh | 0.0093582 | 0.0093582 | 0.0093582 | 0.0 | 0.91 Comm | 0.028797 | 0.028797 | 0.028797 | 0.0 | 2.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.09 Other | | 0.08981 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1340075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340075 -395.22878 -395.22878 -55.576433 -221.43383 58.616426 -3.9118952 -395.22878 0 1340100 -395.22886 -395.22886 -0.354905 -0.34797055 -0.54287463 -0.1738698 -395.22886 0 1340200 -395.22887 -395.22887 -0.46568432 -0.84832826 -0.47386224 -0.074862446 -395.22887 0 1340300 -395.22887 -395.22887 -0.39654446 -0.49004468 -0.79687398 0.097285279 -395.22887 0 1340400 -395.22887 -395.22887 -0.29946961 -0.58363878 0.10792556 -0.42269561 -395.22887 0 1340500 -395.22887 -395.22887 0.0012193585 -0.0082294395 0.018817823 -0.0069303079 -395.22887 0 1340600 -395.22887 -395.22887 0.017123213 0.024602425 0.020825222 0.0059419915 -395.22887 0 1340700 -395.22887 -395.22887 -0.00027406264 0.0046433336 -0.0042425473 -0.0012229742 -395.22887 0 1340747 -395.22887 -395.22887 0.00012443884 0.00017000104 -0.00023439569 0.00043771115 -395.22887 0 Loop time of 0.744406 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228783445 -395.228866107 -395.228866107 Force two-norm initial, final = 0.275887 7.76008e-07 Force max component initial, final = 0.265928 5.25601e-07 Final line search alpha, max atom move = 1 5.25601e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65535 | 0.65535 | 0.65535 | 0.0 | 88.04 Neigh | 0.0075631 | 0.0075631 | 0.0075631 | 0.0 | 1.02 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 2.70 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.08 Other | | 0.0606 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340747 -395.22203 -395.22203 8.1161616 -132.39292 61.727082 95.014317 -395.22203 0 1340800 -395.22231 -395.22231 -1.6790485 0.67822299 -1.5173931 -4.1979755 -395.22231 0 1340900 -395.22231 -395.22231 -0.29455279 -0.89855581 -0.38339113 0.39828857 -395.22231 0 1341000 -395.22231 -395.22231 -0.29191164 -0.06389455 -0.65098748 -0.16085289 -395.22231 0 1341100 -395.22231 -395.22231 0.25401381 0.13431028 0.74358418 -0.11585302 -395.22231 0 1341200 -395.22231 -395.22231 0.069254212 0.21286747 -0.017640783 0.012535953 -395.22231 0 1341300 -395.22231 -395.22231 0.047399347 -0.035984544 -0.020960776 0.19914336 -395.22231 0 1341400 -395.22231 -395.22231 -0.0071264602 -0.00067076246 -0.0091604263 -0.011548192 -395.22231 0 1341500 -395.22231 -395.22231 0.00095796672 0.0031171041 -0.0015052101 0.0012620062 -395.22231 0 1341600 -395.22231 -395.22231 4.9222538e-05 4.6656841e-05 2.733966e-05 7.3671114e-05 -395.22231 0 1341700 -395.22231 -395.22231 6.5154455e-08 4.051584e-07 -1.8895025e-07 -2.0744785e-08 -395.22231 0 1341800 -395.22231 -395.22231 -1.2344636e-09 -2.7851592e-09 4.564795e-10 -1.3747111e-09 -395.22231 0 1341900 -395.22231 -395.22231 2.4203878e-09 4.5410326e-09 -1.5011731e-10 2.8702481e-09 -395.22231 0 1341937 -395.22231 -395.22231 -2.6665091e-10 -5.3570874e-10 -5.7168627e-10 3.0744229e-10 -395.22231 0 Loop time of 1.35713 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.22202808 -395.222314899 -395.222314899 Force two-norm initial, final = 0.215679 1.4125e-12 Force max component initial, final = 0.158985 6.86432e-13 Final line search alpha, max atom move = 1 6.86432e-13 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 87.75 Neigh | 0.013179 | 0.013179 | 0.013179 | 0.0 | 0.97 Comm | 0.037128 | 0.037128 | 0.037128 | 0.0 | 2.74 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.09 Other | | 0.1144 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341937 -395.19823 -395.19823 55.625286 -38.067831 35.308822 169.63487 -395.19823 0 1342000 -395.19878 -395.19878 2.1459568 0.27882452 2.6534003 3.5056454 -395.19878 0 1342100 -395.19878 -395.19878 2.2596724 0.84982851 1.3241392 4.6050493 -395.19878 0 1342200 -395.19878 -395.19878 0.59275488 1.0727151 0.55762958 0.14791992 -395.19878 0 1342300 -395.19878 -395.19878 -0.070584287 0.033178769 -0.090025193 -0.15490644 -395.19878 0 1342400 -395.19878 -395.19878 9.7150727e-05 0.00061395489 0.00026808394 -0.00059058665 -395.19878 0 1342500 -395.19878 -395.19878 2.6371111e-05 3.0415635e-05 2.5440183e-05 2.3257513e-05 -395.19878 0 1342600 -395.19878 -395.19878 4.7808857e-08 5.5114509e-08 4.5077361e-08 4.3234701e-08 -395.19878 0 1342700 -395.19878 -395.19878 -2.6947313e-08 -2.7976825e-08 -2.1045417e-08 -3.1819698e-08 -395.19878 0 1342800 -395.19878 -395.19878 -3.2653695e-09 3.6906485e-10 1.1831582e-08 -2.1996756e-08 -395.19878 0 1342900 -395.19878 -395.19878 2.3674625e-09 4.7651911e-09 -1.3439096e-09 3.681106e-09 -395.19878 0 1342958 -395.19878 -395.19878 -7.0745102e-09 -6.9045781e-09 -7.1451968e-09 -7.1737557e-09 -395.19878 0 Loop time of 1.2115 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198233292 -395.198782287 -395.198782287 Force two-norm initial, final = 0.225243 1.47622e-11 Force max component initial, final = 0.203711 8.61411e-12 Final line search alpha, max atom move = 1 8.61411e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0525 | 1.0525 | 1.0525 | 0.0 | 86.87 Neigh | 0.021656 | 0.021656 | 0.021656 | 0.0 | 1.79 Comm | 0.033531 | 0.033531 | 0.033531 | 0.0 | 2.77 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.09 Other | | 0.1026 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 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 : 1342958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342958 -395.16049 -395.16049 79.955367 5.1660211 -6.5638449 241.26393 -395.16049 0 1343000 -395.16141 -395.16141 -8.5513316 -27.796075 4.0509903 -1.9089104 -395.16141 0 1343100 -395.16146 -395.16146 -1.4147139 -1.9668959 -2.468191 0.19094515 -395.16146 0 1343200 -395.16146 -395.16146 0.098854788 0.018590771 0.18131288 0.096660712 -395.16146 0 1343300 -395.16146 -395.16146 0.13981616 0.32935368 -0.12191543 0.21201022 -395.16146 0 1343400 -395.16146 -395.16146 0.030274354 -0.092387614 0.05447291 0.12873777 -395.16146 0 1343500 -395.16146 -395.16146 0.061509232 0.043101071 0.13101872 0.010407902 -395.16146 0 1343600 -395.16146 -395.16146 -0.077544467 0.065107073 -0.12272003 -0.17502045 -395.16146 0 1343700 -395.16146 -395.16146 0.0040558732 0.0022224133 0.0083173056 0.0016279008 -395.16146 0 1343800 -395.16146 -395.16146 0.0046173347 0.0017889058 0.005969655 0.0060934433 -395.16146 0 1343900 -395.16146 -395.16146 8.7965617e-07 -2.8949445e-06 2.1666332e-06 3.3672797e-06 -395.16146 0 1343922 -395.16146 -395.16146 -6.6338184e-07 -4.0068713e-06 4.3303223e-07 1.5836936e-06 -395.16146 0 Loop time of 1.14536 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160485662 -395.161460691 -395.161460691 Force two-norm initial, final = 0.304329 2.31865e-08 Force max component initial, final = 0.28975 4.81298e-09 Final line search alpha, max atom move = 1 4.81298e-09 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97141 | 0.97141 | 0.97141 | 0.0 | 84.81 Neigh | 0.047882 | 0.047882 | 0.047882 | 0.0 | 4.18 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 2.84 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.08 Other | | 0.09241 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343922 -395.11576 -395.11576 118.70622 66.960178 -44.519408 333.67788 -395.11576 0 1344000 -395.11749 -395.11749 2.1383871 3.1915276 2.1238277 1.0998059 -395.11749 0 1344100 -395.11751 -395.11751 0.095333805 -0.49298637 0.79608953 -0.017101748 -395.11751 0 1344200 -395.11751 -395.11751 0.13711848 0.092318714 0.39372485 -0.07468814 -395.11751 0 1344300 -395.11751 -395.11751 0.023769067 0.67475648 -0.23199906 -0.37145022 -395.11751 0 1344400 -395.11751 -395.11751 0.0063081195 0.007507908 0.0034082136 0.008008237 -395.11751 0 1344500 -395.11751 -395.11751 0.0043681026 -0.0053432327 0.0087493662 0.0096981744 -395.11751 0 1344600 -395.11751 -395.11751 8.8393602e-05 5.9481599e-06 -2.535135e-05 0.000284584 -395.11751 0 1344700 -395.11751 -395.11751 8.6329487e-08 9.3424507e-08 7.0183807e-08 9.5380146e-08 -395.11751 0 1344800 -395.11751 -395.11751 -2.0612301e-09 -4.9939073e-09 -3.504464e-10 -8.3933652e-10 -395.11751 0 1344842 -395.11751 -395.11751 -2.414587e-09 6.3886873e-09 -4.3870996e-09 -9.2453487e-09 -395.11751 0 Loop time of 1.10048 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115760418 -395.11751333 -395.11751333 Force two-norm initial, final = 0.428844 1.55258e-11 Force max component initial, final = 0.400783 1.11031e-11 Final line search alpha, max atom move = 1 1.11031e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94797 | 0.94797 | 0.94797 | 0.0 | 86.14 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 2.57 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 2.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.08 Other | | 0.09215 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 58 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 : 1344842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344842 -395.07108 -395.07108 95.033608 68.175694 -76.779001 293.70413 -395.07108 0 1344900 -395.07229 -395.07229 4.2492044 17.579811 18.204981 -23.037179 -395.07229 0 1345000 -395.07232 -395.07232 -0.17870071 -1.5040996 0.66681382 0.30118369 -395.07232 0 1345100 -395.07232 -395.07232 0.42792144 0.66509014 1.0446394 -0.42596517 -395.07232 0 1345200 -395.07232 -395.07232 -0.0025144028 -0.037196978 0.0091068022 0.020546968 -395.07232 0 1345300 -395.07232 -395.07232 -0.00023092454 -0.00011657128 -0.00038954592 -0.00018665643 -395.07232 0 1345327 -395.07232 -395.07232 0.00021212549 0.00074534323 0.00096910172 -0.0010780685 -395.07232 0 Loop time of 0.571931 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071082161 -395.072323766 -395.072323766 Force two-norm initial, final = 0.386665 2.15627e-06 Force max component initial, final = 0.352835 1.29493e-06 Final line search alpha, max atom move = 1 1.29493e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47633 | 0.47633 | 0.47633 | 0.0 | 83.29 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 5.80 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 2.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.08 Other | | 0.04505 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345327 -395.02585 -395.02585 52.399627 36.242419 -93.02723 213.98369 -395.02585 0 1345400 -395.02644 -395.02644 -6.5413959 -6.2304327 -6.0569739 -7.3367812 -395.02644 0 1345500 -395.02644 -395.02644 -0.071408315 -0.35326916 0.23622645 -0.09718224 -395.02644 0 1345600 -395.02644 -395.02644 0.057296598 0.27346518 0.10925423 -0.21082961 -395.02644 0 1345700 -395.02644 -395.02644 -0.18444919 0.033527138 -0.16422708 -0.42264762 -395.02644 0 1345775 -395.02644 -395.02644 -0.0030520105 -0.0037411712 -0.0017885268 -0.0036263335 -395.02644 0 Loop time of 0.499436 on 1 procs for 448 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025845131 -395.026438974 -395.026438974 Force two-norm initial, final = 0.291268 7.14622e-06 Force max component initial, final = 0.257101 4.49516e-06 Final line search alpha, max atom move = 1 4.49516e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42821 | 0.42821 | 0.42821 | 0.0 | 85.74 Neigh | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.18 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.85 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.09 Other | | 0.04056 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 34 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 : 1345775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345775 -394.98219 -394.98219 40.237607 22.370407 -84.688696 183.03111 -394.98219 0 1345800 -394.98253 -394.98253 -5.593396 -4.6726318 -4.0981385 -8.0094177 -394.98253 0 1345900 -394.98257 -394.98257 -5.6530075 -8.3704491 -3.2554774 -5.3330961 -394.98257 0 1346000 -394.98257 -394.98257 -0.0089096911 -0.054731271 -0.021664317 0.049666515 -394.98257 0 1346100 -394.98257 -394.98257 -0.017186758 -0.013767935 -0.052081583 0.014289245 -394.98257 0 1346200 -394.98257 -394.98257 -0.00010850571 -4.1798298e-05 -3.2572307e-05 -0.00025114653 -394.98257 0 1346300 -394.98257 -394.98257 -1.2050712e-05 -9.4604895e-06 -1.43582e-05 -1.2333447e-05 -394.98257 0 1346400 -394.98257 -394.98257 -2.591741e-07 -2.5746076e-07 -3.1695485e-07 -2.0310669e-07 -394.98257 0 1346500 -394.98257 -394.98257 -2.1604779e-09 -5.3190715e-09 -4.9297367e-10 -6.6938862e-10 -394.98257 0 1346507 -394.98257 -394.98257 2.787982e-09 1.1896722e-09 4.5838479e-09 2.5904258e-09 -394.98257 0 Loop time of 0.861297 on 1 procs for 732 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982190368 -394.982567759 -394.982567759 Force two-norm initial, final = 0.248609 1.02908e-11 Force max component initial, final = 0.21993 5.50928e-12 Final line search alpha, max atom move = 1 5.50928e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73875 | 0.73875 | 0.73875 | 0.0 | 85.77 Neigh | 0.025107 | 0.025107 | 0.025107 | 0.0 | 2.91 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 2.83 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.09 Other | | 0.07214 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 48 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 : 1346507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346507 -394.94489 -394.94489 49.406849 21.111867 -51.706705 178.81538 -394.94489 0 1346600 -394.94518 -394.94518 -0.88099875 2.3687837 -4.8088824 -0.20289758 -394.94518 0 1346700 -394.94519 -394.94519 -0.011589111 -0.019437021 0.010367421 -0.025697733 -394.94519 0 1346800 -394.94519 -394.94519 0.068658892 0.057135113 0.10688312 0.041958443 -394.94519 0 1346900 -394.94519 -394.94519 -3.6464853e-05 -0.005085315 0.0041642262 0.00081169426 -394.94519 0 1347000 -394.94519 -394.94519 -2.0282673e-07 5.7745681e-07 4.0267851e-07 -1.5886155e-06 -394.94519 0 1347100 -394.94519 -394.94519 -5.8617483e-08 -4.5010271e-08 -5.3538383e-08 -7.7303794e-08 -394.94519 0 1347200 -394.94519 -394.94519 8.774291e-09 5.9449034e-09 5.3570425e-09 1.5020927e-08 -394.94519 0 1347208 -394.94519 -394.94519 1.5436996e-09 3.0637526e-09 2.2369342e-09 -6.6958804e-10 -394.94519 0 Loop time of 0.827618 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944889508 -394.945188736 -394.945188736 Force two-norm initial, final = 0.228399 5.76852e-12 Force max component initial, final = 0.214879 3.68188e-12 Final line search alpha, max atom move = 1 3.68188e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69823 | 0.69823 | 0.69823 | 0.0 | 84.37 Neigh | 0.036986 | 0.036986 | 0.036986 | 0.0 | 4.47 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 2.90 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.09 Other | | 0.06751 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347208 -394.91851 -394.91851 62.933867 26.752394 -13.685114 175.73432 -394.91851 0 1347300 -394.91873 -394.91873 1.3499183 1.4014777 1.4099961 1.2382812 -394.91873 0 1347400 -394.91874 -394.91874 -0.95640112 -1.6790783 -1.7814431 0.59131802 -394.91874 0 1347500 -394.91874 -394.91874 -0.0095410398 0.018417794 0.030356199 -0.077397112 -394.91874 0 1347600 -394.91874 -394.91874 -0.018801385 -0.05250237 0.064350075 -0.06825186 -394.91874 0 1347700 -394.91874 -394.91874 -0.0037979499 -0.038449888 0.0094750173 0.017581021 -394.91874 0 1347800 -394.91874 -394.91874 -0.0017727442 0.034794121 -0.014224504 -0.025887849 -394.91874 0 1347900 -394.91874 -394.91874 -0.0034193152 0.0024031137 -0.0102047 -0.002456359 -394.91874 0 1348000 -394.91874 -394.91874 3.2820968e-06 -2.8614443e-07 6.6926168e-06 3.4398181e-06 -394.91874 0 1348100 -394.91874 -394.91874 -1.1402941e-07 -7.1334884e-08 -1.1020492e-07 -1.6054843e-07 -394.91874 0 1348200 -394.91874 -394.91874 1.8731641e-08 3.5831736e-09 2.7387065e-08 2.5224686e-08 -394.91874 0 1348261 -394.91874 -394.91874 -1.3151681e-09 -3.0049648e-10 -4.8643227e-09 1.2193148e-09 -394.91874 0 Loop time of 1.23379 on 1 procs for 1053 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 = -394.91850939 -394.918741444 -394.918741444 Force two-norm initial, final = 0.216216 6.28084e-12 Force max component initial, final = 0.211196 5.84708e-12 Final line search alpha, max atom move = 1 5.84708e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 86.63 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 1.91 Comm | 0.034526 | 0.034526 | 0.034526 | 0.0 | 2.80 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.09 Other | | 0.1056 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 1348261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348261 -394.90595 -394.90595 69.035966 28.006421 21.113351 157.98813 -394.90595 0 1348300 -394.90608 -394.90608 -0.050861124 9.3200277 -3.2547836 -6.2178276 -394.90608 0 1348400 -394.9061 -394.9061 -0.47924464 -0.64684585 -0.2866656 -0.50422246 -394.9061 0 1348500 -394.9061 -394.9061 -0.20328949 -0.45977067 0.02915911 -0.17925689 -394.9061 0 1348600 -394.9061 -394.9061 0.37713283 0.50819062 0.46322825 0.15997961 -394.9061 0 1348700 -394.9061 -394.9061 -0.011173639 -0.018722035 0.0020549424 -0.016853824 -394.9061 0 1348800 -394.9061 -394.9061 0.0004263375 -0.0004342832 0.00076530288 0.00094799283 -394.9061 0 1348900 -394.9061 -394.9061 -2.9119452e-06 -3.8643146e-07 -4.1186734e-06 -4.2307308e-06 -394.9061 0 1348961 -394.9061 -394.9061 -1.4574105e-07 4.0091162e-07 -6.0318601e-07 -2.3494876e-07 -394.9061 0 Loop time of 0.795507 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905952458 -394.90609834 -394.90609834 Force two-norm initial, final = 0.195453 9.18063e-10 Force max component initial, final = 0.189889 7.25097e-10 Final line search alpha, max atom move = 1 7.25097e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68633 | 0.68633 | 0.68633 | 0.0 | 86.28 Neigh | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.41 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.09 Other | | 0.06643 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24001 ave 24001 max 24001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24001 Ave neighs/atom = 206.905 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 : 1348961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348961 -394.9077 -394.9077 61.164781 13.852799 53.730979 115.91056 -394.9077 0 1349000 -394.90776 -394.90776 1.2783538 1.2079837 2.0366404 0.59043737 -394.90776 0 1349100 -394.90777 -394.90777 -0.090512531 -0.18993945 -0.1052903 0.023692152 -394.90777 0 1349200 -394.90777 -394.90777 -0.22488541 -0.25069059 -0.26614416 -0.15782149 -394.90777 0 1349300 -394.90777 -394.90777 -0.2563766 -0.42217636 -0.32547056 -0.021482875 -394.90777 0 1349400 -394.90777 -394.90777 -0.037595254 -0.027779585 -0.053158271 -0.031847905 -394.90777 0 1349500 -394.90777 -394.90777 -0.00072206904 -0.00019997525 -0.0023594124 0.00039318053 -394.90777 0 1349600 -394.90777 -394.90777 -9.4691231e-07 -6.0155774e-06 -4.6705711e-06 7.8454116e-06 -394.90777 0 1349700 -394.90777 -394.90777 -2.4269582e-08 -5.3736364e-08 -1.4719988e-08 -4.3523936e-09 -394.90777 0 1349704 -394.90777 -394.90777 -5.2740832e-07 -1.0449091e-06 -7.0984401e-07 1.7252818e-07 -394.90777 0 Loop time of 0.859774 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907700101 -394.907772348 -394.907772348 Force two-norm initial, final = 0.15541 1.60422e-09 Force max component initial, final = 0.139331 1.2562e-09 Final line search alpha, max atom move = 1 1.2562e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 86.86 Neigh | 0.014557 | 0.014557 | 0.014557 | 0.0 | 1.69 Comm | 0.024053 | 0.024053 | 0.024053 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.09 Other | | 0.07347 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349704 -394.92184 -394.92184 43.504403 -12.246901 85.425604 57.334505 -394.92184 0 1349800 -394.92191 -394.92191 -0.76806356 -0.60003435 -1.1816614 -0.52249493 -394.92191 0 1349900 -394.92191 -394.92191 -0.51799383 -0.49978229 -0.37513232 -0.67906686 -394.92191 0 1350000 -394.92191 -394.92191 -0.26490032 -0.21363529 -0.57952071 -0.0015449711 -394.92191 0 1350100 -394.92191 -394.92191 -0.0082072446 0.032322783 -0.042677832 -0.014266685 -394.92191 0 1350162 -394.92191 -394.92191 0.099244471 0.10283293 0.039253479 0.15564701 -394.92191 0 Loop time of 0.543857 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921843257 -394.921912912 -394.921912912 Force two-norm initial, final = 0.127401 0.000235556 Force max component initial, final = 0.102695 0.000187113 Final line search alpha, max atom move = 1 0.000187113 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47302 | 0.47302 | 0.47302 | 0.0 | 86.97 Neigh | 0.0077128 | 0.0077128 | 0.0077128 | 0.0 | 1.42 Comm | 0.015148 | 0.015148 | 0.015148 | 0.0 | 2.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04734 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350162 -394.94491 -394.94491 22.622679 -37.970671 111.1549 -5.3161925 -394.94491 0 1350200 -394.94506 -394.94506 0.67919598 0.78294271 0.60090122 0.653744 -394.94506 0 1350300 -394.94507 -394.94507 0.55745506 0.20427573 0.69108907 0.77700036 -394.94507 0 1350400 -394.94507 -394.94507 0.29971005 -0.037376194 0.36326239 0.57324395 -394.94507 0 1350500 -394.94507 -394.94507 0.43851664 0.77646665 0.21762941 0.32145386 -394.94507 0 1350600 -394.94507 -394.94507 -0.14408616 -0.28590303 0.37022776 -0.51658321 -394.94507 0 1350700 -394.94507 -394.94507 0.036054504 0.10184303 -0.075450475 0.081770959 -394.94507 0 1350800 -394.94507 -394.94507 0.049589688 -0.0064439226 0.0038179258 0.15139506 -394.94507 0 1350900 -394.94507 -394.94507 -0.002058033 -0.0074634332 -0.045593449 0.046882783 -394.94507 0 1351000 -394.94507 -394.94507 -3.1317324e-05 -5.275025e-05 -9.4578237e-05 5.3376516e-05 -394.94507 0 1351100 -394.94507 -394.94507 -5.2216025e-06 -2.3657325e-05 4.4103396e-06 3.5821782e-06 -394.94507 0 1351200 -394.94507 -394.94507 -1.3561881e-09 -3.0413696e-09 2.4637055e-09 -3.4909001e-09 -394.94507 0 1351272 -394.94507 -394.94507 2.8062195e-09 -7.5498187e-10 5.2363438e-09 3.9372967e-09 -394.94507 0 Loop time of 1.30236 on 1 procs for 1110 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944910498 -394.945066675 -394.945066675 Force two-norm initial, final = 0.146789 1.10239e-11 Force max component initial, final = 0.133631 6.29421e-12 Final line search alpha, max atom move = 1 6.29421e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 87.56 Neigh | 0.0062077 | 0.0062077 | 0.0062077 | 0.0 | 0.48 Comm | 0.046561 | 0.046561 | 0.046561 | 0.0 | 3.58 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.08 Other | | 0.1079 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 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 : 1351272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351272 -394.97314 -394.97314 -8.4825926 -58.348827 113.67002 -80.768967 -394.97314 0 1351300 -394.9735 -394.9735 -17.816932 -21.301618 -20.428035 -11.721144 -394.9735 0 1351400 -394.97353 -394.97353 1.0112846 1.4305776 0.77008863 0.83318759 -394.97353 0 1351500 -394.97353 -394.97353 0.13055308 0.13673234 0.085198778 0.16972812 -394.97353 0 1351600 -394.97353 -394.97353 -0.24577105 -0.21490513 -0.26893406 -0.25347396 -394.97353 0 1351700 -394.97353 -394.97353 -9.0940619e-05 0.0019599085 -0.00022503669 -0.0020076937 -394.97353 0 1351800 -394.97353 -394.97353 -8.1273666e-08 -2.5552177e-07 -4.9577789e-08 6.1278558e-08 -394.97353 0 1351897 -394.97353 -394.97353 2.5660116e-09 5.0813473e-09 2.8752408e-09 -2.5855319e-10 -394.97353 0 Loop time of 0.738281 on 1 procs for 625 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.973143086 -394.97352941 -394.97352941 Force two-norm initial, final = 0.190264 2.33377e-11 Force max component initial, final = 0.136656 6.10924e-12 Final line search alpha, max atom move = 1 6.10924e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62779 | 0.62779 | 0.62779 | 0.0 | 85.03 Neigh | 0.026296 | 0.026296 | 0.026296 | 0.0 | 3.56 Comm | 0.022082 | 0.022082 | 0.022082 | 0.0 | 2.99 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.06128 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 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 : 1351897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351897 -395.00404 -395.00404 -58.950495 -80.981248 89.759928 -185.63016 -395.00404 0 1351900 -395.00411 -395.00411 35.053589 59.098543 -71.595953 117.65818 -395.00411 0 1352000 -395.00508 -395.00508 17.438706 2.4483073 13.472754 36.395055 -395.00508 0 1352100 -395.00508 -395.00508 0.052391524 -0.083387847 0.031319278 0.20924314 -395.00508 0 1352200 -395.00508 -395.00508 0.13533897 0.22550174 0.27601086 -0.095495686 -395.00508 0 1352300 -395.00508 -395.00508 0.044147475 0.12628545 -0.12423571 0.13039268 -395.00508 0 1352400 -395.00508 -395.00508 0.0033080149 0.0025327413 0.0039886308 0.0034026725 -395.00508 0 1352500 -395.00508 -395.00508 -0.00014821615 0.00012469952 -0.00073897018 0.00016962222 -395.00508 0 1352600 -395.00508 -395.00508 4.7110469e-06 -8.6955981e-05 0.00014608577 -4.4996646e-05 -395.00508 0 1352700 -395.00508 -395.00508 5.6301797e-08 6.9272662e-08 5.6387125e-08 4.3245605e-08 -395.00508 0 1352800 -395.00508 -395.00508 -3.8463596e-08 -2.4399879e-08 -4.2442252e-08 -4.8548658e-08 -395.00508 0 1352817 -395.00508 -395.00508 -4.7774008e-09 -6.4133626e-09 -2.9260155e-09 -4.9928243e-09 -395.00508 0 Loop time of 1.31246 on 1 procs for 920 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.004037367 -395.00508284 -395.00508284 Force two-norm initial, final = 0.278988 1.15559e-11 Force max component initial, final = 0.223154 7.70929e-12 Final line search alpha, max atom move = 1 7.70929e-12 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 87.45 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 1.78 Comm | 0.050842 | 0.050842 | 0.050842 | 0.0 | 3.87 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.07 Other | | 0.08936 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 205.966 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 : 1352817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352817 -395.03811 -395.03811 -115.05726 -92.601323 44.212786 -296.78324 -395.03811 0 1352900 -395.04005 -395.04005 -3.017592 -2.2371653 -3.6807425 -3.1348682 -395.04005 0 1353000 -395.04009 -395.04009 -15.782244 -15.880939 -16.838466 -14.627327 -395.04009 0 1353100 -395.04009 -395.04009 0.066986963 0.04668265 0.1308463 0.023431939 -395.04009 0 1353200 -395.04009 -395.04009 -0.066721606 -0.2655712 -0.15681031 0.22221668 -395.04009 0 1353300 -395.04009 -395.04009 0.0055310381 0.024020371 0.0030962385 -0.010523495 -395.04009 0 1353400 -395.04009 -395.04009 0.13450702 0.15535146 0.18366061 0.064508997 -395.04009 0 1353470 -395.04009 -395.04009 0.0095237137 0.021020025 0.010866107 -0.0033149911 -395.04009 0 Loop time of 0.753052 on 1 procs for 653 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.03811259 -395.040091985 -395.040091985 Force two-norm initial, final = 0.393747 5.22134e-05 Force max component initial, final = 0.356715 2.52592e-05 Final line search alpha, max atom move = 1 2.52592e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63486 | 0.63486 | 0.63486 | 0.0 | 84.30 Neigh | 0.032786 | 0.032786 | 0.032786 | 0.0 | 4.35 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.92 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.06269 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 69 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 : 1353470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353470 -395.07299 -395.07299 -93.657472 -24.045271 -5.8316738 -251.09547 -395.07299 0 1353500 -395.07407 -395.07407 0.13087688 -7.9372088 5.5877884 2.7420511 -395.07407 0 1353600 -395.07417 -395.07417 0.012663853 -0.32062975 -1.5548169 1.9134383 -395.07417 0 1353700 -395.07418 -395.07418 -0.1657904 -0.46330651 0.10593579 -0.14000047 -395.07418 0 1353800 -395.07418 -395.07418 -0.14432145 -0.40133647 0.0054276308 -0.037055519 -395.07418 0 1353900 -395.07418 -395.07418 -0.00069322256 0.0023354454 -0.0012148973 -0.0032002158 -395.07418 0 1354000 -395.07418 -395.07418 -0.00036081199 0.00013301291 -9.510556e-05 -0.0011203433 -395.07418 0 1354100 -395.07418 -395.07418 -0.00010652798 -0.00011574483 -2.4125907e-05 -0.00017971319 -395.07418 0 1354200 -395.07418 -395.07418 7.3827215e-08 2.6435306e-06 -2.3434403e-06 -7.8608647e-08 -395.07418 0 1354300 -395.07418 -395.07418 7.8503661e-08 4.810618e-09 1.0293351e-07 1.2776686e-07 -395.07418 0 1354400 -395.07418 -395.07418 5.4667077e-09 6.2114529e-09 2.6345252e-09 7.554145e-09 -395.07418 0 1354500 -395.07418 -395.07418 5.3354872e-09 9.6759453e-09 1.1844928e-09 5.1460234e-09 -395.07418 0 1354517 -395.07418 -395.07418 -1.5715315e-09 -9.1429762e-10 -2.6905188e-09 -1.1097779e-09 -395.07418 0 Loop time of 1.23241 on 1 procs for 1047 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072988951 -395.074177451 -395.074177451 Force two-norm initial, final = 0.316481 8.76568e-12 Force max component initial, final = 0.30172 3.23217e-12 Final line search alpha, max atom move = 1 3.23217e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 86.88 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 2.47 Comm | 0.033878 | 0.033878 | 0.033878 | 0.0 | 2.75 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.08 Other | | 0.09621 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23922 ave 23922 max 23922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23922 Ave neighs/atom = 206.224 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354517 -395.09951 -395.09951 -60.831936 52.455243 -49.769171 -185.18188 -395.09951 0 1354600 -395.10011 -395.10011 -0.83146047 -5.1584251 -2.877623 5.5416667 -395.10011 0 1354700 -395.10012 -395.10012 -2.5253983 -3.1688124 -2.269636 -2.1377466 -395.10012 0 1354800 -395.10012 -395.10012 0.18036437 0.3012748 0.073140884 0.16667744 -395.10012 0 1354900 -395.10012 -395.10012 0.00022925055 0.00029156534 -0.00064235279 0.0010385391 -395.10012 0 1355000 -395.10012 -395.10012 3.3076365e-07 3.545106e-07 3.2706619e-07 3.1071415e-07 -395.10012 0 1355100 -395.10012 -395.10012 1.7751307e-09 2.6283165e-09 1.4852347e-09 1.2118409e-09 -395.10012 0 1355140 -395.10012 -395.10012 1.8410509e-08 2.096981e-08 1.7933781e-08 1.6327935e-08 -395.10012 0 Loop time of 0.688171 on 1 procs for 623 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 = -395.09951484 -395.100121385 -395.100121385 Force two-norm initial, final = 0.247089 3.86778e-11 Force max component initial, final = 0.222473 2.51851e-11 Final line search alpha, max atom move = 1 2.51851e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58201 | 0.58201 | 0.58201 | 0.0 | 84.57 Neigh | 0.028673 | 0.028673 | 0.028673 | 0.0 | 4.17 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 2.91 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.0567 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355140 -395.11427 -395.11427 -3.2970432 179.01203 -69.481269 -119.42189 -395.11427 0 1355200 -395.11454 -395.11454 11.757042 12.485981 20.379815 2.4053283 -395.11454 0 1355300 -395.11456 -395.11456 0.048220734 0.1852851 0.07473248 -0.11535538 -395.11456 0 1355400 -395.11456 -395.11456 -0.17905917 0.023776425 -0.085045966 -0.47590797 -395.11456 0 1355500 -395.11456 -395.11456 0.51081909 0.58423691 0.40268432 0.54553603 -395.11456 0 1355600 -395.11456 -395.11456 0.0083082053 0.020513556 -0.012804561 0.017215621 -395.11456 0 1355700 -395.11456 -395.11456 0.011439018 0.0040249458 0.015600392 0.014691716 -395.11456 0 1355800 -395.11456 -395.11456 0.0033686846 0.00047942882 0.012523098 -0.0028964727 -395.11456 0 1355900 -395.11456 -395.11456 1.3411495e-06 1.4361776e-05 4.9521228e-06 -1.529045e-05 -395.11456 0 1356000 -395.11456 -395.11456 2.0571344e-07 5.8766404e-07 8.3640943e-08 -5.4164665e-08 -395.11456 0 1356045 -395.11456 -395.11456 5.1994459e-09 -5.0225522e-09 6.8563242e-09 1.3764566e-08 -395.11456 0 Loop time of 0.999549 on 1 procs for 905 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114273169 -395.114556865 -395.114556865 Force two-norm initial, final = 0.274195 1.95677e-11 Force max component initial, final = 0.215032 1.65367e-11 Final line search alpha, max atom move = 1 1.65367e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86662 | 0.86662 | 0.86662 | 0.0 | 86.70 Neigh | 0.019039 | 0.019039 | 0.019039 | 0.0 | 1.90 Comm | 0.028423 | 0.028423 | 0.028423 | 0.0 | 2.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.08443 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1356045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356045 -395.11781 -395.11781 45.194697 250.87279 -66.73034 -48.558356 -395.11781 0 1356100 -395.1179 -395.1179 -0.27665526 -0.055134788 -0.015025834 -0.75980515 -395.1179 0 1356200 -395.1179 -395.1179 0.10595457 0.19608405 0.13843536 -0.016655697 -395.1179 0 1356300 -395.1179 -395.1179 0.25710232 0.45779216 0.31505543 -0.0015406336 -395.1179 0 1356400 -395.1179 -395.1179 0.018345092 0.034099701 0.011808365 0.0091272116 -395.1179 0 1356500 -395.1179 -395.1179 0.012451355 0.0113824 0.0075136476 0.018458018 -395.1179 0 1356600 -395.1179 -395.1179 2.9027055e-05 -9.3963181e-06 6.0666172e-05 3.5811311e-05 -395.1179 0 1356677 -395.1179 -395.1179 4.6065525e-07 2.7934497e-06 1.5210385e-06 -2.9325224e-06 -395.1179 0 Loop time of 0.727694 on 1 procs for 632 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117809086 -395.117902942 -395.117902942 Force two-norm initial, final = 0.317403 5.44677e-09 Force max component initial, final = 0.301338 3.52304e-09 Final line search alpha, max atom move = 1 3.52304e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63908 | 0.63908 | 0.63908 | 0.0 | 87.82 Neigh | 0.0035367 | 0.0035367 | 0.0035367 | 0.0 | 0.49 Comm | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.09 Other | | 0.06435 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 1356677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356677 -395.11371 -395.11371 48.481186 199.75362 -63.761771 9.4517087 -395.11371 0 1356700 -395.11378 -395.11378 -4.623243 1.9773007 -10.914207 -4.9328228 -395.11378 0 1356800 -395.11378 -395.11378 -0.19898041 -0.47196762 0.16270139 -0.287675 -395.11378 0 1356900 -395.11378 -395.11378 -0.086891197 -0.023468228 -0.26211079 0.02490543 -395.11378 0 1357000 -395.11378 -395.11378 -0.058666414 0.010622871 -0.10203869 -0.084583421 -395.11378 0 1357082 -395.11378 -395.11378 -0.00013921706 -0.0054088586 0.0028148551 0.0021763523 -395.11378 0 Loop time of 0.477108 on 1 procs for 405 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113712952 -395.11378429 -395.11378429 Force two-norm initial, final = 0.252722 8.81715e-06 Force max component initial, final = 0.239946 6.49587e-06 Final line search alpha, max atom move = 1 6.49587e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42138 | 0.42138 | 0.42138 | 0.0 | 88.32 Neigh | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.26 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 2.69 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.09 Other | | 0.04113 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357082 -395.105 -395.105 39.493936 113.91173 -59.27268 63.842761 -395.105 0 1357100 -395.10517 -395.10517 -2.4097104 36.412756 -31.594245 -12.047642 -395.10517 0 1357200 -395.1052 -395.1052 0.099356177 -0.14076049 0.1232986 0.31553042 -395.1052 0 1357300 -395.1052 -395.1052 -0.0036794241 -0.0087702943 -0.0040741533 0.0018061753 -395.1052 0 1357400 -395.1052 -395.1052 1.1522801e-06 -1.3984019e-06 -5.5227937e-07 5.4075216e-06 -395.1052 0 1357500 -395.1052 -395.1052 8.7251565e-08 1.6758256e-07 9.3989775e-08 1.823539e-10 -395.1052 0 1357600 -395.1052 -395.1052 9.6609221e-10 -2.7728847e-09 2.6074927e-09 3.0636686e-09 -395.1052 0 1357700 -395.1052 -395.1052 -5.7388156e-10 -3.7483934e-10 -1.4428304e-09 9.6025008e-11 -395.1052 0 1357762 -395.1052 -395.1052 -1.0708669e-09 -1.2925222e-08 4.1756958e-09 5.5369258e-09 -395.1052 0 Loop time of 0.7714 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104995259 -395.105198623 -395.105198623 Force two-norm initial, final = 0.176741 1.76846e-11 Force max component initial, final = 0.136842 1.55263e-11 Final line search alpha, max atom move = 1 1.55263e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66796 | 0.66796 | 0.66796 | 0.0 | 86.59 Neigh | 0.013356 | 0.013356 | 0.013356 | 0.0 | 1.73 Comm | 0.022033 | 0.022033 | 0.022033 | 0.0 | 2.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06721 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23967 ave 23967 max 23967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23967 Ave neighs/atom = 206.612 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357762 -395.09136 -395.09136 19.729605 13.709577 -51.643531 97.12277 -395.09136 0 1357800 -395.09169 -395.09169 -1.4593223 -0.63048783 -0.61932897 -3.1281501 -395.09169 0 1357900 -395.09171 -395.09171 1.9101952 3.0809372 1.3070195 1.342629 -395.09171 0 1358000 -395.09171 -395.09171 -0.1642607 0.039408687 -0.23059723 -0.30159355 -395.09171 0 1358100 -395.09171 -395.09171 -0.039387132 -0.05798406 -0.009781797 -0.050395538 -395.09171 0 1358200 -395.09171 -395.09171 0.10901845 0.12805182 0.072875383 0.12612816 -395.09171 0 1358300 -395.09171 -395.09171 0.0095218041 0.0098495797 0.0087733718 0.0099424607 -395.09171 0 1358400 -395.09171 -395.09171 0.0060138337 0.0055553877 0.0071502171 0.0053358962 -395.09171 0 1358500 -395.09171 -395.09171 0.00071830451 0.00068039815 0.00077329799 0.00070121738 -395.09171 0 1358600 -395.09171 -395.09171 4.9992744e-07 5.8849155e-07 4.1056155e-07 5.0072922e-07 -395.09171 0 1358700 -395.09171 -395.09171 -5.2386717e-08 -7.9365025e-08 -4.7814057e-08 -2.9981068e-08 -395.09171 0 1358800 -395.09171 -395.09171 -2.0260996e-09 -3.7835335e-09 1.4821425e-09 -3.776908e-09 -395.09171 0 1358810 -395.09171 -395.09171 2.8686811e-09 1.3404497e-09 1.56189e-09 5.7037035e-09 -395.09171 0 Loop time of 1.4216 on 1 procs for 1048 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091355404 -395.091710416 -395.091710416 Force two-norm initial, final = 0.144522 7.50181e-12 Force max component initial, final = 0.116685 6.85206e-12 Final line search alpha, max atom move = 1 6.85206e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 88.26 Neigh | 0.019562 | 0.019562 | 0.019562 | 0.0 | 1.38 Comm | 0.040821 | 0.040821 | 0.040821 | 0.0 | 2.87 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.07 Other | | 0.1053 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 37 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 : 1358810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358810 -395.06901 -395.06901 -27.52405 -128.30999 -51.389504 97.127345 -395.06901 0 1358900 -395.0694 -395.0694 -2.4759721 0.22354399 0.66042806 -8.3118885 -395.0694 0 1359000 -395.06941 -395.06941 1.1730211 1.2314478 0.95491512 1.3327004 -395.06941 0 1359100 -395.06941 -395.06941 0.37770242 0.38715577 0.24773415 0.49821732 -395.06941 0 1359200 -395.06941 -395.06941 0.0012870999 -0.0052454557 0.0073656682 0.0017410871 -395.06941 0 1359300 -395.06941 -395.06941 -0.00010434419 5.8171667e-05 -0.00025030084 -0.0001209034 -395.06941 0 1359400 -395.06941 -395.06941 2.7799049e-07 7.8540013e-06 2.7088111e-06 -9.7288409e-06 -395.06941 0 1359500 -395.06941 -395.06941 1.9658505e-09 5.8647537e-08 4.0791732e-08 -9.3541717e-08 -395.06941 0 1359600 -395.06941 -395.06941 -1.5747163e-09 1.1973366e-08 -8.1569562e-09 -8.5405582e-09 -395.06941 0 1359606 -395.06941 -395.06941 -4.6962384e-10 1.0478218e-09 -1.3268615e-09 -1.1298318e-09 -395.06941 0 Loop time of 0.89775 on 1 procs for 796 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 = -395.069010336 -395.069405834 -395.069405834 Force two-norm initial, final = 0.212183 3.43945e-12 Force max component initial, final = 0.154163 1.59418e-12 Final line search alpha, max atom move = 1 1.59418e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77255 | 0.77255 | 0.77255 | 0.0 | 86.05 Neigh | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.45 Comm | 0.025943 | 0.025943 | 0.025943 | 0.0 | 2.89 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.08 Other | | 0.07638 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 40 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 : 1359606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359606 -395.0345 -395.0345 -60.410643 -237.83507 -59.060593 115.66373 -395.0345 0 1359700 -395.03505 -395.03505 -0.14097958 0.24021962 0.40503303 -1.0681914 -395.03505 0 1359800 -395.03505 -395.03505 0.09272365 0.55181924 0.1978638 -0.47151209 -395.03505 0 1359900 -395.03505 -395.03505 0.18730726 0.09774147 0.10893967 0.35524063 -395.03505 0 1360000 -395.03505 -395.03505 0.039080934 0.02259753 0.035834118 0.058811153 -395.03505 0 1360100 -395.03505 -395.03505 0.012033552 0.053823681 0.00053269078 -0.018255716 -395.03505 0 1360200 -395.03505 -395.03505 0.028220402 0.0037045623 0.12181844 -0.040861797 -395.03505 0 1360300 -395.03505 -395.03505 0.023545266 0.0907534 -0.029987651 0.0098700482 -395.03505 0 1360400 -395.03505 -395.03505 -1.3421512e-05 -0.0002179645 0.00031234079 -0.00013464082 -395.03505 0 1360500 -395.03505 -395.03505 2.0402779e-07 3.7208905e-06 -1.7456673e-06 -1.3631399e-06 -395.03505 0 1360600 -395.03505 -395.03505 -4.5940729e-09 -3.1760208e-08 7.8429313e-11 1.789956e-08 -395.03505 0 1360666 -395.03505 -395.03505 8.0275859e-11 2.0789201e-10 3.0221067e-10 -2.6927511e-10 -395.03505 0 Loop time of 1.33517 on 1 procs for 1060 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034504843 -395.035049324 -395.035049324 Force two-norm initial, final = 0.333329 1.37088e-12 Force max component initial, final = 0.285754 3.63063e-13 Final line search alpha, max atom move = 1 3.63063e-13 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1602 | 1.1602 | 1.1602 | 0.0 | 86.90 Neigh | 0.017637 | 0.017637 | 0.017637 | 0.0 | 1.32 Comm | 0.052567 | 0.052567 | 0.052567 | 0.0 | 3.94 Output | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.13 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.08 Other | | 0.1019 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1360666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360666 -394.98963 -394.98963 7.280574 -159.19992 -53.835875 234.87751 -394.98963 0 1360700 -394.99098 -394.99098 -5.6336309 -18.801488 3.5294139 -1.6288188 -394.99098 0 1360800 -394.99105 -394.99105 -1.8967521 -2.1360191 -1.5544863 -1.9997509 -394.99105 0 1360900 -394.99106 -394.99106 0.76821745 0.11106492 1.002875 1.1907124 -394.99106 0 1361000 -394.99106 -394.99106 0.62902336 0.45136717 0.19964383 1.2360591 -394.99106 0 1361100 -394.99106 -394.99106 1.3717048 0.89916019 2.4860758 0.72987825 -394.99106 0 1361200 -394.99106 -394.99106 -0.044649596 -0.059864972 -0.037253936 -0.036829879 -394.99106 0 1361284 -394.99106 -394.99106 -0.00026900507 -0.0057547732 0.00058622154 0.0043615364 -394.99106 0 Loop time of 0.795125 on 1 procs for 618 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989625299 -394.991058729 -394.991058729 Force two-norm initial, final = 0.364403 1.0617e-05 Force max component initial, final = 0.282186 6.91614e-06 Final line search alpha, max atom move = 1 6.91614e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67733 | 0.67733 | 0.67733 | 0.0 | 85.19 Neigh | 0.033708 | 0.033708 | 0.033708 | 0.0 | 4.24 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.01 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.05941 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361284 -395.02683 -395.02683 -38.69925 -43.240038 121.89272 -194.75043 -395.02683 0 1361300 -395.02723 -395.02723 8.0104568 6.2541681 8.6747238 9.1024784 -395.02723 0 1361400 -395.02732 -395.02732 -0.9579413 -0.38290403 -1.5398224 -0.95109747 -395.02732 0 1361500 -395.02732 -395.02732 0.051947143 -0.29521173 0.2894978 0.16155536 -395.02732 0 1361600 -395.02732 -395.02732 -0.015023204 0.058248115 0.054196182 -0.15751391 -395.02732 0 1361700 -395.02732 -395.02732 0.08881829 0.11382555 0.068772439 0.083856884 -395.02732 0 1361800 -395.02732 -395.02732 -0.00077083905 0.012546652 -0.018128126 0.0032689574 -395.02732 0 1361900 -395.02732 -395.02732 -0.00050657095 -0.00067542853 -0.00061166727 -0.00023261703 -395.02732 0 1362000 -395.02732 -395.02732 1.8214575e-06 7.9558692e-06 -3.7888763e-06 1.2973795e-06 -395.02732 0 1362100 -395.02732 -395.02732 1.1196863e-08 1.4969679e-08 9.8319451e-09 8.7889658e-09 -395.02732 0 1362200 -395.02732 -395.02732 1.2473448e-09 1.6734112e-09 -1.1221897e-09 3.190813e-09 -395.02732 0 1362282 -395.02732 -395.02732 3.8145879e-10 9.6431333e-10 -9.3495611e-10 1.1150191e-09 -395.02732 0 Loop time of 1.11451 on 1 procs for 998 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 = -395.026831828 -395.027323448 -395.027323448 Force two-norm initial, final = 0.286415 2.2216e-12 Force max component initial, final = 0.233993 1.3399e-12 Final line search alpha, max atom move = 1 1.3399e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9587 | 0.9587 | 0.9587 | 0.0 | 86.02 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 2.44 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 2.92 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.09 Other | | 0.09491 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1362282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362282 -394.9818 -394.9818 80.523196 -33.865853 -61.206861 336.6423 -394.9818 0 1362300 -394.98385 -394.98385 8.9342092 11.810281 -19.65708 34.649427 -394.98385 0 1362400 -394.98406 -394.98406 1.2584397 0.44078632 -3.8744374 7.2089702 -394.98406 0 1362500 -394.98408 -394.98408 -0.14256762 -0.11436569 -0.19831241 -0.11502476 -394.98408 0 1362600 -394.98408 -394.98408 -0.0057961059 0.03686031 -0.013728412 -0.040520215 -394.98408 0 1362700 -394.98408 -394.98408 -0.00036199611 0.013934871 -0.026885504 0.011864645 -394.98408 0 1362800 -394.98408 -394.98408 0.00023753806 -0.00013607725 0.00090986931 -6.1177866e-05 -394.98408 0 1362900 -394.98408 -394.98408 3.4137804e-05 0.00070004521 -0.0012672887 0.00066965688 -394.98408 0 1362960 -394.98408 -394.98408 3.6236957e-06 0.00079262412 -0.00051042701 -0.00027132602 -394.98408 0 Loop time of 0.802573 on 1 procs for 678 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981795175 -394.984077258 -394.984077258 Force two-norm initial, final = 0.43556 1.19201e-06 Force max component initial, final = 0.404447 9.52539e-07 Final line search alpha, max atom move = 1 9.52539e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68145 | 0.68145 | 0.68145 | 0.0 | 84.91 Neigh | 0.031831 | 0.031831 | 0.031831 | 0.0 | 3.97 Comm | 0.02288 | 0.02288 | 0.02288 | 0.0 | 2.85 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.08 Other | | 0.0656 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362960 -394.93959 -394.93959 102.17042 6.6065651 -53.441334 353.34604 -394.93959 0 1363000 -394.94172 -394.94172 32.548812 34.78679 -20.172482 83.032129 -394.94172 0 1363100 -394.94181 -394.94181 -1.1352063 2.492064 -2.9530386 -2.9446442 -394.94181 0 1363200 -394.94181 -394.94181 0.13586013 0.18690688 0.31291915 -0.092245638 -394.94181 0 1363300 -394.94181 -394.94181 0.1417556 0.2133692 0.27586177 -0.063964159 -394.94181 0 1363400 -394.94181 -394.94181 0.051480545 0.24152031 -0.22152528 0.1344466 -394.94181 0 1363500 -394.94181 -394.94181 0.02712174 -0.01359038 0.06292097 0.03203463 -394.94181 0 1363600 -394.94181 -394.94181 0.02788517 0.034847933 0.039648306 0.0091592729 -394.94181 0 1363700 -394.94181 -394.94181 8.5031673e-05 0.00064849315 0.0012086982 -0.0016020963 -394.94181 0 1363800 -394.94181 -394.94181 2.4634793e-05 6.3064548e-06 4.8562931e-05 1.9034994e-05 -394.94181 0 1363898 -394.94181 -394.94181 -1.0370843e-06 -7.5566066e-06 1.9781395e-06 2.4672144e-06 -394.94181 0 Loop time of 1.0849 on 1 procs for 938 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939592921 -394.941811769 -394.941811769 Force two-norm initial, final = 0.450901 1.07046e-08 Force max component initial, final = 0.424588 9.08246e-09 Final line search alpha, max atom move = 1 9.08246e-09 Iterations, force evaluations = 938 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9253 | 0.9253 | 0.9253 | 0.0 | 85.29 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 3.25 Comm | 0.031151 | 0.031151 | 0.031151 | 0.0 | 2.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.09 Other | | 0.09202 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 65 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 : 1363898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363898 -394.89898 -394.89898 89.270243 2.7783059 -44.217267 309.24969 -394.89898 0 1363900 -394.89907 -394.89907 -15.398578 1.6947152 6.0741736 -53.964623 -394.89907 0 1364000 -394.90051 -394.90051 -0.59717828 -0.13618252 -2.247965 0.59261269 -394.90051 0 1364100 -394.90053 -394.90053 0.79813798 0.89275753 0.73886937 0.76278705 -394.90053 0 1364200 -394.90053 -394.90053 0.020330404 0.016443522 0.020113296 0.024434395 -394.90053 0 1364300 -394.90053 -394.90053 5.602991e-06 1.7855924e-05 2.2457661e-05 -2.3504611e-05 -394.90053 0 1364400 -394.90053 -394.90053 -3.8606095e-08 -2.009616e-08 -4.2479085e-08 -5.3243038e-08 -394.90053 0 1364452 -394.90053 -394.90053 -1.7048991e-09 -5.9988211e-09 1.0433502e-09 -1.5922629e-10 -394.90053 0 Loop time of 0.659312 on 1 procs for 554 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 = -394.89897713 -394.900525351 -394.900525351 Force two-norm initial, final = 0.3923 8.41858e-12 Force max component initial, final = 0.371671 7.2112e-12 Final line search alpha, max atom move = 1 7.2112e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55039 | 0.55039 | 0.55039 | 0.0 | 83.48 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 4.93 Comm | 0.020028 | 0.020028 | 0.020028 | 0.0 | 3.04 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.08 Other | | 0.05572 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364452 -394.8599 -394.8599 98.695079 27.177487 -29.678974 298.58673 -394.8599 0 1364500 -394.86116 -394.86116 0.43927532 10.672314 2.2287256 -11.583213 -394.86116 0 1364600 -394.8612 -394.8612 0.18295087 0.078515225 0.27469857 0.1956388 -394.8612 0 1364700 -394.8612 -394.8612 0.30142335 0.60394462 0.2423716 0.057953844 -394.8612 0 1364800 -394.8612 -394.8612 0.23851871 0.074616125 0.72363784 -0.082697843 -394.8612 0 1364900 -394.8612 -394.8612 -0.058062987 -0.03203772 -0.1128491 -0.029302135 -394.8612 0 1365000 -394.8612 -394.8612 0.0059410043 0.0046649381 0.011711367 0.0014467072 -394.8612 0 1365100 -394.8612 -394.8612 -0.0061257367 -0.015315809 -0.00061522683 -0.002446174 -394.8612 0 1365200 -394.8612 -394.8612 -2.8334949e-05 -1.0126802e-05 -3.7831559e-05 -3.7046486e-05 -394.8612 0 1365300 -394.8612 -394.8612 -8.8680238e-08 -6.2834947e-08 1.5891656e-07 -3.6212232e-07 -394.8612 0 1365400 -394.8612 -394.8612 -6.6555316e-09 -3.1304209e-09 5.9708024e-10 -1.7433254e-08 -394.8612 0 1365445 -394.8612 -394.8612 -8.8408019e-10 -1.8227033e-09 4.609299e-11 -8.7563027e-10 -394.8612 0 Loop time of 1.70248 on 1 procs for 993 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859899675 -394.861203697 -394.861203697 Force two-norm initial, final = 0.376041 3.10461e-12 Force max component initial, final = 0.358914 2.19138e-12 Final line search alpha, max atom move = 1 2.19138e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4452 | 1.4452 | 1.4452 | 0.0 | 84.89 Neigh | 0.065918 | 0.065918 | 0.065918 | 0.0 | 3.87 Comm | 0.039351 | 0.039351 | 0.039351 | 0.0 | 2.31 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.010664 | 0.010664 | 0.010664 | 0.0 | 0.63 Other | | 0.1411 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365445 -394.825 -394.825 110.29756 60.594479 -14.762784 285.06099 -394.825 0 1365500 -394.82607 -394.82607 0.11958248 9.3395237 0.20980598 -9.1905822 -394.82607 0 1365600 -394.8261 -394.8261 -1.3299568 -2.0268802 0.56253765 -2.5255277 -394.8261 0 1365700 -394.8261 -394.8261 -1.3006288 -2.6750074 -0.80259716 -0.42428196 -394.8261 0 1365800 -394.8261 -394.8261 -0.33617971 -0.53493406 -0.18600918 -0.28759589 -394.8261 0 1365900 -394.8261 -394.8261 -0.10598419 -0.07652089 -0.12323069 -0.11820101 -394.8261 0 1366000 -394.8261 -394.8261 -0.00098887436 0.0020120911 0.0079488202 -0.012927534 -394.8261 0 1366100 -394.8261 -394.8261 -0.0053281303 -0.019456956 -0.0018912354 0.0053638001 -394.8261 0 1366200 -394.8261 -394.8261 5.9302608e-05 0.00041581002 0.00028619712 -0.00052409932 -394.8261 0 1366300 -394.8261 -394.8261 -8.0945222e-09 -7.0257968e-08 -5.9463181e-08 1.0543758e-07 -394.8261 0 1366398 -394.8261 -394.8261 1.2519607e-09 -2.0728529e-10 1.8859863e-09 2.0771812e-09 -394.8261 0 Loop time of 1.37604 on 1 procs for 953 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825003023 -394.826103276 -394.826103276 Force two-norm initial, final = 0.362035 4.87236e-12 Force max component initial, final = 0.342716 2.49716e-12 Final line search alpha, max atom move = 1 2.49716e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 84.63 Neigh | 0.043976 | 0.043976 | 0.043976 | 0.0 | 3.20 Comm | 0.048739 | 0.048739 | 0.048739 | 0.0 | 3.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.08 Other | | 0.1175 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24113 ave 24113 max 24113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24113 Ave neighs/atom = 207.871 Neighbor list builds = 72 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 : 1366398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366398 -394.79692 -394.79692 115.1859 87.186622 -1.9847352 260.35583 -394.79692 0 1366400 -394.79697 -394.79697 -16.933842 -8.6085555 -4.621007 -37.571964 -394.79697 0 1366500 -394.79775 -394.79775 -0.050390766 0.79067177 6.8729398 -7.8147838 -394.79775 0 1366600 -394.79775 -394.79775 0.074987452 0.04900124 0.056460197 0.11950092 -394.79775 0 1366700 -394.79775 -394.79775 0.046006407 0.09776733 0.10928665 -0.069034758 -394.79775 0 1366800 -394.79775 -394.79775 0.0019313258 -0.017992161 0.010941535 0.012844603 -394.79775 0 1366900 -394.79775 -394.79775 -0.0090445877 -0.006341375 -0.0081884093 -0.012603979 -394.79775 0 1367000 -394.79775 -394.79775 -0.00031008253 -0.00032475298 -0.0003611232 -0.00024437142 -394.79775 0 1367100 -394.79775 -394.79775 6.9472187e-07 -3.3232875e-07 -1.1399667e-07 2.530491e-06 -394.79775 0 1367200 -394.79775 -394.79775 1.7997733e-08 1.5508965e-08 2.756826e-08 1.0915975e-08 -394.79775 0 1367284 -394.79775 -394.79775 -9.4818376e-09 -1.6505735e-08 -1.1437705e-08 -5.020726e-10 -394.79775 0 Loop time of 1.2156 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796920505 -394.797752242 -394.797752242 Force two-norm initial, final = 0.33821 2.56533e-11 Force max component initial, final = 0.313075 1.98505e-11 Final line search alpha, max atom move = 1 1.98505e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 86.28 Neigh | 0.018807 | 0.018807 | 0.018807 | 0.0 | 1.55 Comm | 0.034759 | 0.034759 | 0.034759 | 0.0 | 2.86 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.08 Other | | 0.1119 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 30 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 : 1367284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367284 -394.77774 -394.77774 105.64858 90.685704 5.2530628 221.00697 -394.77774 0 1367300 -394.77812 -394.77812 28.20637 44.077235 40.179876 0.36199811 -394.77812 0 1367400 -394.77823 -394.77823 -3.4646236 -3.5546041 -3.8022155 -3.0370512 -394.77823 0 1367500 -394.77824 -394.77824 0.22291864 -0.19197935 0.60748687 0.25324842 -394.77824 0 1367583 -394.77824 -394.77824 0.00023039267 0.0066229868 0.0036589127 -0.0095907215 -394.77824 0 Loop time of 0.698181 on 1 procs for 299 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.777736259 -394.778235406 -394.778235406 Force two-norm initial, final = 0.291964 1.51979e-05 Force max component initial, final = 0.265812 1.15349e-05 Final line search alpha, max atom move = 1 1.15349e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58964 | 0.58964 | 0.58964 | 0.0 | 84.45 Neigh | 0.041021 | 0.041021 | 0.041021 | 0.0 | 5.88 Comm | 0.013852 | 0.013852 | 0.013852 | 0.0 | 1.98 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.05 Other | | 0.05324 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367583 -394.76834 -394.76834 72.822578 57.541152 6.2805065 154.64608 -394.76834 0 1367600 -394.76848 -394.76848 -20.151767 -2.2415416 -49.918025 -8.2957329 -394.76848 0 1367700 -394.76852 -394.76852 -0.47628095 3.8752756 -4.7710762 -0.53304227 -394.76852 0 1367800 -394.76852 -394.76852 -0.76630674 -0.084663156 -0.90492414 -1.3093329 -394.76852 0 1367900 -394.76852 -394.76852 -0.41610437 -0.87082082 -0.22423787 -0.15325441 -394.76852 0 1368000 -394.76852 -394.76852 -0.044636993 -0.074700253 -0.072611431 0.013400704 -394.76852 0 1368100 -394.76852 -394.76852 3.5880895e-06 4.2576878e-05 2.8468648e-05 -6.0281257e-05 -394.76852 0 1368200 -394.76852 -394.76852 5.1835388e-08 -2.7271006e-07 2.7385241e-07 1.5436381e-07 -394.76852 0 1368300 -394.76852 -394.76852 -4.7267278e-09 -6.11031e-09 -4.2503454e-09 -3.819528e-09 -394.76852 0 1368311 -394.76852 -394.76852 1.0341501e-09 3.7237848e-09 1.7487184e-09 -2.370053e-09 -394.76852 0 Loop time of 1.10556 on 1 procs for 728 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768343071 -394.768519891 -394.768519891 Force two-norm initial, final = 0.200259 8.80442e-12 Force max component initial, final = 0.186031 4.47987e-12 Final line search alpha, max atom move = 1 4.47987e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9358 | 0.9358 | 0.9358 | 0.0 | 84.64 Neigh | 0.020578 | 0.020578 | 0.020578 | 0.0 | 1.86 Comm | 0.036361 | 0.036361 | 0.036361 | 0.0 | 3.29 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.07 Other | | 0.1118 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 32 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 : 1368311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368311 -394.7686 -394.7686 26.001519 3.6023937 7.8378082 66.564355 -394.7686 0 1368400 -394.76863 -394.76863 -1.447626 -2.5527343 -2.0733483 0.28320445 -394.76863 0 1368500 -394.76863 -394.76863 -0.45671116 -0.95664545 -0.68842426 0.27493625 -394.76863 0 1368600 -394.76863 -394.76863 -0.10594707 -0.25434288 0.022162926 -0.085661259 -394.76863 0 1368700 -394.76863 -394.76863 -0.26064079 -0.18676007 -0.33537432 -0.25978798 -394.76863 0 1368800 -394.76863 -394.76863 0.0051798408 0.0044063005 0.0040892261 0.0070439958 -394.76863 0 1368881 -394.76863 -394.76863 -0.0019853043 -0.0015870168 -0.0026709393 -0.0016979569 -394.76863 0 Loop time of 0.76707 on 1 procs for 570 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768596227 -394.768633799 -394.768633799 Force two-norm initial, final = 0.0824146 5.99009e-06 Force max component initial, final = 0.080083 3.21353e-06 Final line search alpha, max atom move = 1 3.21353e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65325 | 0.65325 | 0.65325 | 0.0 | 85.16 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 3.82 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 2.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.08 Other | | 0.06512 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 24 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 : 1368881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368881 -394.77813 -394.77813 -18.660353 -45.07095 12.827814 -23.737922 -394.77813 0 1368900 -394.77828 -394.77828 15.369147 13.330597 15.286114 17.490731 -394.77828 0 1369000 -394.77829 -394.77829 0.12966386 0.1461428 0.06600342 0.17684536 -394.77829 0 1369100 -394.77829 -394.77829 0.17750685 0.071982553 0.23935118 0.22118682 -394.77829 0 1369200 -394.77829 -394.77829 0.0832324 0.031530656 0.18372392 0.034442628 -394.77829 0 1369300 -394.77829 -394.77829 -0.0079428805 -0.014267271 -0.015336576 0.0057752055 -394.77829 0 1369400 -394.77829 -394.77829 0.0027494985 0.0028802513 0.0039068926 0.0014613516 -394.77829 0 1369500 -394.77829 -394.77829 -0.00047802753 -0.0013304606 -0.0002990355 0.00019541352 -394.77829 0 1369600 -394.77829 -394.77829 0.00033086193 0.00033261502 0.00033009718 0.00032987358 -394.77829 0 1369700 -394.77829 -394.77829 -4.4021495e-08 -5.6036286e-08 1.2582002e-08 -8.8610202e-08 -394.77829 0 1369800 -394.77829 -394.77829 -7.9265856e-09 -8.6626545e-09 -8.6127242e-09 -6.5043781e-09 -394.77829 0 1369864 -394.77829 -394.77829 7.9532833e-09 9.8216752e-09 1.0304324e-08 3.7338503e-09 -394.77829 0 Loop time of 1.11632 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.778127589 -394.778289521 -394.778289521 Force two-norm initial, final = 0.0747055 1.78549e-11 Force max component initial, final = 0.054226 1.23963e-11 Final line search alpha, max atom move = 1 1.23963e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98178 | 0.98178 | 0.98178 | 0.0 | 87.95 Neigh | 0.0090289 | 0.0090289 | 0.0090289 | 0.0 | 0.81 Comm | 0.030381 | 0.030381 | 0.030381 | 0.0 | 2.72 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09393 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1369864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369864 -394.79651 -394.79651 -45.274831 -61.705005 25.814269 -99.933759 -394.79651 0 1369900 -394.79694 -394.79694 3.9093722 4.0884854 2.4701687 5.1694626 -394.79694 0 1370000 -394.79696 -394.79696 -0.49765567 -0.72955699 -0.26758875 -0.49582128 -394.79696 0 1370100 -394.79696 -394.79696 0.2665981 0.61102381 0.96176446 -0.77299399 -394.79696 0 1370200 -394.79696 -394.79696 0.047302147 -0.05401941 0.11539494 0.080530907 -394.79696 0 1370300 -394.79696 -394.79696 0.13851126 0.12646891 0.14590112 0.14316374 -394.79696 0 1370400 -394.79696 -394.79696 -0.00031853155 0.0019381723 0.0031723982 -0.0060661652 -394.79696 0 1370500 -394.79696 -394.79696 -4.6684362e-05 -4.8894961e-05 -4.802562e-05 -4.3132503e-05 -394.79696 0 1370600 -394.79696 -394.79696 -1.5682096e-06 -1.2291732e-06 -1.9007363e-06 -1.5747193e-06 -394.79696 0 1370700 -394.79696 -394.79696 -3.5016316e-08 -4.7583692e-08 -1.3778835e-08 -4.3686421e-08 -394.79696 0 1370756 -394.79696 -394.79696 -4.8329601e-09 5.5148363e-09 -8.6816582e-09 -1.1332058e-08 -394.79696 0 Loop time of 1.18462 on 1 procs for 892 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796507129 -394.796960677 -394.796960677 Force two-norm initial, final = 0.157137 1.85453e-11 Force max component initial, final = 0.120226 1.36328e-11 Final line search alpha, max atom move = 1 1.36328e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 86.29 Neigh | 0.022494 | 0.022494 | 0.022494 | 0.0 | 1.90 Comm | 0.029926 | 0.029926 | 0.029926 | 0.0 | 2.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.08 Other | | 0.1089 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 46 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 : 1370756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370756 -394.8229 -394.8229 -55.667816 -49.058799 42.635482 -160.58013 -394.8229 0 1370800 -394.82365 -394.82365 5.2144642 7.0784292 4.1588213 4.4061421 -394.82365 0 1370900 -394.82368 -394.82368 -0.50920988 -0.40282373 -0.51963769 -0.60516824 -394.82368 0 1371000 -394.82368 -394.82368 -0.55637583 -0.14986748 -0.63213474 -0.88712527 -394.82368 0 1371100 -394.82368 -394.82368 -0.026014052 -0.052332319 0.015967001 -0.041676837 -394.82368 0 1371200 -394.82368 -394.82368 -0.056597703 -0.032850366 -0.0735058 -0.063436944 -394.82368 0 1371300 -394.82368 -394.82368 -6.818733e-05 -2.9137797e-05 -0.00034493366 0.00016950947 -394.82368 0 1371400 -394.82368 -394.82368 -0.00011576075 -7.4025724e-05 -1.1449042e-05 -0.00026180749 -394.82368 0 1371500 -394.82368 -394.82368 1.403012e-07 -2.7427112e-06 3.7875437e-06 -6.2392887e-07 -394.82368 0 1371600 -394.82368 -394.82368 -2.826399e-08 -4.1382587e-08 -5.3259304e-09 -3.8083452e-08 -394.82368 0 1371667 -394.82368 -394.82368 -5.065787e-11 -4.8410069e-10 1.1712322e-09 -8.3910507e-10 -394.82368 0 Loop time of 1.07471 on 1 procs for 911 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.822902222 -394.823681317 -394.823681317 Force two-norm initial, final = 0.222143 3.13721e-12 Force max component initial, final = 0.193164 1.40854e-12 Final line search alpha, max atom move = 1 1.40854e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92704 | 0.92704 | 0.92704 | 0.0 | 86.26 Neigh | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.32 Comm | 0.030716 | 0.030716 | 0.030716 | 0.0 | 2.86 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.08 Other | | 0.09087 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371667 -394.85616 -394.85616 -59.817173 -24.680811 56.671035 -211.44174 -394.85616 0 1371700 -394.85719 -394.85719 -5.6672586 -7.7751749 -17.864271 8.63767 -394.85719 0 1371800 -394.85726 -394.85726 -1.2002922 -3.7523233 0.3208612 -0.16941446 -394.85726 0 1371900 -394.85726 -394.85726 -0.0043996798 -0.10665744 -0.16931728 0.26277568 -394.85726 0 1372000 -394.85726 -394.85726 -0.17833362 -0.049980676 -0.28169286 -0.20332732 -394.85726 0 1372100 -394.85726 -394.85726 0.0055977944 0.015644459 0.0037171765 -0.0025682522 -394.85726 0 1372200 -394.85726 -394.85726 -0.0011228917 -0.00046875536 -0.00021994017 -0.0026799794 -394.85726 0 1372300 -394.85726 -394.85726 -4.5300041e-06 1.1888813e-05 -3.272413e-05 7.2453047e-06 -394.85726 0 1372400 -394.85726 -394.85726 -6.6901454e-08 -9.5666618e-08 -5.9140224e-08 -4.5897521e-08 -394.85726 0 1372500 -394.85726 -394.85726 -3.1448405e-09 -8.8277733e-09 2.4242092e-09 -3.0309576e-09 -394.85726 0 1372597 -394.85726 -394.85726 9.9423337e-10 7.487452e-10 8.2455316e-10 1.4094018e-09 -394.85726 0 Loop time of 1.07569 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856159805 -394.857263249 -394.857263249 Force two-norm initial, final = 0.279339 2.45816e-12 Force max component initial, final = 0.254308 1.69529e-12 Final line search alpha, max atom move = 1 1.69529e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92099 | 0.92099 | 0.92099 | 0.0 | 85.62 Neigh | 0.035452 | 0.035452 | 0.035452 | 0.0 | 3.30 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 2.83 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.08 Other | | 0.0877 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 70 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 : 1372597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372597 -394.89521 -394.89521 -71.811546 -12.07691 63.027886 -266.38562 -394.89521 0 1372600 -394.89532 -394.89532 44.384482 7.3573305 -59.014489 184.8106 -394.89532 0 1372700 -394.89675 -394.89675 3.3552021 3.180109 3.1814044 3.7040929 -394.89675 0 1372800 -394.89677 -394.89677 0.35266013 -0.19358319 0.68181463 0.56974895 -394.89677 0 1372900 -394.89677 -394.89677 0.14018219 0.11405141 0.32008961 -0.013594438 -394.89677 0 1373000 -394.89677 -394.89677 0.0045248484 0.0069981799 0.0063397861 0.00023657921 -394.89677 0 1373100 -394.89677 -394.89677 -0.00036165962 -0.00033064363 -0.0003627041 -0.00039163112 -394.89677 0 1373200 -394.89677 -394.89677 7.8460745e-08 -1.5135485e-06 -1.3784675e-06 3.1273982e-06 -394.89677 0 1373300 -394.89677 -394.89677 -2.4513218e-09 3.5849617e-09 -9.7898913e-09 -1.1490357e-09 -394.89677 0 1373400 -394.89677 -394.89677 3.7928338e-09 1.2728964e-08 -4.3792874e-09 3.0288247e-09 -394.89677 0 1373437 -394.89677 -394.89677 -1.6818573e-09 -8.9151679e-10 -2.9694732e-09 -1.1845818e-09 -394.89677 0 Loop time of 1.02526 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.895210852 -394.896769123 -394.896769123 Force two-norm initial, final = 0.344631 4.08613e-12 Force max component initial, final = 0.320337 3.5697e-12 Final line search alpha, max atom move = 1 3.5697e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86663 | 0.86663 | 0.86663 | 0.0 | 84.53 Neigh | 0.043756 | 0.043756 | 0.043756 | 0.0 | 4.27 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 2.88 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.08 Other | | 0.08428 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 74 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 : 1373437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373437 -394.93997 -394.93997 -101.00576 -16.692913 61.020207 -347.34457 -394.93997 0 1373500 -394.94242 -394.94242 -13.293825 -14.489518 -12.358465 -13.033492 -394.94242 0 1373600 -394.94252 -394.94252 -0.76316144 -1.0820111 -3.8598662 2.6523929 -394.94252 0 1373700 -394.94252 -394.94252 0.17393323 -0.053055397 0.22024489 0.35461018 -394.94252 0 1373800 -394.94252 -394.94252 0.01508186 0.10112551 -0.11338717 0.057507239 -394.94252 0 1373900 -394.94252 -394.94252 -0.003171957 0.046758495 0.12147091 -0.17774528 -394.94252 0 1374000 -394.94252 -394.94252 -0.0015036834 -0.0029270376 -0.00099479123 -0.00058922138 -394.94252 0 1374100 -394.94252 -394.94252 0.00010446721 0.0003700028 -0.00052513191 0.00046853073 -394.94252 0 1374200 -394.94252 -394.94252 -2.2243278e-06 -1.7425072e-06 -2.7512851e-06 -2.1791912e-06 -394.94252 0 1374274 -394.94252 -394.94252 -1.6289276e-10 1.1009997e-08 1.2462455e-08 -2.396113e-08 -394.94252 0 Loop time of 0.990455 on 1 procs for 837 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939968048 -394.942521929 -394.942521929 Force two-norm initial, final = 0.44179 3.771e-11 Force max component initial, final = 0.417607 2.88133e-11 Final line search alpha, max atom move = 1 2.88133e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84252 | 0.84252 | 0.84252 | 0.0 | 85.06 Neigh | 0.038802 | 0.038802 | 0.038802 | 0.0 | 3.92 Comm | 0.028159 | 0.028159 | 0.028159 | 0.0 | 2.84 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.08 Other | | 0.07997 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374274 -394.99211 -394.99211 -104.28896 21.892999 57.540788 -392.30066 -394.99211 0 1374300 -394.99465 -394.99465 -9.4789862 -5.1736087 -6.9800221 -16.283328 -394.99465 0 1374400 -394.99495 -394.99495 -1.1772086 -0.74382117 0.23346518 -3.0212699 -394.99495 0 1374500 -394.99495 -394.99495 0.6271904 0.17849728 0.45260899 1.2504649 -394.99495 0 1374600 -394.99496 -394.99496 0.58844219 0.10910877 1.421856 0.23436178 -394.99496 0 1374700 -394.99496 -394.99496 0.15865598 0.31699015 0.33957154 -0.18059374 -394.99496 0 1374800 -394.99496 -394.99496 0.45688805 0.45151516 0.85312865 0.06602034 -394.99496 0 1374900 -394.99496 -394.99496 0.084274124 0.042903333 -0.042635567 0.2525546 -394.99496 0 1375000 -394.99496 -394.99496 -0.01960284 0.031724547 -0.25010825 0.15957518 -394.99496 0 1375068 -394.99496 -394.99496 7.4313531e-05 -0.010971906 0.0095663319 0.0016285147 -394.99496 0 Loop time of 0.986631 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.99210935 -394.994956141 -394.994956141 Force two-norm initial, final = 0.495448 1.82182e-05 Force max component initial, final = 0.471521 1.31824e-05 Final line search alpha, max atom move = 1 1.31824e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 83.07 Neigh | 0.057093 | 0.057093 | 0.057093 | 0.0 | 5.79 Comm | 0.029057 | 0.029057 | 0.029057 | 0.0 | 2.95 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.08 Other | | 0.07995 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 104 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375068 -395.04529 -395.04529 -20.671434 161.06555 51.778844 -274.8587 -395.04529 0 1375100 -395.04645 -395.04645 -1.534974 4.2012453 -13.771574 4.9654068 -395.04645 0 1375200 -395.04655 -395.04655 9.760374 10.726449 12.850867 5.7038061 -395.04655 0 1375300 -395.04655 -395.04655 0.26003566 0.21984364 0.44505839 0.11520495 -395.04655 0 1375400 -395.04656 -395.04656 0.22629673 0.25590755 0.25905695 0.16392569 -395.04656 0 1375500 -395.04656 -395.04656 -0.064405988 -0.03775586 -0.20913343 0.053671322 -395.04656 0 1375600 -395.04656 -395.04656 -0.038804563 -0.011899735 -0.12659589 0.022081937 -395.04656 0 1375700 -395.04656 -395.04656 -0.10677166 0.10745584 -0.017753378 -0.41001743 -395.04656 0 1375800 -395.04656 -395.04656 -0.18351974 -0.25254274 -0.2669272 -0.031089272 -395.04656 0 1375886 -395.04656 -395.04656 -0.0043045977 -0.0070843085 -0.013864044 0.008034559 -395.04656 0 Loop time of 1.01141 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.045289953 -395.046555275 -395.046555275 Force two-norm initial, final = 0.398557 2.11726e-05 Force max component initial, final = 0.330275 1.66575e-05 Final line search alpha, max atom move = 1 1.66575e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8602 | 0.8602 | 0.8602 | 0.0 | 85.05 Neigh | 0.036509 | 0.036509 | 0.036509 | 0.0 | 3.61 Comm | 0.028937 | 0.028937 | 0.028937 | 0.0 | 2.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.08 Other | | 0.08471 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 1375886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375886 -395.08859 -395.08859 21.683106 218.49834 35.734457 -189.18348 -395.08859 0 1375900 -395.0891 -395.0891 10.7319 7.579552 14.753815 9.862332 -395.0891 0 1376000 -395.0892 -395.0892 0.18109483 0.14595982 -0.024746828 0.42207151 -395.0892 0 1376100 -395.08921 -395.08921 0.48823358 0.496437 0.16187672 0.80638702 -395.08921 0 1376200 -395.08921 -395.08921 0.00013153075 -0.0006916467 -0.00082089595 0.0019071349 -395.08921 0 1376300 -395.08921 -395.08921 5.8987848e-06 7.2208064e-05 4.9690657e-05 -0.00010420237 -395.08921 0 1376400 -395.08921 -395.08921 6.6388594e-07 5.9728093e-07 6.8548672e-07 7.0889018e-07 -395.08921 0 1376500 -395.08921 -395.08921 -1.3503288e-08 -1.6935521e-08 -1.0422746e-08 -1.3151597e-08 -395.08921 0 1376540 -395.08921 -395.08921 5.1318572e-09 -1.1436092e-08 -4.5368798e-09 3.1368544e-08 -395.08921 0 Loop time of 0.787886 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 = -395.088590343 -395.089206681 -395.089206681 Force two-norm initial, final = 0.355168 4.42206e-11 Force max component initial, final = 0.262528 3.77008e-11 Final line search alpha, max atom move = 1 3.77008e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67977 | 0.67977 | 0.67977 | 0.0 | 86.28 Neigh | 0.01901 | 0.01901 | 0.01901 | 0.0 | 2.41 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.09 Other | | 0.06618 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23915 ave 23915 max 23915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23915 Ave neighs/atom = 206.164 Neighbor list builds = 36 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 : 1376540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376540 -395.12166 -395.12166 -8.3343239 122.72285 24.145686 -171.8715 -395.12166 0 1376600 -395.12216 -395.12216 -12.960729 3.1240375 -24.795353 -17.21087 -395.12216 0 1376700 -395.12217 -395.12217 0.25785092 0.62788382 0.15901583 -0.013346907 -395.12217 0 1376800 -395.12217 -395.12217 -0.26052944 0.21528654 -0.44361581 -0.55325904 -395.12217 0 1376900 -395.12217 -395.12217 -0.15399697 -0.42783661 -0.091321489 0.057167199 -395.12217 0 1377000 -395.12217 -395.12217 4.3917141e-05 -0.0047927036 -0.0011380116 0.0060624666 -395.12217 0 1377100 -395.12217 -395.12217 -0.0062886991 -0.012219592 0.012804747 -0.019451252 -395.12217 0 1377200 -395.12217 -395.12217 0.0012227704 0.00092765071 0.0026295604 0.00011110023 -395.12217 0 1377300 -395.12217 -395.12217 1.6933863e-06 5.0854534e-05 -2.6825936e-05 -1.8948438e-05 -395.12217 0 1377400 -395.12217 -395.12217 -2.9615741e-07 -2.7608587e-07 -3.0507188e-07 -3.0731449e-07 -395.12217 0 1377500 -395.12217 -395.12217 1.498985e-09 1.5697306e-09 2.247456e-09 6.7976857e-10 -395.12217 0 1377534 -395.12217 -395.12217 8.3999233e-10 -2.1394982e-09 2.7632655e-09 1.8962097e-09 -395.12217 0 Loop time of 1.15339 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121663141 -395.122169774 -395.122169774 Force two-norm initial, final = 0.260916 5.11272e-12 Force max component initial, final = 0.206502 3.31986e-12 Final line search alpha, max atom move = 1 3.31986e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 86.99 Neigh | 0.021979 | 0.021979 | 0.021979 | 0.0 | 1.91 Comm | 0.031902 | 0.031902 | 0.031902 | 0.0 | 2.77 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Other | | 0.095 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 Neighbor list builds = 40 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 : 1377534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377534 -395.14865 -395.14865 -34.246759 18.671161 27.667673 -149.07911 -395.14865 0 1377600 -395.149 -395.149 -11.647866 -17.442188 -4.7957387 -12.70567 -395.149 0 1377700 -395.149 -395.149 -0.14208286 -0.37552677 -0.070024324 0.019302512 -395.149 0 1377800 -395.149 -395.149 0.0022574574 0.0023619004 0.0041244619 0.00028601009 -395.149 0 1377900 -395.149 -395.149 4.9203902e-05 3.2555557e-05 3.1831692e-05 8.3224458e-05 -395.149 0 1378000 -395.149 -395.149 1.9968983e-07 3.5707742e-07 -6.1101948e-08 3.0309403e-07 -395.149 0 1378079 -395.149 -395.149 -1.1442733e-09 -2.9138262e-09 -1.1835731e-09 6.6457929e-10 -395.149 0 Loop time of 0.881154 on 1 procs for 545 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148647044 -395.149004163 -395.149004163 Force two-norm initial, final = 0.188602 7.12604e-12 Force max component initial, final = 0.179106 3.50015e-12 Final line search alpha, max atom move = 1 3.50015e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72459 | 0.72459 | 0.72459 | 0.0 | 82.23 Neigh | 0.033863 | 0.033863 | 0.033863 | 0.0 | 3.84 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 4.41 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.06 Other | | 0.08313 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 62 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 : 1378079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378079 -395.17145 -395.17145 -49.748935 -78.416617 32.756281 -103.58647 -395.17145 0 1378100 -395.17157 -395.17157 1.0145849 -3.4177268 3.4638197 2.9976618 -395.17157 0 1378200 -395.17159 -395.17159 0.52133385 0.7057145 0.33790924 0.52037782 -395.17159 0 1378300 -395.17159 -395.17159 0.043935204 -0.25527949 0.25649337 0.13059173 -395.17159 0 1378400 -395.17159 -395.17159 -0.00010331637 0.00089500504 0.0005892965 -0.0017942507 -395.17159 0 1378500 -395.17159 -395.17159 1.0652837e-06 -9.1662006e-05 -0.0003363814 0.00043123926 -395.17159 0 1378540 -395.17159 -395.17159 1.8470067e-07 9.447829e-06 4.5094385e-06 -1.3403165e-05 -395.17159 0 Loop time of 0.713742 on 1 procs for 461 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 = -395.171452933 -395.171590529 -395.171590529 Force two-norm initial, final = 0.162915 2.31674e-08 Force max component initial, final = 0.124438 1.61015e-08 Final line search alpha, max atom move = 1 1.61015e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62063 | 0.62063 | 0.62063 | 0.0 | 86.95 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 3.23 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 3.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.04559 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24032 ave 24032 max 24032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24032 Ave neighs/atom = 207.172 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378540 -395.18766 -395.18766 -54.895121 -163.45469 39.424928 -40.655603 -395.18766 0 1378600 -395.1877 -395.1877 -0.67538435 -0.4358343 0.79044128 -2.38076 -395.1877 0 1378700 -395.1877 -395.1877 0.77480335 0.59928744 1.2384494 0.48667323 -395.1877 0 1378800 -395.1877 -395.1877 -0.097912182 0.034125535 -0.42472796 0.096865884 -395.1877 0 1378900 -395.1877 -395.1877 -0.028902528 -0.57547204 -0.35238225 0.84114671 -395.1877 0 1379000 -395.1877 -395.1877 0.0093324135 0.024499207 -0.0020162083 0.0055142413 -395.1877 0 1379100 -395.1877 -395.1877 -0.0004050116 0.003403847 0.0058136571 -0.010432539 -395.1877 0 1379200 -395.1877 -395.1877 -0.0053882292 -0.0030432281 -0.010891362 -0.0022300976 -395.1877 0 1379300 -395.1877 -395.1877 -0.00012842582 -0.00023362408 -1.0500487e-05 -0.0001411529 -395.1877 0 1379400 -395.1877 -395.1877 -1.1822195e-08 -2.7877561e-07 1.1389967e-07 1.2940936e-07 -395.1877 0 1379500 -395.1877 -395.1877 2.2892091e-09 7.0659867e-09 1.2583157e-09 -1.4566752e-09 -395.1877 0 1379512 -395.1877 -395.1877 2.5389385e-09 -9.6368346e-09 2.2692032e-08 -5.4383815e-09 -395.1877 0 Loop time of 1.13311 on 1 procs for 972 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187662892 -395.187700418 -395.187700418 Force two-norm initial, final = 0.208007 3.06036e-11 Force max component initial, final = 0.19634 2.72517e-11 Final line search alpha, max atom move = 1 2.72517e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 88.54 Neigh | 0.0032463 | 0.0032463 | 0.0032463 | 0.0 | 0.29 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 2.71 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.08 Other | | 0.09473 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 1379512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379512 -395.19209 -395.19209 -42.17853 -204.34263 48.520586 29.286456 -395.19209 0 1379600 -395.19222 -395.19222 -1.4503648 -0.68006559 -1.3664538 -2.3045751 -395.19222 0 1379700 -395.19222 -395.19222 -0.62866198 -0.087554399 -1.1596103 -0.63882122 -395.19222 0 1379800 -395.19222 -395.19222 -0.38846646 -0.52520736 -0.50117042 -0.1390216 -395.19222 0 1379900 -395.19222 -395.19222 0.015546674 0.11888667 0.043834706 -0.11608135 -395.19222 0 1380000 -395.19222 -395.19222 7.769474e-06 0.00013627608 0.00010617634 -0.000219144 -395.19222 0 1380010 -395.19222 -395.19222 -0.00033914143 -0.00013395784 -0.00059271423 -0.00029075222 -395.19222 0 Loop time of 0.881843 on 1 procs for 498 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192085346 -395.19221689 -395.19221689 Force two-norm initial, final = 0.256678 1.34252e-06 Force max component initial, final = 0.245437 7.11762e-07 Final line search alpha, max atom move = 1 7.11762e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75624 | 0.75624 | 0.75624 | 0.0 | 85.76 Neigh | 0.012248 | 0.012248 | 0.012248 | 0.0 | 1.39 Comm | 0.039773 | 0.039773 | 0.039773 | 0.0 | 4.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.07284 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 1380010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380010 -395.18025 -395.18025 3.5116915 -141.58803 42.000282 110.12282 -395.18025 0 1380100 -395.1806 -395.1806 0.39457172 0.2509052 0.65999781 0.27281216 -395.1806 0 1380200 -395.1806 -395.1806 0.22306421 0.091870686 0.40922199 0.16809995 -395.1806 0 1380300 -395.1806 -395.1806 0.70723342 -0.045770329 1.1104806 1.05699 -395.1806 0 1380400 -395.1806 -395.1806 0.0088427887 0.090668366 -0.049803378 -0.014336622 -395.1806 0 1380500 -395.1806 -395.1806 2.7236679e-05 0.0012478405 -0.0011693386 3.2081264e-06 -395.1806 0 1380600 -395.1806 -395.1806 0.00014238159 0.00028174843 3.9381015e-05 0.00010601533 -395.1806 0 1380700 -395.1806 -395.1806 -4.0150841e-08 -2.0178942e-08 -5.5621714e-08 -4.4651867e-08 -395.1806 0 1380800 -395.1806 -395.1806 6.6388171e-10 -2.2697665e-09 8.740026e-10 3.387409e-09 -395.1806 0 1380873 -395.1806 -395.1806 1.2995663e-09 2.4502065e-09 6.0811214e-10 8.4038041e-10 -395.1806 0 Loop time of 1.34714 on 1 procs for 863 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.18024789 -395.180603739 -395.180603739 Force two-norm initial, final = 0.22893 4.41116e-12 Force max component initial, final = 0.170054 2.94357e-12 Final line search alpha, max atom move = 1 2.94357e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 86.87 Neigh | 0.016285 | 0.016285 | 0.016285 | 0.0 | 1.21 Comm | 0.033316 | 0.033316 | 0.033316 | 0.0 | 2.47 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.08 Other | | 0.1259 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380873 -395.15251 -395.15251 47.512004 -53.438942 8.0689716 187.90598 -395.15251 0 1380900 -395.15315 -395.15315 -1.2386605 2.6314627 -7.0367978 0.68935365 -395.15315 0 1381000 -395.15319 -395.15319 -1.9607237 -1.5710313 2.0651852 -6.376325 -395.15319 0 1381100 -395.15319 -395.15319 0.10255887 0.13266917 -0.046041778 0.22104922 -395.15319 0 1381200 -395.15319 -395.15319 0.011685356 0.00056067093 -0.013664344 0.048159741 -395.15319 0 1381300 -395.15319 -395.15319 0.0021322061 0.0015754389 0.0018073799 0.0030137996 -395.15319 0 1381400 -395.15319 -395.15319 2.188632e-06 -6.3921083e-08 5.2240499e-06 1.4057671e-06 -395.15319 0 1381500 -395.15319 -395.15319 5.9462419e-10 -3.891465e-09 -7.6575786e-10 6.4410954e-09 -395.15319 0 1381523 -395.15319 -395.15319 -1.2781838e-08 -1.2304672e-08 -2.3409745e-08 -2.6310963e-09 -395.15319 0 Loop time of 1.15913 on 1 procs for 650 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152513675 -395.153192902 -395.153192902 Force two-norm initial, final = 0.24849 3.32497e-11 Force max component initial, final = 0.225687 2.81181e-11 Final line search alpha, max atom move = 1 2.81181e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 86.87 Neigh | 0.025832 | 0.025832 | 0.025832 | 0.0 | 2.23 Comm | 0.037291 | 0.037291 | 0.037291 | 0.0 | 3.22 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.0881 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 1381523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381523 -395.11308 -395.11308 81.429991 0.58446691 -35.182895 278.8884 -395.11308 0 1381600 -395.11439 -395.11439 1.5784192 1.4561393 1.9701549 1.3089633 -395.11439 0 1381700 -395.1144 -395.1144 0.46992561 1.3956627 0.22306571 -0.20895161 -395.1144 0 1381800 -395.1144 -395.1144 0.89248864 2.2880459 -0.18423222 0.57365227 -395.1144 0 1381900 -395.1144 -395.1144 0.38438606 0.39741672 0.191844 0.56389744 -395.1144 0 1382000 -395.1144 -395.1144 -0.14054902 -0.037563087 -0.12395349 -0.26013049 -395.1144 0 1382100 -395.1144 -395.1144 -0.019274759 -0.071160981 -0.033111372 0.046448077 -395.1144 0 1382200 -395.1144 -395.1144 -0.018185752 -0.009467916 -0.013233978 -0.031855362 -395.1144 0 1382300 -395.1144 -395.1144 0.0003305249 0.0020266052 -8.6690817e-05 -0.00094833966 -395.1144 0 1382400 -395.1144 -395.1144 -0.00059215014 -0.00071986716 -0.00046568811 -0.00059089514 -395.1144 0 1382500 -395.1144 -395.1144 1.884291e-07 7.4902123e-06 -3.0124775e-05 2.319985e-05 -395.1144 0 1382600 -395.1144 -395.1144 1.2751726e-08 -3.3891479e-08 -7.485422e-08 1.4700088e-07 -395.1144 0 1382700 -395.1144 -395.1144 -3.3943361e-09 -1.4834685e-08 -2.229181e-09 6.8808578e-09 -395.1144 0 1382702 -395.1144 -395.1144 9.7543645e-09 1.5976492e-08 8.4382213e-09 4.84838e-09 -395.1144 0 Loop time of 1.67971 on 1 procs for 1179 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113081766 -395.114404451 -395.114404451 Force two-norm initial, final = 0.35425 2.46145e-11 Force max component initial, final = 0.334986 1.91936e-11 Final line search alpha, max atom move = 1 1.91936e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4096 | 1.4096 | 1.4096 | 0.0 | 83.92 Neigh | 0.087356 | 0.087356 | 0.087356 | 0.0 | 5.20 Comm | 0.044671 | 0.044671 | 0.044671 | 0.0 | 2.66 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0013471 | 0.0013471 | 0.0013471 | 0.0 | 0.08 Other | | 0.1365 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382702 -395.06971 -395.06971 110.25122 53.183073 -71.320284 348.89088 -395.06971 0 1382800 -395.07158 -395.07158 3.2860448 -14.353186 13.876752 10.334568 -395.07158 0 1382900 -395.07159 -395.07159 0.10229598 1.2198577 -0.8890983 -0.023871438 -395.07159 0 1383000 -395.07159 -395.07159 -0.3223606 0.16598045 -0.61945794 -0.51360432 -395.07159 0 1383100 -395.07159 -395.07159 0.035526455 0.1829407 -0.15787178 0.081510453 -395.07159 0 1383200 -395.07159 -395.07159 0.0059121407 0.0097194751 0.00082486401 0.007192083 -395.07159 0 1383300 -395.07159 -395.07159 0.00041033385 0.0017412599 0.00046555591 -0.00097581429 -395.07159 0 1383400 -395.07159 -395.07159 0.00045273073 0.0030308557 -0.00012685458 -0.001545809 -395.07159 0 1383500 -395.07159 -395.07159 -1.1983571e-07 8.987408e-09 -6.1398751e-08 -3.0709578e-07 -395.07159 0 1383600 -395.07159 -395.07159 -2.2095991e-08 -2.4698257e-08 -1.7835812e-08 -2.3753904e-08 -395.07159 0 1383689 -395.07159 -395.07159 7.8903234e-10 2.1019571e-09 3.3338497e-10 -6.8245096e-11 -395.07159 0 Loop time of 1.26349 on 1 procs for 987 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069708084 -395.071593857 -395.071593857 Force two-norm initial, final = 0.450178 3.98348e-12 Force max component initial, final = 0.419122 2.52545e-12 Final line search alpha, max atom move = 1 2.52545e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 84.92 Neigh | 0.045486 | 0.045486 | 0.045486 | 0.0 | 3.60 Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 2.86 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.1076 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 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 : 1383689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383689 -395.02642 -395.02642 72.410656 38.538391 -96.234843 274.92842 -395.02642 0 1383700 -395.02726 -395.02726 -132.89782 -99.555173 -140.10646 -159.03184 -395.02726 0 1383800 -395.02749 -395.02749 -1.8601097 -1.7547951 -3.136773 -0.68876088 -395.02749 0 1383900 -395.02749 -395.02749 0.15907982 0.59801961 -0.12209884 0.0013187016 -395.02749 0 1384000 -395.02749 -395.02749 0.0152626 -0.027974493 -0.002177626 0.075939917 -395.02749 0 1384100 -395.02749 -395.02749 -0.12145989 -0.23657176 -0.15608084 0.028272924 -395.02749 0 1384200 -395.02749 -395.02749 0.00020469527 7.0317252e-05 5.6471555e-05 0.00048729702 -395.02749 0 1384300 -395.02749 -395.02749 5.8382714e-07 -4.8650617e-06 3.3090514e-06 3.3074917e-06 -395.02749 0 1384400 -395.02749 -395.02749 1.2069132e-07 1.0738937e-07 1.4193117e-07 1.1275341e-07 -395.02749 0 1384500 -395.02749 -395.02749 6.5618778e-08 7.7533193e-08 5.2098608e-08 6.7224532e-08 -395.02749 0 1384600 -395.02749 -395.02749 -5.0036595e-09 -7.9751683e-09 -1.6910987e-09 -5.3447114e-09 -395.02749 0 1384642 -395.02749 -395.02749 -6.8062081e-10 -5.1195384e-10 -9.1304258e-10 -6.16866e-10 -395.02749 0 Loop time of 1.21087 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.026418232 -395.027494896 -395.027494896 Force two-norm initial, final = 0.365322 1.68744e-12 Force max component initial, final = 0.330326 1.09736e-12 Final line search alpha, max atom move = 1 1.09736e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 85.91 Neigh | 0.030031 | 0.030031 | 0.030031 | 0.0 | 2.48 Comm | 0.034291 | 0.034291 | 0.034291 | 0.0 | 2.83 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.09 Other | | 0.105 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 1384642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384642 -394.98203 -394.98203 52.982346 28.935994 -91.791586 221.80263 -394.98203 0 1384700 -394.98266 -394.98266 9.7682444 5.3038261 8.3206554 15.680252 -394.98266 0 1384800 -394.98267 -394.98267 -0.15795992 -0.32032027 0.092182862 -0.24574236 -394.98267 0 1384900 -394.98267 -394.98267 0.01541609 0.0076602274 0.1080904 -0.069502359 -394.98267 0 1385000 -394.98267 -394.98267 0.043774558 0.099880385 0.030028473 0.0014148156 -394.98267 0 1385100 -394.98267 -394.98267 -0.00065662794 -0.0011806749 -0.0018223353 0.0010331264 -394.98267 0 1385200 -394.98267 -394.98267 -0.00047025295 -0.00034937944 -0.0007264188 -0.00033496061 -394.98267 0 1385300 -394.98267 -394.98267 -5.4947975e-06 4.3140118e-06 -9.9865611e-06 -1.0811843e-05 -394.98267 0 1385400 -394.98267 -394.98267 -2.2411844e-08 1.806806e-08 -5.3830327e-08 -3.1473266e-08 -394.98267 0 1385500 -394.98267 -394.98267 -5.9974797e-10 -1.3579267e-08 -9.2506869e-10 1.2705092e-08 -394.98267 0 1385560 -394.98267 -394.98267 -2.2816675e-09 -3.5466136e-09 -3.2727167e-09 -2.5672389e-11 -394.98267 0 Loop time of 1.16891 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982028023 -394.982671809 -394.982671809 Force two-norm initial, final = 0.298869 6.59509e-12 Force max component initial, final = 0.266524 4.26189e-12 Final line search alpha, max atom move = 1 4.26189e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 85.89 Neigh | 0.028957 | 0.028957 | 0.028957 | 0.0 | 2.48 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 2.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.1017 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 48 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 : 1385560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385560 -394.94006 -394.94006 63.201813 38.651134 -58.528051 209.48236 -394.94006 0 1385600 -394.94054 -394.94054 2.0409069 2.0135038 -2.8014906 6.9107075 -394.94054 0 1385700 -394.94057 -394.94057 -0.19541779 0.30117559 -0.6959386 -0.19149035 -394.94057 0 1385800 -394.94057 -394.94057 0.18930703 -0.19168303 0.9257404 -0.16613628 -394.94057 0 1385900 -394.94057 -394.94057 0.029061154 -0.24359908 0.064128958 0.26665358 -394.94057 0 1386000 -394.94057 -394.94057 -0.087960263 -0.10624287 -0.083578253 -0.074059669 -394.94057 0 1386100 -394.94057 -394.94057 0.01600143 0.015276514 0.0038246218 0.028903154 -394.94057 0 1386200 -394.94057 -394.94057 0.0076035068 0.0097442007 0.010185803 0.002880517 -394.94057 0 1386300 -394.94057 -394.94057 -0.0010620056 -0.0012409144 -0.00089866384 -0.0010464386 -394.94057 0 1386400 -394.94057 -394.94057 -9.0092463e-05 -0.00010285619 -0.00010731648 -6.0104715e-05 -394.94057 0 1386500 -394.94057 -394.94057 4.2030551e-07 6.797055e-07 6.8075774e-07 -9.9546707e-08 -394.94057 0 1386510 -394.94057 -394.94057 -6.6274003e-07 -3.9172932e-07 -9.4742907e-07 -6.4906169e-07 -394.94057 0 Loop time of 1.50747 on 1 procs for 950 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.94005652 -394.940566831 -394.940566831 Force two-norm initial, final = 0.27187 1.74952e-09 Force max component initial, final = 0.251741 1.13885e-09 Final line search alpha, max atom move = 1 1.13885e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 87.79 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 1.42 Comm | 0.041439 | 0.041439 | 0.041439 | 0.0 | 2.75 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.07 Other | | 0.1198 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 44 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 : 1386510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386510 -394.90528 -394.90528 74.497796 45.508495 -26.87383 204.85872 -394.90528 0 1386600 -394.90569 -394.90569 -1.4354182 -2.9159196 -4.1969082 2.8065733 -394.90569 0 1386700 -394.90569 -394.90569 0.0371413 0.5269557 0.002209796 -0.4177416 -394.90569 0 1386800 -394.90569 -394.90569 -0.079425761 -0.17369061 -0.043672896 -0.02091378 -394.90569 0 1386900 -394.90569 -394.90569 -0.012869732 0.010251862 -0.015912165 -0.032948891 -394.90569 0 1387000 -394.90569 -394.90569 -2.7222735e-05 -0.0028200895 0.00032874444 0.0024096769 -394.90569 0 1387100 -394.90569 -394.90569 -1.9453114e-05 -6.8861231e-05 2.4785033e-06 8.0233855e-06 -394.90569 0 1387200 -394.90569 -394.90569 -1.1060776e-06 -1.0622072e-06 -7.2053282e-07 -1.5354928e-06 -394.90569 0 1387300 -394.90569 -394.90569 -5.7214877e-09 -1.7328872e-08 -4.2945382e-10 5.938629e-10 -394.90569 0 1387319 -394.90569 -394.90569 3.7543505e-08 5.2065874e-08 1.3960521e-08 4.6604121e-08 -394.90569 0 Loop time of 1.34464 on 1 procs for 809 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905282845 -394.905692104 -394.905692104 Force two-norm initial, final = 0.258662 8.58677e-11 Force max component initial, final = 0.246211 6.25806e-11 Final line search alpha, max atom move = 1 6.25806e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 87.62 Neigh | 0.024904 | 0.024904 | 0.024904 | 0.0 | 1.85 Comm | 0.029607 | 0.029607 | 0.029607 | 0.0 | 2.20 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.1109 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 1387319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387319 -394.88156 -394.88156 77.717836 44.508824 -2.1348159 190.7795 -394.88156 0 1387400 -394.88183 -394.88183 0.16883145 2.8577113 3.0030078 -5.3542247 -394.88183 0 1387500 -394.88184 -394.88184 -0.048961278 -0.53326922 0.01860748 0.3677779 -394.88184 0 1387600 -394.88184 -394.88184 0.066426326 -0.29612936 0.31797751 0.17743083 -394.88184 0 1387700 -394.88184 -394.88184 0.097278759 -0.020247995 -0.0059529833 0.31803726 -394.88184 0 1387800 -394.88184 -394.88184 -0.019259505 -0.00053398575 -0.029726054 -0.027518475 -394.88184 0 1387900 -394.88184 -394.88184 -0.00047856548 -0.00095448908 0.00010266105 -0.0005838684 -394.88184 0 1388000 -394.88184 -394.88184 7.5137682e-07 -4.4610528e-05 2.1133638e-05 2.573102e-05 -394.88184 0 1388100 -394.88184 -394.88184 9.1113007e-09 3.4172707e-08 1.2242373e-07 -1.2926254e-07 -394.88184 0 1388200 -394.88184 -394.88184 2.3735835e-10 9.4922225e-10 -1.0770104e-10 -1.2944615e-10 -394.88184 0 1388215 -394.88184 -394.88184 1.2300317e-09 7.7941494e-10 2.0126684e-09 8.980117e-10 -394.88184 0 Loop time of 1.49654 on 1 procs for 896 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881558031 -394.881836338 -394.881836338 Force two-norm initial, final = 0.237827 2.95358e-12 Force max component initial, final = 0.229319 2.41978e-12 Final line search alpha, max atom move = 1 2.41978e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 84.85 Neigh | 0.035372 | 0.035372 | 0.035372 | 0.0 | 2.36 Comm | 0.057466 | 0.057466 | 0.057466 | 0.0 | 3.84 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.07 Other | | 0.1327 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 Neighbor list builds = 46 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 : 1388215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388215 -394.87112 -394.87112 69.641351 31.82274 20.11765 156.98366 -394.87112 0 1388300 -394.87126 -394.87126 0.10740796 0.086318559 0.90339257 -0.66748726 -394.87126 0 1388400 -394.87126 -394.87126 0.38795957 0.77283464 0.14142018 0.24962388 -394.87126 0 1388500 -394.87126 -394.87126 0.22731629 0.57841443 -0.047745232 0.15127966 -394.87126 0 1388600 -394.87126 -394.87126 -0.019756578 -0.093874801 -0.049635023 0.084240089 -394.87126 0 1388700 -394.87126 -394.87126 0.0032183374 0.0019137754 0.0033311096 0.0044101272 -394.87126 0 1388800 -394.87126 -394.87126 6.8835802e-07 2.9227324e-05 1.024932e-05 -3.741157e-05 -394.87126 0 1388900 -394.87126 -394.87126 -9.2947018e-08 -1.4387204e-07 -9.9399778e-08 -3.5569232e-08 -394.87126 0 1388911 -394.87126 -394.87126 -1.0129242e-08 1.2069499e-08 2.2135136e-08 -6.4592362e-08 -394.87126 0 Loop time of 0.883058 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871120502 -394.871259595 -394.871259595 Force two-norm initial, final = 0.195007 1.81382e-10 Force max component initial, final = 0.18872 7.7647e-11 Final line search alpha, max atom move = 1 7.7647e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75828 | 0.75828 | 0.75828 | 0.0 | 85.87 Neigh | 0.022334 | 0.022334 | 0.022334 | 0.0 | 2.53 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.83 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.07656 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 44 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 : 1388911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388911 -394.87415 -394.87415 47.434044 2.8178305 41.330763 98.153538 -394.87415 0 1389000 -394.87421 -394.87421 2.5045255 3.2446035 2.400365 1.8686079 -394.87421 0 1389100 -394.87422 -394.87422 0.64510013 0.55068956 0.74081597 0.64379487 -394.87422 0 1389200 -394.87422 -394.87422 -0.003467461 -0.0032982245 -0.0059706642 -0.0011334944 -394.87422 0 1389300 -394.87422 -394.87422 -5.1744188e-07 1.2094597e-05 -1.4778834e-05 1.1319106e-06 -394.87422 0 1389400 -394.87422 -394.87422 -7.7949255e-09 3.3582342e-09 -6.1479828e-08 3.4736817e-08 -394.87422 0 1389500 -394.87422 -394.87422 2.4470192e-09 7.7952083e-09 3.5946227e-10 -8.136129e-10 -394.87422 0 1389533 -394.87422 -394.87422 1.3039047e-09 6.9181521e-10 1.2963787e-09 1.9235203e-09 -394.87422 0 Loop time of 0.774255 on 1 procs for 622 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.874153307 -394.87421526 -394.87421526 Force two-norm initial, final = 0.129611 3.51412e-12 Force max component initial, final = 0.118009 2.31255e-12 Final line search alpha, max atom move = 1 2.31255e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66494 | 0.66494 | 0.66494 | 0.0 | 85.88 Neigh | 0.018894 | 0.018894 | 0.018894 | 0.0 | 2.44 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 2.85 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.06757 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24085 ave 24085 max 24085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24085 Ave neighs/atom = 207.629 Neighbor list builds = 31 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 : 1389533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389533 -394.88901 -394.88901 19.902346 -31.130461 62.902863 27.934635 -394.88901 0 1389600 -394.88912 -394.88912 0.22323961 -0.20431388 0.78532041 0.08871229 -394.88912 0 1389700 -394.88912 -394.88912 0.64338239 0.66878321 1.5088326 -0.2474686 -394.88912 0 1389800 -394.88912 -394.88912 0.27287726 0.51975164 0.48860566 -0.18972552 -394.88912 0 1389900 -394.88912 -394.88912 -0.0054860577 -0.015512844 0.0022027544 -0.0031480837 -394.88912 0 1390000 -394.88912 -394.88912 -6.7279758e-05 -3.2099575e-05 -7.5030214e-05 -9.4709486e-05 -394.88912 0 1390100 -394.88912 -394.88912 -1.4580157e-05 -1.29108e-05 1.2163271e-05 -4.2992942e-05 -394.88912 0 1390200 -394.88912 -394.88912 -9.1078676e-08 -8.168597e-08 -9.5925745e-08 -9.5624312e-08 -394.88912 0 1390266 -394.88912 -394.88912 1.6874453e-10 -7.866233e-10 5.7332275e-10 7.1953413e-10 -394.88912 0 Loop time of 1.10089 on 1 procs for 733 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.889014375 -394.889122681 -394.889122681 Force two-norm initial, final = 0.0972904 2.06652e-12 Force max component initial, final = 0.0756322 9.45901e-13 Final line search alpha, max atom move = 1 9.45901e-13 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97566 | 0.97566 | 0.97566 | 0.0 | 88.62 Neigh | 0.0045757 | 0.0045757 | 0.0045757 | 0.0 | 0.42 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 2.45 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.08 Other | | 0.09265 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 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 : 1390266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390266 -394.91288 -394.91288 1.9570995 -48.926304 89.571603 -34.774 -394.91288 0 1390300 -394.91312 -394.91312 -0.47565428 0.90483241 -1.0929522 -1.238843 -394.91312 0 1390400 -394.91313 -394.91313 0.41539536 0.27524488 0.48169602 0.48924517 -394.91313 0 1390462 -394.91313 -394.91313 0.0072664796 0.0026057486 0.02353551 -0.0043418197 -394.91313 0 Loop time of 0.335657 on 1 procs for 196 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912884155 -394.913125582 -394.913125582 Force two-norm initial, final = 0.138465 6.02182e-05 Force max component initial, final = 0.107698 2.82934e-05 Final line search alpha, max atom move = 1 2.82934e-05 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26964 | 0.26964 | 0.26964 | 0.0 | 80.33 Neigh | 0.019532 | 0.019532 | 0.019532 | 0.0 | 5.82 Comm | 0.015482 | 0.015482 | 0.015482 | 0.0 | 4.61 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.07 Other | | 0.03072 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 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 : 1390462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390462 -394.94225 -394.94225 -7.0512258 -46.960324 117.74653 -91.939883 -394.94225 0 1390500 -394.94265 -394.94265 33.478452 58.558191 11.317131 30.560035 -394.94265 0 1390600 -394.94268 -394.94268 0.10030017 -0.0050548634 0.29604296 0.0099124066 -394.94268 0 1390700 -394.94268 -394.94268 0.5810842 -0.13238569 1.0901208 0.78551747 -394.94268 0 1390800 -394.94268 -394.94268 0.12524001 0.14802966 0.03194192 0.19574845 -394.94268 0 1390900 -394.94268 -394.94268 0.0092385542 0.071000149 -0.053752099 0.010467612 -394.94268 0 1391000 -394.94268 -394.94268 -0.00076832019 -0.0030700014 0.0038073859 -0.0030423451 -394.94268 0 1391098 -394.94268 -394.94268 -0.025666277 -0.026975569 -0.022395047 -0.027628216 -394.94268 0 Loop time of 1.03807 on 1 procs for 636 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942249889 -394.942678948 -394.942678948 Force two-norm initial, final = 0.197629 5.57109e-05 Force max component initial, final = 0.14157 3.32212e-05 Final line search alpha, max atom move = 1 3.32212e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86345 | 0.86345 | 0.86345 | 0.0 | 83.18 Neigh | 0.036971 | 0.036971 | 0.036971 | 0.0 | 3.56 Comm | 0.033602 | 0.033602 | 0.033602 | 0.0 | 3.24 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.07 Other | | 0.1031 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23865 ave 23865 max 23865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23865 Ave neighs/atom = 205.733 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391098 -394.97427 -394.97427 -35.122188 -49.896591 117.17886 -172.64883 -394.97427 0 1391100 -394.97432 -394.97432 -28.651452 -33.35135 -41.353223 -11.249784 -394.97432 0 1391200 -394.97514 -394.97514 -1.1259016 -1.153104 -0.85393088 -1.3706701 -394.97514 0 1391300 -394.97516 -394.97516 -0.08774029 -0.6589134 0.18117136 0.21452117 -394.97516 0 1391400 -394.97516 -394.97516 0.017581144 0.026750163 0.027085574 -0.0010923051 -394.97516 0 1391500 -394.97516 -394.97516 0.0058971345 -0.016278399 0.0021118511 0.031857952 -394.97516 0 1391600 -394.97516 -394.97516 -0.013211546 -0.031457777 -0.01110121 0.0029243491 -394.97516 0 1391700 -394.97516 -394.97516 -0.0041354385 -0.0027083514 0.0001077325 -0.0098056966 -394.97516 0 1391800 -394.97516 -394.97516 0.0038419395 0.00963916 0.0030817949 -0.0011951365 -394.97516 0 1391900 -394.97516 -394.97516 4.4017641e-07 1.6311721e-08 1.3664318e-06 -6.2214325e-08 -394.97516 0 1392000 -394.97516 -394.97516 4.4817262e-08 -1.3015726e-08 4.3138961e-08 1.0432855e-07 -394.97516 0 1392078 -394.97516 -394.97516 1.9840894e-08 2.5270654e-08 8.4740567e-09 2.5777971e-08 -394.97516 0 Loop time of 1.28351 on 1 procs for 980 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.974268685 -394.975162799 -394.975162799 Force two-norm initial, final = 0.269765 4.51815e-11 Force max component initial, final = 0.207569 3.09962e-11 Final line search alpha, max atom move = 1 3.09962e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.109 | 1.109 | 1.109 | 0.0 | 86.40 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.03 Comm | 0.035391 | 0.035391 | 0.035391 | 0.0 | 2.76 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.08 Other | | 0.1118 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23868 ave 23868 max 23868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23868 Ave neighs/atom = 205.759 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392078 -395.00895 -395.00895 -92.500432 -68.011225 82.111919 -291.60199 -395.00895 0 1392100 -395.01066 -395.01066 -4.9500386 -0.94591131 4.4802562 -18.384461 -395.01066 0 1392200 -395.01093 -395.01093 -2.812342 0.30942175 -3.3774148 -5.3690329 -395.01093 0 1392300 -395.01094 -395.01094 -0.35261826 -1.2413579 -0.070916784 0.2544199 -395.01094 0 1392400 -395.01094 -395.01094 -0.21454484 0.011247849 -0.3614104 -0.29347198 -395.01094 0 1392500 -395.01094 -395.01094 0.0012806945 -0.036486984 0.017426539 0.022902528 -395.01094 0 1392600 -395.01094 -395.01094 -0.03011386 -0.047845598 -0.013604381 -0.0288916 -395.01094 0 1392700 -395.01094 -395.01094 -0.00048246874 -0.001406733 0.0022989051 -0.0023395783 -395.01094 0 1392800 -395.01094 -395.01094 -2.6480155e-07 0.00053084925 0.0002574368 -0.00078908046 -395.01094 0 1392900 -395.01094 -395.01094 1.2229516e-07 1.2379673e-07 1.2321246e-07 1.1987629e-07 -395.01094 0 1393000 -395.01094 -395.01094 4.4577353e-09 4.6762361e-09 6.2902997e-09 2.40667e-09 -395.01094 0 1393036 -395.01094 -395.01094 1.128384e-09 -1.2677272e-09 3.1179145e-09 1.5349648e-09 -395.01094 0 Loop time of 1.2959 on 1 procs for 958 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.008952397 -395.010938178 -395.010938178 Force two-norm initial, final = 0.389381 5.0796e-12 Force max component initial, final = 0.350538 3.74633e-12 Final line search alpha, max atom move = 1 3.74633e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 83.65 Neigh | 0.042509 | 0.042509 | 0.042509 | 0.0 | 3.28 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 3.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.08 Other | | 0.1235 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 76 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 : 1393036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393036 -395.04653 -395.04653 -93.904865 -23.203989 30.093284 -288.60389 -395.04653 0 1393100 -395.04807 -395.04807 -2.2687859 -3.466135 0.35901904 -3.6992418 -395.04807 0 1393200 -395.04813 -395.04813 0.16207879 -0.068751534 0.5430292 0.011958713 -395.04813 0 1393300 -395.04813 -395.04813 -0.075233821 -0.10110748 -0.11715629 -0.0074376953 -395.04813 0 1393400 -395.04813 -395.04813 -0.0019555527 0.00079258788 -0.012104913 0.0054456674 -395.04813 0 1393500 -395.04813 -395.04813 -2.428101e-07 -1.9516564e-05 -3.8047404e-05 5.6835538e-05 -395.04813 0 1393600 -395.04813 -395.04813 -1.794424e-07 -1.2972673e-07 -2.3279762e-07 -1.7580284e-07 -395.04813 0 1393700 -395.04813 -395.04813 -2.4184824e-11 -8.269381e-10 -2.054863e-09 2.8092466e-09 -395.04813 0 1393787 -395.04813 -395.04813 -2.0995556e-09 -6.3186322e-10 -9.9684987e-10 -4.6699536e-09 -395.04813 0 Loop time of 0.940051 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.046534614 -395.048127439 -395.048127439 Force two-norm initial, final = 0.364799 5.94403e-12 Force max component initial, final = 0.346848 5.61332e-12 Final line search alpha, max atom move = 1 5.61332e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79254 | 0.79254 | 0.79254 | 0.0 | 84.31 Neigh | 0.038167 | 0.038167 | 0.038167 | 0.0 | 4.06 Comm | 0.027728 | 0.027728 | 0.027728 | 0.0 | 2.95 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.08069 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23902 ave 23902 max 23902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23902 Ave neighs/atom = 206.052 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393787 -395.07855 -395.07855 -55.713868 62.555867 -19.253997 -210.44347 -395.07855 0 1393800 -395.07918 -395.07918 21.087713 8.0300891 15.590144 39.642906 -395.07918 0 1393900 -395.07932 -395.07932 -1.8232539 -0.69374518 -3.3376283 -1.4383881 -395.07932 0 1394000 -395.07932 -395.07932 -0.71209274 -1.2503954 -1.3219674 0.43608456 -395.07932 0 1394100 -395.07932 -395.07932 -0.28262146 -0.16429989 -0.16803935 -0.51552514 -395.07932 0 1394200 -395.07932 -395.07932 -0.017826783 -0.35640387 -0.08846701 0.39139053 -395.07932 0 1394300 -395.07932 -395.07932 -0.0044126165 -0.0049109817 -0.0045804466 -0.0037464212 -395.07932 0 1394400 -395.07932 -395.07932 -9.7119377e-06 -9.4914972e-06 4.6103901e-05 -6.5748217e-05 -395.07932 0 1394500 -395.07932 -395.07932 -4.5621469e-08 -1.2635077e-06 1.2197781e-06 -9.3134896e-08 -395.07932 0 1394600 -395.07932 -395.07932 4.0740434e-08 1.8370384e-07 1.231712e-07 -1.8465373e-07 -395.07932 0 1394676 -395.07932 -395.07932 -1.1658628e-08 -1.2641273e-08 -1.7099135e-08 -5.2354766e-09 -395.07932 0 Loop time of 1.11045 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078551798 -395.079324659 -395.079324659 Force two-norm initial, final = 0.274308 2.64088e-11 Force max component initial, final = 0.25286 2.05434e-11 Final line search alpha, max atom move = 1 2.05434e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94671 | 0.94671 | 0.94671 | 0.0 | 85.25 Neigh | 0.032099 | 0.032099 | 0.032099 | 0.0 | 2.89 Comm | 0.032359 | 0.032359 | 0.032359 | 0.0 | 2.91 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.09809 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1394676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394676 -395.09944 -395.09944 -4.6570908 179.43971 -49.916629 -143.49436 -395.09944 0 1394700 -395.09976 -395.09976 -1.7578157 0.42496964 3.7737192 -9.4721361 -395.09976 0 1394800 -395.09982 -395.09982 1.4023215 -0.38944023 2.4710368 2.1253677 -395.09982 0 1394900 -395.09982 -395.09982 0.78908119 1.7323158 0.57861734 0.056310473 -395.09982 0 1395000 -395.09982 -395.09982 0.70259713 0.094249499 0.56998101 1.4435609 -395.09982 0 1395100 -395.09982 -395.09982 0.0044144487 0.0069090783 0.010030191 -0.0036959228 -395.09982 0 1395200 -395.09982 -395.09982 -0.0017499757 -0.0022280221 -0.0011047617 -0.0019171434 -395.09982 0 1395300 -395.09982 -395.09982 3.3447155e-05 4.4541109e-05 2.6570906e-05 2.9229451e-05 -395.09982 0 1395400 -395.09982 -395.09982 -7.7625116e-07 -3.8070546e-07 -8.8449442e-07 -1.0635536e-06 -395.09982 0 1395500 -395.09982 -395.09982 -5.9432958e-09 7.1008702e-10 -7.8656293e-09 -1.0674345e-08 -395.09982 0 1395600 -395.09982 -395.09982 -3.2768873e-09 -3.5371874e-09 -4.4280538e-09 -1.8654207e-09 -395.09982 0 1395647 -395.09982 -395.09982 -2.8075846e-09 -2.4615668e-09 -6.164717e-09 2.0353007e-10 -395.09982 0 Loop time of 1.19315 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099436875 -395.099817689 -395.099817689 Force two-norm initial, final = 0.28596 8.1908e-12 Force max component initial, final = 0.215578 7.40685e-12 Final line search alpha, max atom move = 1 7.40685e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 86.71 Neigh | 0.01739 | 0.01739 | 0.01739 | 0.0 | 1.46 Comm | 0.033851 | 0.033851 | 0.033851 | 0.0 | 2.84 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.09 Other | | 0.1061 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23955 ave 23955 max 23955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23955 Ave neighs/atom = 206.509 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395647 -395.10929 -395.10929 31.10804 230.53784 -52.84385 -84.36987 -395.10929 0 1395700 -395.10943 -395.10943 2.3380928 -7.3499738 13.891519 0.47273362 -395.10943 0 1395800 -395.10944 -395.10944 0.022084643 0.72797196 0.079111299 -0.74082933 -395.10944 0 1395900 -395.10944 -395.10944 0.75947807 0.62755475 0.71920145 0.93167803 -395.10944 0 1396000 -395.10944 -395.10944 0.106389 0.32399766 0.1437159 -0.14854657 -395.10944 0 1396100 -395.10944 -395.10944 0.0066101156 0.012837945 -0.01715827 0.024150672 -395.10944 0 1396200 -395.10944 -395.10944 4.4101315e-06 0.00042253086 -0.00012637343 -0.00028292704 -395.10944 0 1396300 -395.10944 -395.10944 -6.0861568e-06 -6.8565978e-06 -4.7606066e-06 -6.6412658e-06 -395.10944 0 1396400 -395.10944 -395.10944 -1.8467128e-08 1.3945402e-07 3.0494342e-08 -2.2534974e-07 -395.10944 0 1396500 -395.10944 -395.10944 1.9104101e-08 2.4999848e-08 1.3843597e-08 1.846886e-08 -395.10944 0 1396600 -395.10944 -395.10944 4.3692596e-09 -3.0939303e-09 5.8231037e-09 1.0378605e-08 -395.10944 0 1396700 -395.10944 -395.10944 1.9713962e-09 4.681121e-09 1.7923328e-09 -5.5926505e-10 -395.10944 0 1396765 -395.10944 -395.10944 2.7275259e-10 1.5033173e-09 -4.7809412e-10 -2.069654e-10 -395.10944 0 Loop time of 1.36879 on 1 procs for 1118 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109285804 -395.109442372 -395.109442372 Force two-norm initial, final = 0.302391 2.19211e-12 Force max component initial, final = 0.276952 1.80535e-12 Final line search alpha, max atom move = 1 1.80535e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1914 | 1.1914 | 1.1914 | 0.0 | 87.04 Neigh | 0.014482 | 0.014482 | 0.014482 | 0.0 | 1.06 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 2.84 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.09 Other | | 0.1225 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 1396765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396765 -395.11209 -395.11209 28.805103 170.21807 -48.095435 -35.707324 -395.11209 0 1396800 -395.11213 -395.11213 1.2315378 3.4254353 -2.0546615 2.3238396 -395.11213 0 1396900 -395.11213 -395.11213 0.19690848 0.33838302 -0.0099427488 0.26228517 -395.11213 0 1397000 -395.11213 -395.11213 0.21865176 0.088462096 0.31647647 0.2510167 -395.11213 0 1397100 -395.11213 -395.11213 0.31167814 0.20157536 0.64414869 0.089310362 -395.11213 0 1397200 -395.11213 -395.11213 -0.23146846 0.048175265 -0.29540218 -0.44717847 -395.11213 0 1397300 -395.11213 -395.11213 -0.054259295 -0.044804347 -0.094987776 -0.022985762 -395.11213 0 1397400 -395.11213 -395.11213 -0.016433583 -0.037059502 -0.026336746 0.014095499 -395.11213 0 1397500 -395.11213 -395.11213 0.00087203355 0.0011403317 0.0009999736 0.00047579532 -395.11213 0 1397518 -395.11213 -395.11213 0.00078486148 0.00081418543 0.0010942338 0.0004461652 -395.11213 0 Loop time of 0.936519 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112087536 -395.112129637 -395.112129637 Force two-norm initial, final = 0.216885 2.67594e-06 Force max component initial, final = 0.204489 1.31475e-06 Final line search alpha, max atom move = 1 1.31475e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81632 | 0.81632 | 0.81632 | 0.0 | 87.16 Neigh | 0.0068121 | 0.0068121 | 0.0068121 | 0.0 | 0.73 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 2.86 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.08558 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23997 ave 23997 max 23997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23997 Ave neighs/atom = 206.871 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 : 1397518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397518 -395.11096 -395.11096 17.911208 78.713138 -42.120999 17.141484 -395.11096 0 1397600 -395.11102 -395.11102 -0.42611196 -0.20596465 -0.43481871 -0.63755252 -395.11102 0 1397700 -395.11102 -395.11102 -0.25091262 -0.17317976 -0.18418561 -0.39537247 -395.11102 0 1397800 -395.11102 -395.11102 -0.073907571 -0.04313624 -0.032928867 -0.14565761 -395.11102 0 1397846 -395.11102 -395.11102 -0.090216759 -0.10330222 -0.15131492 -0.016033138 -395.11102 0 Loop time of 0.398047 on 1 procs for 328 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110959977 -395.111023754 -395.111023754 Force two-norm initial, final = 0.11162 0.000243408 Force max component initial, final = 0.0945637 0.000181808 Final line search alpha, max atom move = 1 0.000181808 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34572 | 0.34572 | 0.34572 | 0.0 | 86.85 Neigh | 0.0047588 | 0.0047588 | 0.0047588 | 0.0 | 1.20 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 2.85 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03573 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 1397846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397846 -395.10551 -395.10551 2.0120295 -19.672509 -33.826937 59.535535 -395.10551 0 1397900 -395.1057 -395.1057 0.3917241 0.77112569 0.27430431 0.1297423 -395.1057 0 1398000 -395.1057 -395.1057 0.037438309 0.0023793987 0.082893035 0.027042492 -395.1057 0 1398100 -395.1057 -395.1057 0.18466437 0.34094315 0.031437308 0.18161265 -395.1057 0 1398200 -395.1057 -395.1057 -0.18217172 -0.21248196 -0.21861382 -0.11541939 -395.1057 0 1398272 -395.1057 -395.1057 -0.0026239435 -0.0029276778 -0.030920901 0.025976748 -395.1057 0 Loop time of 0.586713 on 1 procs for 426 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105508763 -395.105700281 -395.105700281 Force two-norm initial, final = 0.0952962 4.94234e-05 Force max component initial, final = 0.0715275 3.71511e-05 Final line search alpha, max atom move = 1 3.71511e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48175 | 0.48175 | 0.48175 | 0.0 | 82.11 Neigh | 0.033263 | 0.033263 | 0.033263 | 0.0 | 5.67 Comm | 0.020154 | 0.020154 | 0.020154 | 0.0 | 3.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.09 Other | | 0.05094 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398272 -395.0916 -395.0916 -30.060756 -135.80227 -30.890433 76.510437 -395.0916 0 1398300 -395.09188 -395.09188 -3.6860975 5.0103151 -13.242455 -2.8261527 -395.09188 0 1398400 -395.09189 -395.09189 0.35733351 0.34965569 0.35260469 0.36974017 -395.09189 0 1398500 -395.09189 -395.09189 0.19361967 0.15612197 0.24737878 0.17735827 -395.09189 0 1398600 -395.09189 -395.09189 0.013571717 -0.089805184 0.034100299 0.096420037 -395.09189 0 1398700 -395.09189 -395.09189 -0.00075876432 0.0014364628 -0.0012486142 -0.0024641416 -395.09189 0 1398800 -395.09189 -395.09189 -0.00023817211 -0.00038039819 -0.00018310579 -0.00015101235 -395.09189 0 1398900 -395.09189 -395.09189 -7.4234867e-08 1.0864873e-06 -3.4823981e-06 2.1732062e-06 -395.09189 0 1398978 -395.09189 -395.09189 3.1310168e-09 4.060503e-09 -4.218755e-10 5.754423e-09 -395.09189 0 Loop time of 0.862501 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091599379 -395.091888436 -395.091888436 Force two-norm initial, final = 0.198064 3.31725e-11 Force max component initial, final = 0.163162 7.35973e-12 Final line search alpha, max atom move = 1 7.35973e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74722 | 0.74722 | 0.74722 | 0.0 | 86.63 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 1.50 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 2.87 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.09 Other | | 0.07663 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 1398978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398978 -395.06482 -395.06482 -58.117669 -225.46286 -46.40942 97.519275 -395.06482 0 1399000 -395.06521 -395.06521 -0.5300947 -1.3304857 4.6896684 -4.9494668 -395.06521 0 1399100 -395.06523 -395.06523 -0.23057423 2.3741792 -0.66622857 -2.3996733 -395.06523 0 1399200 -395.06523 -395.06523 -0.019683276 0.046626374 -0.058561552 -0.047114648 -395.06523 0 1399300 -395.06523 -395.06523 -0.098317221 -0.13442735 -0.12879454 -0.031729772 -395.06523 0 1399400 -395.06523 -395.06523 -0.0092403809 -0.0074312047 -0.0096762926 -0.010613645 -395.06523 0 1399434 -395.06523 -395.06523 -0.00514076 -0.0066108607 -0.0043290206 -0.0044823986 -395.06523 0 Loop time of 0.582274 on 1 procs for 456 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 = -395.064817512 -395.065230784 -395.065230784 Force two-norm initial, final = 0.306822 1.09572e-05 Force max component initial, final = 0.270882 7.94457e-06 Final line search alpha, max atom move = 1 7.94457e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49643 | 0.49643 | 0.49643 | 0.0 | 85.26 Neigh | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.85 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 2.92 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.09 Other | | 0.05159 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1399434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399434 -395.02565 -395.02565 -4.0655686 -151.90993 -60.467596 200.18082 -395.02565 0 1399500 -395.02665 -395.02665 14.046925 19.437008 2.4468085 20.256959 -395.02665 0 1399600 -395.02667 -395.02667 0.79048683 -0.3189881 1.6527435 1.0377051 -395.02667 0 1399700 -395.02667 -395.02667 0.7654025 1.137497 1.2970189 -0.1383084 -395.02667 0 1399800 -395.02667 -395.02667 0.68950545 1.1485477 0.54358961 0.37637907 -395.02667 0 1399900 -395.02667 -395.02667 0.12040492 0.17573682 -0.025150487 0.21062844 -395.02667 0 1400000 -395.02667 -395.02667 0.028352341 0.0321735 0.062888982 -0.010005458 -395.02667 0 1400078 -395.02667 -395.02667 0.017434235 0.034809427 0.024874922 -0.0073816427 -395.02667 0 Loop time of 0.83198 on 1 procs for 644 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025654475 -395.026673992 -395.026673992 Force two-norm initial, final = 0.325143 5.4447e-05 Force max component initial, final = 0.240493 4.18302e-05 Final line search alpha, max atom move = 1 4.18302e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71792 | 0.71792 | 0.71792 | 0.0 | 86.29 Neigh | 0.014403 | 0.014403 | 0.014403 | 0.0 | 1.73 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.87 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.09 Other | | 0.07489 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 24 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 : 1400078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400078 -395.06507 -395.06507 -32.433757 -41.98224 130.22825 -185.54728 -395.06507 0 1400100 -395.06547 -395.06547 -17.376321 9.0393031 -57.65569 -3.512577 -395.06547 0 1400200 -395.06551 -395.06551 0.024192904 0.27352608 -1.0923957 0.89144829 -395.06551 0 1400300 -395.06551 -395.06551 0.27902563 0.31653693 0.52713716 -0.0065971932 -395.06551 0 1400400 -395.06551 -395.06551 0.19588115 0.1092362 0.24241421 0.23599305 -395.06551 0 1400500 -395.06551 -395.06551 -0.045411804 -0.050852447 0.028021082 -0.11340405 -395.06551 0 1400600 -395.06551 -395.06551 -5.1350412e-05 -0.00021954407 -0.00012504824 0.00019054108 -395.06551 0 1400700 -395.06551 -395.06551 -4.3662691e-06 0.00012421616 -1.4238913e-05 -0.00012307606 -395.06551 0 1400800 -395.06551 -395.06551 2.3796963e-06 1.108612e-05 -4.9039893e-06 9.5695837e-07 -395.06551 0 1400900 -395.06551 -395.06551 -1.0366886e-08 1.6941446e-08 -1.9509711e-08 -2.8532394e-08 -395.06551 0 1400911 -395.06551 -395.06551 -1.306172e-08 -2.1572862e-08 6.1516244e-09 -2.3763922e-08 -395.06551 0 Loop time of 1.06439 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065072064 -395.065509404 -395.065509404 Force two-norm initial, final = 0.282277 4.03349e-11 Force max component initial, final = 0.222919 2.85549e-11 Final line search alpha, max atom move = 1 2.85549e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91744 | 0.91744 | 0.91744 | 0.0 | 86.19 Neigh | 0.01889 | 0.01889 | 0.01889 | 0.0 | 1.77 Comm | 0.030557 | 0.030557 | 0.030557 | 0.0 | 2.87 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.09632 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1400911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400911 -395.02296 -395.02296 66.554187 -35.984067 -67.165667 302.81229 -395.02296 0 1401000 -395.02474 -395.02474 -4.9685409 0.1066819 -11.360944 -3.6513606 -395.02474 0 1401100 -395.02475 -395.02475 -1.1360101 0.4066083 -3.0524282 -0.76221042 -395.02475 0 1401200 -395.02475 -395.02475 -0.22353667 -0.079546892 -0.11057158 -0.48049155 -395.02475 0 1401300 -395.02475 -395.02475 -0.41612783 -0.64466985 -0.29373539 -0.30997826 -395.02475 0 1401400 -395.02475 -395.02475 0.003820152 -0.017695257 0.022717917 0.0064377959 -395.02475 0 1401500 -395.02475 -395.02475 0.00081915443 0.00023498917 0.00074061814 0.001481856 -395.02475 0 1401600 -395.02475 -395.02475 0.00053094946 0.0014165053 0.00072796915 -0.0005516261 -395.02475 0 1401700 -395.02475 -395.02475 1.1156386e-06 1.278894e-05 -1.2630559e-05 3.1885353e-06 -395.02475 0 1401800 -395.02475 -395.02475 -8.1342844e-09 -4.4204494e-09 -6.2706727e-09 -1.3711731e-08 -395.02475 0 1401847 -395.02475 -395.02475 -1.7087194e-09 -2.513473e-09 -2.2839305e-09 -3.2875464e-10 -395.02475 0 Loop time of 1.20283 on 1 procs for 936 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 = -395.02296476 -395.02475006 -395.02475006 Force two-norm initial, final = 0.395024 6.26353e-12 Force max component initial, final = 0.363783 3.02025e-12 Final line search alpha, max atom move = 1 3.02025e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 85.45 Neigh | 0.031759 | 0.031759 | 0.031759 | 0.0 | 2.64 Comm | 0.035196 | 0.035196 | 0.035196 | 0.0 | 2.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.08 Other | | 0.1069 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 58 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 : 1401847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401847 -394.98064 -394.98064 97.752039 14.382089 -78.515109 357.38914 -394.98064 0 1401900 -394.98274 -394.98274 -2.3519062 -16.274516 10.032704 -0.8139058 -394.98274 0 1402000 -394.9828 -394.9828 -0.44059012 0.73909533 -0.44532913 -1.6155366 -394.9828 0 1402100 -394.9828 -394.9828 0.38979292 0.53398156 0.49963576 0.13576144 -394.9828 0 1402200 -394.9828 -394.9828 1.5239332 0.053522855 2.7688797 1.7493972 -394.9828 0 1402300 -394.9828 -394.9828 0.23976582 0.22814797 0.29737014 0.19377935 -394.9828 0 1402400 -394.9828 -394.9828 2.219686e-05 0.0001158478 7.4518288e-07 -5.0002398e-05 -394.9828 0 1402439 -394.9828 -394.9828 -4.8208106e-05 -3.0252065e-05 -5.2712743e-06 -0.00010910098 -394.9828 0 Loop time of 0.760355 on 1 procs for 592 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 = -394.980638908 -394.982803909 -394.982803909 Force two-norm initial, final = 0.460447 1.43973e-07 Force max component initial, final = 0.429405 1.31062e-07 Final line search alpha, max atom move = 1 1.31062e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62227 | 0.62227 | 0.62227 | 0.0 | 81.84 Neigh | 0.049588 | 0.049588 | 0.049588 | 0.0 | 6.52 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 3.04 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.08 Other | | 0.06467 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 86 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 : 1402439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402439 -394.93934 -394.93934 79.906834 6.6961747 -69.696246 302.72057 -394.93934 0 1402500 -394.94074 -394.94074 -5.6106227 -6.984505 -7.1012095 -2.7461535 -394.94074 0 1402600 -394.94076 -394.94076 -0.55022545 -0.70467362 -0.20886846 -0.73713428 -394.94076 0 1402700 -394.94076 -394.94076 0.24843907 0.71243706 -0.21869858 0.25157873 -394.94076 0 1402800 -394.94076 -394.94076 -0.041665714 -0.032394534 0.12089994 -0.21350255 -394.94076 0 1402900 -394.94076 -394.94076 -0.0003437806 -0.00053405618 1.9705706e-05 -0.00051699132 -394.94076 0 1403000 -394.94076 -394.94076 -0.00023024302 0.00017507048 -0.00070332294 -0.00016247662 -394.94076 0 1403100 -394.94076 -394.94076 -1.2602981e-06 -1.3708538e-06 -8.0958995e-07 -1.6004507e-06 -394.94076 0 1403200 -394.94076 -394.94076 1.2324631e-08 2.705253e-08 2.3850104e-09 7.5363525e-09 -394.94076 0 1403262 -394.94076 -394.94076 4.0734558e-10 3.7303067e-10 6.7390574e-10 1.7510033e-10 -394.94076 0 Loop time of 1.05637 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939339686 -394.940760317 -394.940760317 Force two-norm initial, final = 0.38911 1.69911e-12 Force max component initial, final = 0.363782 8.10052e-13 Final line search alpha, max atom move = 1 8.10052e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89161 | 0.89161 | 0.89161 | 0.0 | 84.40 Neigh | 0.040332 | 0.040332 | 0.040332 | 0.0 | 3.82 Comm | 0.03121 | 0.03121 | 0.03121 | 0.0 | 2.95 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.08 Other | | 0.09214 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403262 -394.89827 -394.89827 86.878687 25.704139 -46.51308 281.445 -394.89827 0 1403300 -394.89935 -394.89935 -17.795872 -53.411472 13.234055 -13.210198 -394.89935 0 1403400 -394.8994 -394.8994 0.89507501 0.74832074 0.96175387 0.97515043 -394.8994 0 1403500 -394.8994 -394.8994 -0.40309987 -0.3252713 -0.47335508 -0.41067323 -394.8994 0 1403600 -394.8994 -394.8994 0.17124772 0.17187084 0.20428583 0.13758649 -394.8994 0 1403700 -394.8994 -394.8994 -0.0094400824 -0.0075155769 -0.0086852257 -0.012119445 -394.8994 0 1403800 -394.8994 -394.8994 4.7752873e-06 0.00018301107 0.00010826642 -0.00027695163 -394.8994 0 1403900 -394.8994 -394.8994 6.1335454e-06 5.3269757e-06 5.3922147e-06 7.6814458e-06 -394.8994 0 1403911 -394.8994 -394.8994 -3.5969686e-06 -3.4970599e-06 -3.6607392e-06 -3.6331068e-06 -394.8994 0 Loop time of 0.802042 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.898271553 -394.899399578 -394.899399578 Force two-norm initial, final = 0.357099 7.68783e-09 Force max component initial, final = 0.338261 4.40089e-09 Final line search alpha, max atom move = 1 4.40089e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67751 | 0.67751 | 0.67751 | 0.0 | 84.47 Neigh | 0.032077 | 0.032077 | 0.032077 | 0.0 | 4.00 Comm | 0.023314 | 0.023314 | 0.023314 | 0.0 | 2.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.06833 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 60 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 : 1403911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403911 -394.86039 -394.86039 99.407102 55.065524 -23.919776 267.07556 -394.86039 0 1404000 -394.86133 -394.86133 -7.0071471 -8.9937828 -5.6108041 -6.4168544 -394.86133 0 1404100 -394.86134 -394.86134 0.22469103 0.085217288 0.10040783 0.48844797 -394.86134 0 1404200 -394.86134 -394.86134 -0.024963766 -0.025071249 -0.025917053 -0.023902996 -394.86134 0 1404300 -394.86134 -394.86134 0.0007581974 0.00029867873 0.00077131949 0.001204594 -394.86134 0 1404400 -394.86134 -394.86134 4.1633216e-07 -1.752552e-08 -9.0770162e-07 2.1742236e-06 -394.86134 0 1404500 -394.86134 -394.86134 -1.4631451e-09 -2.5485499e-09 -2.2755466e-09 4.3466136e-10 -394.86134 0 1404600 -394.86134 -394.86134 -3.3880796e-09 8.0229851e-09 -1.6156245e-08 -2.0309788e-09 -394.86134 0 1404700 -394.86134 -394.86134 -3.7231014e-11 -8.1690635e-10 -5.6187205e-10 1.2670854e-09 -394.86134 0 1404776 -394.86134 -394.86134 1.0584388e-09 -1.1178724e-09 3.9664178e-10 3.8965471e-09 -394.86134 0 Loop time of 1.11399 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860391768 -394.861337877 -394.861337877 Force two-norm initial, final = 0.33951 4.98207e-12 Force max component initial, final = 0.321039 4.68354e-12 Final line search alpha, max atom move = 1 4.68354e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94854 | 0.94854 | 0.94854 | 0.0 | 85.15 Neigh | 0.035052 | 0.035052 | 0.035052 | 0.0 | 3.15 Comm | 0.031967 | 0.031967 | 0.031967 | 0.0 | 2.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.09 Other | | 0.09725 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 58 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 : 1404776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404776 -394.82901 -394.82901 108.08226 79.950136 -5.1929535 249.4896 -394.82901 0 1404800 -394.82966 -394.82966 14.279302 -24.292968 101.04916 -33.918287 -394.82966 0 1404900 -394.82975 -394.82975 0.17270911 0.31241295 0.084960785 0.1207536 -394.82975 0 1405000 -394.82975 -394.82975 0.0023739138 -0.0026147291 0.055121853 -0.045385383 -394.82975 0 1405100 -394.82975 -394.82975 0.0057698586 -0.023262483 0.040133666 0.00043839301 -394.82975 0 1405200 -394.82975 -394.82975 0.00023957063 0.00022303511 0.00027163368 0.00022404311 -394.82975 0 1405300 -394.82975 -394.82975 -4.8489243e-07 -9.8606875e-07 -5.7973036e-07 1.1112182e-07 -394.82975 0 1405400 -394.82975 -394.82975 -7.9736453e-09 5.7046971e-09 -3.0474827e-08 8.4919446e-10 -394.82975 0 1405437 -394.82975 -394.82975 -7.7861901e-10 -2.1988411e-09 3.0239606e-10 -4.3941202e-10 -394.82975 0 Loop time of 0.82467 on 1 procs for 661 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 = -394.829014937 -394.829754118 -394.829754118 Force two-norm initial, final = 0.32258 3.46856e-12 Force max component initial, final = 0.29995 2.64386e-12 Final line search alpha, max atom move = 1 2.64386e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70281 | 0.70281 | 0.70281 | 0.0 | 85.22 Neigh | 0.026625 | 0.026625 | 0.026625 | 0.0 | 3.23 Comm | 0.023657 | 0.023657 | 0.023657 | 0.0 | 2.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.07069 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 50 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 : 1405437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405437 -394.80689 -394.80689 102.84247 82.637307 5.188509 220.70159 -394.80689 0 1405500 -394.80735 -394.80735 -0.94109564 -0.92407421 -0.76812825 -1.1310845 -394.80735 0 1405600 -394.80737 -394.80737 0.01439556 0.041298468 -0.11892734 0.12081555 -394.80737 0 1405700 -394.80737 -394.80737 0.00083302887 0.0032103437 -0.00028574559 -0.00042551151 -394.80737 0 1405800 -394.80737 -394.80737 2.1336588e-06 1.2181248e-06 2.7756933e-06 2.4071582e-06 -394.80737 0 1405900 -394.80737 -394.80737 -4.0381917e-10 8.4057165e-08 -1.6726013e-07 8.1991507e-08 -394.80737 0 1405913 -394.80737 -394.80737 1.9339046e-08 -3.0048027e-08 -3.4123055e-07 4.2929571e-07 -394.80737 0 Loop time of 0.672156 on 1 procs for 476 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806894604 -394.807366808 -394.807366808 Force two-norm initial, final = 0.287771 6.89327e-10 Force max component initial, final = 0.265389 5.16209e-10 Final line search alpha, max atom move = 1 5.16209e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56511 | 0.56511 | 0.56511 | 0.0 | 84.07 Neigh | 0.027871 | 0.027871 | 0.027871 | 0.0 | 4.15 Comm | 0.019034 | 0.019034 | 0.019034 | 0.0 | 2.83 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.05948 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 48 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 : 1405913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405913 -394.79548 -394.79548 77.556233 55.327018 9.9243631 167.41732 -394.79548 0 1406000 -394.79567 -394.79567 -3.4301816 -3.1709652 -7.4491883 0.3296088 -394.79567 0 1406100 -394.79568 -394.79568 -0.63409485 -1.5126477 -0.4597634 0.070126495 -394.79568 0 1406200 -394.79568 -394.79568 -0.41693398 -0.38428904 -0.74750717 -0.11900573 -394.79568 0 1406300 -394.79568 -394.79568 0.16580175 0.18924892 0.14342579 0.16473054 -394.79568 0 1406400 -394.79568 -394.79568 -0.0022887027 -0.0031943785 -0.0013388756 -0.0023328539 -394.79568 0 1406500 -394.79568 -394.79568 -6.4550717e-05 0.00035062204 8.2848685e-06 -0.00055255906 -394.79568 0 1406600 -394.79568 -394.79568 3.0488918e-06 1.8732297e-06 3.5382452e-06 3.7352005e-06 -394.79568 0 1406700 -394.79568 -394.79568 1.1754862e-08 1.3388482e-08 1.1609333e-08 1.026677e-08 -394.79568 0 1406800 -394.79568 -394.79568 9.3186877e-10 -1.9075844e-09 -7.3440082e-09 1.2047199e-08 -394.79568 0 1406835 -394.79568 -394.79568 -5.6468788e-09 -6.6821224e-09 -7.4719957e-09 -2.7865184e-09 -394.79568 0 Loop time of 1.13975 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.795483812 -394.795678928 -394.795678928 Force two-norm initial, final = 0.214001 1.25609e-11 Force max component initial, final = 0.20135 8.98818e-12 Final line search alpha, max atom move = 1 8.98818e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9845 | 0.9845 | 0.9845 | 0.0 | 86.38 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 1.99 Comm | 0.032049 | 0.032049 | 0.032049 | 0.0 | 2.81 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.09 Other | | 0.09929 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 38 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 : 1406835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406835 -394.79495 -394.79495 37.066159 7.3295047 15.018466 88.850506 -394.79495 0 1406900 -394.795 -394.795 1.2775644 2.7927029 0.24181144 0.79817877 -394.795 0 1407000 -394.795 -394.795 0.6952241 -0.16721997 1.1652481 1.0876442 -394.795 0 1407100 -394.795 -394.795 1.22568 2.5029295 0.21857054 0.95553997 -394.795 0 1407200 -394.795 -394.795 -0.22230796 -1.1173046 2.3983267 -1.947946 -394.795 0 1407300 -394.795 -394.795 0.00052236205 0.0073980168 -0.0083848169 0.0025538863 -394.795 0 1407400 -394.795 -394.795 7.1922117e-05 1.2281833e-05 -0.00022049305 0.00042397757 -394.795 0 1407500 -394.795 -394.795 4.5865303e-05 -4.7955846e-05 8.2091962e-05 0.00010345979 -394.795 0 1407600 -394.795 -394.795 1.5841466e-09 2.2948124e-09 -3.5220998e-08 3.7678626e-08 -394.795 0 1407700 -394.795 -394.795 -3.2843587e-09 -2.5610067e-09 -2.5299522e-09 -4.7621172e-09 -394.795 0 1407737 -394.795 -394.795 -6.6894284e-09 -7.531697e-09 -5.2962785e-09 -7.2403097e-09 -394.795 0 Loop time of 1.16511 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.794952324 -394.795001676 -394.795001676 Force two-norm initial, final = 0.109999 1.41542e-11 Force max component initial, final = 0.106872 9.06003e-12 Final line search alpha, max atom move = 1 9.06003e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 86.84 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 1.35 Comm | 0.032694 | 0.032694 | 0.032694 | 0.0 | 2.81 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.09 Other | | 0.1036 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 26 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 : 1407737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407737 -394.80474 -394.80474 -5.9222299 -41.538679 22.004944 1.7670453 -394.80474 0 1407800 -394.80487 -394.80487 0.015524383 0.23584022 -0.033778737 -0.15548833 -394.80487 0 1407900 -394.80487 -394.80487 -0.16095935 -0.21456806 -0.21000217 -0.058307811 -394.80487 0 1407985 -394.80487 -394.80487 0.0080889804 0.010501753 0.0083576244 0.0054075636 -394.80487 0 Loop time of 0.33386 on 1 procs for 248 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 = -394.804741188 -394.804871799 -394.804871799 Force two-norm initial, final = 0.0677723 2.02294e-05 Force max component initial, final = 0.0499664 1.2633e-05 Final line search alpha, max atom move = 1 1.2633e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28719 | 0.28719 | 0.28719 | 0.0 | 86.02 Neigh | 0.0072441 | 0.0072441 | 0.0072441 | 0.0 | 2.17 Comm | 0.0094926 | 0.0094926 | 0.0094926 | 0.0 | 2.84 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.08 Other | | 0.02959 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407985 -394.82392 -394.82392 -33.341476 -62.597128 36.071267 -73.498567 -394.82392 0 1408000 -394.82426 -394.82426 -13.556402 -11.601326 -12.352304 -16.715575 -394.82426 0 1408100 -394.82429 -394.82429 1.2145712 0.56354386 0.49212732 2.5880423 -394.82429 0 1408200 -394.82429 -394.82429 0.40762837 0.54735493 -0.10018506 0.77571526 -394.82429 0 1408300 -394.82429 -394.82429 0.17262085 0.020553337 0.16760083 0.32970838 -394.82429 0 1408400 -394.82429 -394.82429 0.065678532 0.20648005 0.059410048 -0.068854499 -394.82429 0 1408500 -394.82429 -394.82429 0.0062561385 0.007493017 0.011298808 -2.3409829e-05 -394.82429 0 1408600 -394.82429 -394.82429 0.018107145 0.011463094 0.019524539 0.023333802 -394.82429 0 1408700 -394.82429 -394.82429 -2.8569821e-06 -0.00022771136 9.5116526e-05 0.00012402388 -394.82429 0 1408800 -394.82429 -394.82429 2.5189013e-07 8.9189197e-07 1.0628633e-06 -1.1990848e-06 -394.82429 0 1408900 -394.82429 -394.82429 2.6389425e-08 4.9351422e-08 4.0055213e-08 -1.023836e-08 -394.82429 0 1408938 -394.82429 -394.82429 3.6489125e-09 -2.375999e-09 6.923854e-09 6.3988824e-09 -394.82429 0 Loop time of 1.34183 on 1 procs for 953 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.823917189 -394.824288455 -394.824288455 Force two-norm initial, final = 0.136688 1.23016e-11 Force max component initial, final = 0.0884073 8.32685e-12 Final line search alpha, max atom move = 1 8.32685e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 88.15 Neigh | 0.020727 | 0.020727 | 0.020727 | 0.0 | 1.54 Comm | 0.033225 | 0.033225 | 0.033225 | 0.0 | 2.48 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.08 Other | | 0.1038 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 38 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 : 1408938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408938 -394.85097 -394.85097 -42.783462 -52.146296 56.551543 -132.75563 -394.85097 0 1409000 -394.8516 -394.8516 12.312125 6.5711853 18.967051 11.398138 -394.8516 0 1409100 -394.85161 -394.85161 0.50593002 0.50010656 0.35369232 0.66399118 -394.85161 0 1409200 -394.85161 -394.85161 -0.016713493 -0.020878587 -0.018321932 -0.010939959 -394.85161 0 1409300 -394.85161 -394.85161 0.00051303122 0.00095176992 0.0001484879 0.00043883583 -394.85161 0 1409400 -394.85161 -394.85161 1.6331208e-05 2.1922221e-05 3.2118754e-05 -5.0473505e-06 -394.85161 0 1409500 -394.85161 -394.85161 -1.6577419e-07 -1.561917e-07 -1.367466e-07 -2.0438427e-07 -394.85161 0 1409566 -394.85161 -394.85161 -2.50755e-08 6.551478e-09 -2.8436562e-08 -5.3341416e-08 -394.85161 0 Loop time of 0.833423 on 1 procs for 628 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850971591 -394.851612258 -394.851612258 Force two-norm initial, final = 0.198036 7.37367e-11 Force max component initial, final = 0.159669 6.41574e-11 Final line search alpha, max atom move = 1 6.41574e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71474 | 0.71474 | 0.71474 | 0.0 | 85.76 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 2.55 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 2.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.08 Other | | 0.07392 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 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 : 1409566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409566 -394.88403 -394.88403 -44.831544 -27.977057 76.620565 -183.13814 -394.88403 0 1409600 -394.88488 -394.88488 4.077047 -3.2476725 28.721174 -13.24236 -394.88488 0 1409700 -394.88494 -394.88494 -0.49515355 -0.78818405 -0.18186171 -0.51541489 -394.88494 0 1409800 -394.88495 -394.88495 0.14732159 0.15434729 0.15735974 0.13025773 -394.88495 0 1409900 -394.88495 -394.88495 0.00045603053 0.00027044044 0.00088577315 0.000211878 -394.88495 0 1409917 -394.88495 -394.88495 -0.00021065788 -0.00010008917 -0.00040397082 -0.00012791365 -394.88495 0 Loop time of 0.466704 on 1 procs for 351 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.884029198 -394.884947298 -394.884947298 Force two-norm initial, final = 0.254788 6.09242e-07 Force max component initial, final = 0.220239 4.85674e-07 Final line search alpha, max atom move = 1 4.85674e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37668 | 0.37668 | 0.37668 | 0.0 | 80.71 Neigh | 0.036828 | 0.036828 | 0.036828 | 0.0 | 7.89 Comm | 0.014563 | 0.014563 | 0.014563 | 0.0 | 3.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.08 Other | | 0.03817 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 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 : 1409917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409917 -394.92158 -394.92158 -55.258879 -14.503555 90.571444 -241.84453 -394.92158 0 1410000 -394.92292 -394.92292 -2.1681779 2.1577274 -6.3642883 -2.2979727 -394.92292 0 1410100 -394.92295 -394.92295 -0.21611187 -0.19980588 -0.27501184 -0.1735179 -394.92295 0 1410200 -394.92295 -394.92295 -0.14219846 -0.14117365 -0.29905629 0.013634565 -394.92295 0 1410300 -394.92295 -394.92295 2.4706045e-05 6.9967413e-05 5.4052116e-05 -4.9901393e-05 -394.92295 0 1410400 -394.92295 -394.92295 3.7046837e-08 5.9321668e-07 1.3909145e-06 -1.8729907e-06 -394.92295 0 1410500 -394.92295 -394.92295 -2.9433651e-08 -4.6150661e-08 -1.6892725e-08 -2.5257568e-08 -394.92295 0 1410600 -394.92295 -394.92295 -4.294248e-09 2.237974e-09 -2.7436733e-09 -1.2377045e-08 -394.92295 0 1410629 -394.92295 -394.92295 -4.4156209e-09 -3.9395635e-09 -5.3799751e-09 -3.9273241e-09 -394.92295 0 Loop time of 1.05466 on 1 procs for 712 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921575853 -394.922947526 -394.922947526 Force two-norm initial, final = 0.325316 9.37212e-12 Force max component initial, final = 0.290798 6.46675e-12 Final line search alpha, max atom move = 1 6.46675e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90539 | 0.90539 | 0.90539 | 0.0 | 85.85 Neigh | 0.040455 | 0.040455 | 0.040455 | 0.0 | 3.84 Comm | 0.031605 | 0.031605 | 0.031605 | 0.0 | 3.00 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.07 Other | | 0.07631 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 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 : 1410629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410629 -394.96364 -394.96364 -90.26796 -25.390638 89.443166 -334.85641 -394.96364 0 1410700 -394.96599 -394.96599 45.877476 31.579126 73.404577 32.648726 -394.96599 0 1410800 -394.96607 -394.96607 -3.2995289 -3.0961408 -4.7269588 -2.0754871 -394.96607 0 1410900 -394.96607 -394.96607 -1.9816137 -1.5997989 -2.0974028 -2.2476394 -394.96607 0 1411000 -394.96607 -394.96607 -0.63478722 -0.80958078 -0.49872344 -0.59605743 -394.96607 0 1411100 -394.96607 -394.96607 -0.0066984479 -0.0068914999 -0.0047440917 -0.0084597522 -394.96607 0 1411200 -394.96607 -394.96607 3.8895263e-06 6.9329837e-06 1.2920581e-05 -8.1849856e-06 -394.96607 0 1411274 -394.96607 -394.96607 3.3801039e-07 -6.3692684e-08 2.623797e-07 8.1534415e-07 -394.96607 0 Loop time of 0.896055 on 1 procs for 645 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.963640268 -394.966074105 -394.966074105 Force two-norm initial, final = 0.434765 2.19223e-09 Force max component initial, final = 0.402567 9.80418e-10 Final line search alpha, max atom move = 1 9.80418e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73053 | 0.73053 | 0.73053 | 0.0 | 81.53 Neigh | 0.063365 | 0.063365 | 0.063365 | 0.0 | 7.07 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 3.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.08 Other | | 0.07411 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23876 ave 23876 max 23876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23876 Ave neighs/atom = 205.828 Neighbor list builds = 111 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 : 1411274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411274 -395.01125 -395.01125 -84.483137 25.106945 66.158085 -344.71444 -395.01125 0 1411300 -395.01323 -395.01323 -70.011076 -63.939021 -89.970918 -56.12329 -395.01323 0 1411400 -395.01343 -395.01343 -3.0792522 -16.744284 8.5583085 -1.0517812 -395.01343 0 1411500 -395.01344 -395.01344 -0.7388525 -0.63930287 -3.397817 1.8205623 -395.01344 0 1411600 -395.01344 -395.01344 -0.01112203 -0.013019392 -0.008611207 -0.01173549 -395.01344 0 1411700 -395.01344 -395.01344 8.7897213e-07 3.7909449e-06 1.8360803e-06 -2.9901088e-06 -395.01344 0 1411800 -395.01344 -395.01344 1.5838795e-08 1.4219037e-09 1.0998301e-08 3.509618e-08 -395.01344 0 1411900 -395.01344 -395.01344 -5.4066874e-09 -4.6704976e-09 -2.3936528e-09 -9.1559117e-09 -395.01344 0 1412000 -395.01344 -395.01344 1.0295086e-08 -1.905953e-09 2.0527275e-08 1.2263936e-08 -395.01344 0 1412048 -395.01344 -395.01344 2.1206446e-09 6.3434292e-09 1.3987176e-09 -1.3802132e-09 -395.01344 0 Loop time of 1.21109 on 1 procs for 774 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.011254722 -395.013436911 -395.013436911 Force two-norm initial, final = 0.439167 8.10489e-12 Force max component initial, final = 0.414308 7.62153e-12 Final line search alpha, max atom move = 1 7.62153e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99968 | 0.99968 | 0.99968 | 0.0 | 82.54 Neigh | 0.081589 | 0.081589 | 0.081589 | 0.0 | 6.74 Comm | 0.029897 | 0.029897 | 0.029897 | 0.0 | 2.47 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.07 Other | | 0.09886 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23886 ave 23886 max 23886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23886 Ave neighs/atom = 205.914 Neighbor list builds = 92 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 : 1412048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412048 -395.05614 -395.05614 -16.122815 151.95733 36.285296 -236.61108 -395.05614 0 1412100 -395.05701 -395.05701 -59.690321 -79.386909 -54.659056 -45.024997 -395.05701 0 1412200 -395.05708 -395.05708 -10.373804 -7.6297214 -6.3667342 -17.124956 -395.05708 0 1412300 -395.05708 -395.05708 -0.0079270403 1.0415711 -1.5541829 0.48883076 -395.05708 0 1412400 -395.05708 -395.05708 -0.20235566 0.017770997 -0.18334724 -0.44149073 -395.05708 0 1412500 -395.05708 -395.05708 -0.0031874795 -0.0032336928 -0.013333249 0.007004503 -395.05708 0 1412600 -395.05708 -395.05708 -0.0040827732 -0.0037055666 -0.0049864144 -0.0035563385 -395.05708 0 1412700 -395.05708 -395.05708 -0.0045377139 0.0025714691 -0.010510893 -0.0056737181 -395.05708 0 1412800 -395.05708 -395.05708 7.9826868e-07 -6.3519907e-05 5.5438136e-05 1.0476577e-05 -395.05708 0 1412900 -395.05708 -395.05708 -4.0552306e-08 -2.8497851e-08 -5.2706238e-08 -4.045283e-08 -395.05708 0 1413000 -395.05708 -395.05708 1.176976e-08 3.0753871e-08 1.1450826e-09 3.4103252e-09 -395.05708 0 1413076 -395.05708 -395.05708 -1.9471625e-09 -2.5529009e-09 -5.2365827e-10 -2.7649283e-09 -395.05708 0 Loop time of 1.58096 on 1 procs for 1028 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.056137869 -395.057082225 -395.057082225 Force two-norm initial, final = 0.349559 5.24878e-12 Force max component initial, final = 0.284318 3.3233e-12 Final line search alpha, max atom move = 1 3.3233e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 84.37 Neigh | 0.052706 | 0.052706 | 0.052706 | 0.0 | 3.33 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 3.70 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.07 Other | | 0.1346 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413076 -395.09024 -395.09024 18.201203 212.392 9.1713056 -166.95969 -395.09024 0 1413100 -395.09067 -395.09067 -16.093448 0.31827089 -33.562759 -15.035855 -395.09067 0 1413200 -395.09073 -395.09073 0.59035672 0.71125606 0.65679 0.40302411 -395.09073 0 1413300 -395.09073 -395.09073 -0.024778913 -0.027837358 -0.022168319 -0.024331061 -395.09073 0 1413400 -395.09073 -395.09073 -0.0012490584 -0.00063486461 -0.0010373757 -0.0020749349 -395.09073 0 1413500 -395.09073 -395.09073 -1.2721819e-07 -2.2861083e-06 -2.7036495e-06 4.6081032e-06 -395.09073 0 1413600 -395.09073 -395.09073 2.5435984e-09 -4.7536971e-09 5.4279805e-10 1.1841694e-08 -395.09073 0 1413621 -395.09073 -395.09073 -6.9619785e-09 -5.9959954e-09 -7.1205655e-09 -7.7693745e-09 -395.09073 0 Loop time of 0.882578 on 1 procs for 545 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090235805 -395.090726146 -395.090726146 Force two-norm initial, final = 0.328871 1.55942e-11 Force max component initial, final = 0.255195 9.33756e-12 Final line search alpha, max atom move = 1 9.33756e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7651 | 0.7651 | 0.7651 | 0.0 | 86.69 Neigh | 0.03281 | 0.03281 | 0.03281 | 0.0 | 3.72 Comm | 0.021614 | 0.021614 | 0.021614 | 0.0 | 2.45 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.06228 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 1413621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413621 -395.11459 -395.11459 1.8295926 144.91975 1.8672643 -141.29824 -395.11459 0 1413700 -395.11493 -395.11493 -0.97469951 -21.655329 15.190872 3.5403578 -395.11493 0 1413800 -395.11493 -395.11493 -1.7343826 -0.67836974 -2.3734849 -2.1512932 -395.11493 0 1413900 -395.11494 -395.11494 -1.1520643 -0.42204843 -1.3109239 -1.7232205 -395.11494 0 1414000 -395.11494 -395.11494 0.13107033 0.12203472 0.070548845 0.20062743 -395.11494 0 1414100 -395.11494 -395.11494 0.0059909167 0.0031876646 0.020240608 -0.005455522 -395.11494 0 1414118 -395.11494 -395.11494 0.0021255074 0.008074373 -2.4306539e-07 -0.0016976077 -395.11494 0 Loop time of 0.781758 on 1 procs for 497 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114590724 -395.1149367 -395.1149367 Force two-norm initial, final = 0.246622 9.98059e-06 Force max component initial, final = 0.174121 9.69853e-06 Final line search alpha, max atom move = 1 9.69853e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64513 | 0.64513 | 0.64513 | 0.0 | 82.52 Neigh | 0.044741 | 0.044741 | 0.044741 | 0.0 | 5.72 Comm | 0.018151 | 0.018151 | 0.018151 | 0.0 | 2.32 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.08 Other | | 0.07302 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 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 : 1414118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414118 -395.1337 -395.1337 -17.545646 49.715771 7.3327547 -109.68546 -395.1337 0 1414200 -395.13387 -395.13387 18.434462 7.550602 29.262454 18.490329 -395.13387 0 1414300 -395.13387 -395.13387 -0.11295423 -0.15151661 -0.023775501 -0.16357057 -395.13387 0 1414400 -395.13387 -395.13387 -0.095433782 -0.1368502 -0.062928442 -0.086522703 -395.13387 0 1414500 -395.13387 -395.13387 0.051301342 0.11330071 0.010622634 0.029980681 -395.13387 0 1414600 -395.13387 -395.13387 0.0010682468 0.0011872462 0.0013777949 0.00063969933 -395.13387 0 1414700 -395.13387 -395.13387 1.1163743e-06 2.9363087e-05 -2.6665876e-05 6.5191222e-07 -395.13387 0 1414800 -395.13387 -395.13387 -4.4478949e-06 -3.26162e-06 -5.3606842e-06 -4.7213804e-06 -395.13387 0 1414900 -395.13387 -395.13387 -2.872904e-08 -3.0761408e-08 -4.692927e-08 -8.4964409e-09 -395.13387 0 1414980 -395.13387 -395.13387 -3.9646922e-09 -1.1899163e-08 1.0497036e-09 -1.044617e-09 -395.13387 0 Loop time of 1.29775 on 1 procs for 862 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133696035 -395.133873051 -395.133873051 Force two-norm initial, final = 0.147657 1.73749e-11 Force max component initial, final = 0.13178 1.42937e-11 Final line search alpha, max atom move = 1 1.42937e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 86.15 Neigh | 0.025597 | 0.025597 | 0.025597 | 0.0 | 1.97 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 2.42 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.08 Other | | 0.1217 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 48 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 : 1414980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414980 -395.14927 -395.14927 -31.448404 -48.402626 13.904584 -59.847169 -395.14927 0 1415000 -395.14929 -395.14929 -1.7462732 -2.4423516 -1.564141 -1.2323271 -395.14929 0 1415100 -395.1493 -395.1493 0.77992916 0.51272645 0.62257487 1.2044862 -395.1493 0 1415200 -395.1493 -395.1493 0.03568329 0.048915569 0.033848065 0.024286236 -395.1493 0 1415300 -395.1493 -395.1493 -0.019881404 -0.016827582 -0.021424346 -0.021392284 -395.1493 0 1415400 -395.1493 -395.1493 0.00068545722 0.00085710849 0.00049421896 0.00070504421 -395.1493 0 1415500 -395.1493 -395.1493 1.6307353e-06 3.2532931e-06 2.6391584e-06 -1.0002455e-06 -395.1493 0 1415600 -395.1493 -395.1493 4.740136e-08 9.477943e-08 4.467677e-08 2.7478823e-09 -395.1493 0 1415700 -395.1493 -395.1493 -3.1523113e-09 -4.7061043e-09 4.2683503e-09 -9.0191799e-09 -395.1493 0 1415793 -395.1493 -395.1493 -2.234799e-09 -2.4228228e-09 -5.3966508e-09 1.1150768e-09 -395.1493 0 Loop time of 1.22678 on 1 procs for 813 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.149266821 -395.149300084 -395.149300084 Force two-norm initial, final = 0.0945532 7.38949e-12 Force max component initial, final = 0.071898 6.48264e-12 Final line search alpha, max atom move = 1 6.48264e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 87.01 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 1.07 Comm | 0.028568 | 0.028568 | 0.028568 | 0.0 | 2.33 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.08 Other | | 0.1165 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415793 -395.15881 -395.15881 -39.33541 -137.76754 22.680461 -2.9191524 -395.15881 0 1415800 -395.15885 -395.15885 51.829566 48.011493 64.151915 43.325289 -395.15885 0 1415900 -395.15886 -395.15886 -0.17269313 -0.27981183 -0.15186783 -0.086399722 -395.15886 0 1416000 -395.15886 -395.15886 -0.059089878 -0.014683224 -0.047732631 -0.11485378 -395.15886 0 1416100 -395.15886 -395.15886 -0.14264984 -0.075872227 -0.085566612 -0.26651069 -395.15886 0 1416200 -395.15886 -395.15886 -0.019815526 -0.026725529 -0.032986488 0.00026543788 -395.15886 0 1416300 -395.15886 -395.15886 -2.259084e-05 -5.5900193e-06 -1.5779536e-05 -4.6402964e-05 -395.15886 0 1416400 -395.15886 -395.15886 1.07291e-06 3.1822349e-06 3.5227191e-06 -3.4862241e-06 -395.15886 0 1416486 -395.15886 -395.15886 1.9981796e-09 -3.8700906e-10 2.5518055e-09 3.8297424e-09 -395.15886 0 Loop time of 1.00947 on 1 procs for 693 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158808724 -395.158857776 -395.158857776 Force two-norm initial, final = 0.168878 1.26483e-11 Force max component initial, final = 0.1655 4.60029e-12 Final line search alpha, max atom move = 1 4.60029e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88682 | 0.88682 | 0.88682 | 0.0 | 87.85 Neigh | 0.0038087 | 0.0038087 | 0.0038087 | 0.0 | 0.38 Comm | 0.042368 | 0.042368 | 0.042368 | 0.0 | 4.20 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.07555 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24037 ave 24037 max 24037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24037 Ave neighs/atom = 207.216 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 : 1416486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416486 -395.15696 -395.15696 -37.523605 -193.35215 29.533213 51.248124 -395.15696 0 1416500 -395.15713 -395.15713 2.8150193 -23.19417 12.869232 18.769996 -395.15713 0 1416600 -395.15714 -395.15714 1.0276173 0.44956022 1.301617 1.3316746 -395.15714 0 1416700 -395.15714 -395.15714 0.02646844 0.016812515 -0.061496982 0.12408979 -395.15714 0 1416800 -395.15714 -395.15714 0.0050480496 -0.0093231604 -0.00091529383 0.025382603 -395.15714 0 1416900 -395.15714 -395.15714 0.00035338488 0.00026787367 0.00029747644 0.00049480453 -395.15714 0 1416944 -395.15714 -395.15714 6.8425492e-07 -3.1766947e-06 1.7420076e-06 3.4874518e-06 -395.15714 0 Loop time of 0.712065 on 1 procs for 458 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156956254 -395.157144597 -395.157144597 Force two-norm initial, final = 0.246256 3.57558e-08 Force max component initial, final = 0.232264 9.16919e-09 Final line search alpha, max atom move = 1 9.16919e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60789 | 0.60789 | 0.60789 | 0.0 | 85.37 Neigh | 0.010451 | 0.010451 | 0.010451 | 0.0 | 1.47 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.07 Other | | 0.07694 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416944 -395.13945 -395.13945 -9.2940096 -157.67765 12.933469 116.86215 -395.13945 0 1417000 -395.13986 -395.13986 -6.942294 -3.7754301 -2.3441204 -14.707332 -395.13986 0 1417100 -395.13986 -395.13986 -0.70327169 -0.017020354 -0.57528415 -1.5175106 -395.13986 0 1417200 -395.13986 -395.13986 -0.37488354 -0.30912743 -0.054616607 -0.76090657 -395.13986 0 1417300 -395.13986 -395.13986 0.94246707 1.1968296 1.1458912 0.48468038 -395.13986 0 1417400 -395.13986 -395.13986 0.01650026 -0.0409512 0.091997065 -0.0015450857 -395.13986 0 1417500 -395.13986 -395.13986 -0.00056471151 -0.00059057765 -0.0002646891 -0.00083886779 -395.13986 0 1417600 -395.13986 -395.13986 3.7841842e-07 -3.235006e-05 2.2995971e-05 1.0489344e-05 -395.13986 0 1417700 -395.13986 -395.13986 1.0784312e-09 -2.5814449e-08 -2.4884901e-08 5.3934643e-08 -395.13986 0 1417727 -395.13986 -395.13986 -7.7998858e-09 -8.031198e-09 -1.5036051e-08 -3.3240803e-10 -395.13986 0 Loop time of 1.17568 on 1 procs for 783 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13945466 -395.139860321 -395.139860321 Force two-norm initial, final = 0.244501 2.18923e-11 Force max component initial, final = 0.189403 1.80597e-11 Final line search alpha, max atom move = 1 1.80597e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 87.42 Neigh | 0.012674 | 0.012674 | 0.012674 | 0.0 | 1.08 Comm | 0.027401 | 0.027401 | 0.027401 | 0.0 | 2.33 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1068 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 23 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 : 1417727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417727 -395.10748 -395.10748 37.967571 -68.075774 -23.491469 205.46996 -395.10748 0 1417800 -395.1083 -395.1083 -5.8398855 -4.1139206 -7.3916204 -6.0141154 -395.1083 0 1417900 -395.10832 -395.10832 0.46512077 1.169653 -0.064150839 0.28986015 -395.10832 0 1418000 -395.10832 -395.10832 0.46734504 0.4855714 1.0966199 -0.1801562 -395.10832 0 1418100 -395.10832 -395.10832 0.99697671 1.9437907 0.74317583 0.30396357 -395.10832 0 1418200 -395.10832 -395.10832 0.00056691319 0.0001879102 0.00044683184 0.0010659975 -395.10832 0 1418300 -395.10832 -395.10832 -3.7617869e-06 7.1299908e-05 4.8339964e-06 -8.7419266e-05 -395.10832 0 1418400 -395.10832 -395.10832 -2.6548499e-07 7.0486226e-06 -4.9608209e-06 -2.8842567e-06 -395.10832 0 1418500 -395.10832 -395.10832 4.2723881e-09 3.7650261e-08 -1.1635073e-07 9.1517636e-08 -395.10832 0 1418600 -395.10832 -395.10832 1.541776e-09 -2.8731895e-10 1.4387854e-09 3.4738614e-09 -395.10832 0 1418654 -395.10832 -395.10832 -3.5054262e-10 -1.6524479e-09 -6.9199367e-10 1.2928137e-09 -395.10832 0 Loop time of 1.42855 on 1 procs for 927 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107478017 -395.108317382 -395.108317382 Force two-norm initial, final = 0.276384 3.13631e-12 Force max component initial, final = 0.246811 1.98533e-12 Final line search alpha, max atom move = 1 1.98533e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 86.86 Neigh | 0.025901 | 0.025901 | 0.025901 | 0.0 | 1.81 Comm | 0.035336 | 0.035336 | 0.035336 | 0.0 | 2.47 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.08 Other | | 0.1251 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 1418654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418654 -395.06651 -395.06651 84.304434 0.20101787 -60.542904 313.25519 -395.06651 0 1418700 -395.06816 -395.06816 -2.7115928 -6.877185 -1.342018 0.084424562 -395.06816 0 1418800 -395.06821 -395.06821 0.42141642 1.3098706 -0.043126992 -0.0024943213 -395.06821 0 1418900 -395.06821 -395.06821 0.37226716 0.38479614 0.76898129 -0.036975939 -395.06821 0 1419000 -395.06821 -395.06821 0.074403206 -0.0060037036 0.1442279 0.084985426 -395.06821 0 1419100 -395.06821 -395.06821 0.00028687388 -0.0012193511 0.00099236372 0.001087609 -395.06821 0 1419200 -395.06821 -395.06821 5.3111312e-05 6.6781134e-05 6.3333775e-05 2.9219026e-05 -395.06821 0 1419300 -395.06821 -395.06821 1.4370809e-08 2.687125e-07 4.3586391e-07 -6.6146398e-07 -395.06821 0 1419400 -395.06821 -395.06821 -3.0471614e-09 1.389998e-08 -2.4924126e-08 1.8826625e-09 -395.06821 0 1419500 -395.06821 -395.06821 1.3309156e-09 1.6133712e-09 1.6431444e-09 7.3623118e-10 -395.06821 0 1419516 -395.06821 -395.06821 3.9670432e-09 4.816425e-09 4.2405486e-09 2.844156e-09 -395.06821 0 Loop time of 1.34929 on 1 procs for 862 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066505008 -395.068213323 -395.068213323 Force two-norm initial, final = 0.401857 8.51612e-12 Force max component initial, final = 0.376306 5.78696e-12 Final line search alpha, max atom move = 1 5.78696e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 85.11 Neigh | 0.040496 | 0.040496 | 0.040496 | 0.0 | 3.00 Comm | 0.0428 | 0.0428 | 0.0428 | 0.0 | 3.17 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.07 Other | | 0.1164 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 58 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 : 1419516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419516 -395.02423 -395.02423 95.976928 33.563521 -88.90007 343.26733 -395.02423 0 1419600 -395.02604 -395.02604 -2.9523984 -4.9804657 -1.8753619 -2.0013677 -395.02604 0 1419700 -395.02606 -395.02606 -0.037269919 -0.060097118 -0.13520134 0.083488699 -395.02606 0 1419800 -395.02606 -395.02606 -0.12568573 -0.19085563 -0.092238244 -0.093963331 -395.02606 0 1419900 -395.02606 -395.02606 -0.013341343 0.0090878526 -0.0059883193 -0.043123563 -395.02606 0 1420000 -395.02606 -395.02606 -0.00073218681 -0.00020102107 -0.011677309 0.0096817697 -395.02606 0 1420100 -395.02606 -395.02606 0.003776657 0.0028390284 0.0042824776 0.0042084652 -395.02606 0 1420200 -395.02606 -395.02606 -0.0001452465 -0.0008104606 0.00052191267 -0.00014719157 -395.02606 0 1420300 -395.02606 -395.02606 2.1606637e-07 1.9318651e-07 2.4097675e-07 2.1403585e-07 -395.02606 0 1420359 -395.02606 -395.02606 3.0862488e-08 3.7099243e-08 6.8588828e-09 4.8629338e-08 -395.02606 0 Loop time of 1.2997 on 1 procs for 843 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.024232299 -395.026061755 -395.026061755 Force two-norm initial, final = 0.44568 7.50524e-11 Force max component initial, final = 0.412416 5.84144e-11 Final line search alpha, max atom move = 1 5.84144e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 85.66 Neigh | 0.045151 | 0.045151 | 0.045151 | 0.0 | 3.47 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 2.86 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.07 Other | | 0.1029 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 69 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 : 1420359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420359 -394.98161 -394.98161 65.133527 20.423254 -95.472662 270.44999 -394.98161 0 1420400 -394.98262 -394.98262 -4.0061372 -5.7883279 -5.9226803 -0.30740335 -394.98262 0 1420500 -394.98266 -394.98266 -0.12253126 0.25681463 -0.15131888 -0.47308951 -394.98266 0 1420600 -394.98266 -394.98266 0.0063644499 0.01870729 -0.017407131 0.017793191 -394.98266 0 1420634 -394.98266 -394.98266 -0.00049505147 -0.00030101911 -0.0016279243 0.00044378896 -394.98266 0 Loop time of 0.413746 on 1 procs for 275 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981606049 -394.982655321 -394.982655321 Force two-norm initial, final = 0.357891 6.63004e-06 Force max component initial, final = 0.324978 1.95671e-06 Final line search alpha, max atom move = 1 1.95671e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3459 | 0.3459 | 0.3459 | 0.0 | 83.60 Neigh | 0.025831 | 0.025831 | 0.025831 | 0.0 | 6.24 Comm | 0.010938 | 0.010938 | 0.010938 | 0.0 | 2.64 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.07 Other | | 0.0307 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420634 -394.93855 -394.93855 69.152277 32.267832 -67.26958 242.45858 -394.93855 0 1420700 -394.93931 -394.93931 -5.9687078 -5.1082645 -5.1410694 -7.6567895 -394.93931 0 1420800 -394.93933 -394.93933 0.21983676 0.29159299 0.17849518 0.18942209 -394.93933 0 1420900 -394.93933 -394.93933 0.099083738 0.39325571 0.083628096 -0.17963259 -394.93933 0 1421000 -394.93933 -394.93933 -0.012788827 -0.0083020752 -0.0092842589 -0.020780148 -394.93933 0 1421100 -394.93933 -394.93933 -0.00015339789 -2.056025e-05 -0.00085838049 0.00041874707 -394.93933 0 1421200 -394.93933 -394.93933 -3.1086042e-07 1.0803906e-06 -1.5556893e-06 -4.572826e-07 -394.93933 0 1421300 -394.93933 -394.93933 -8.6036946e-08 -2.0299843e-06 1.5708585e-06 2.0101493e-07 -394.93933 0 1421336 -394.93933 -394.93933 8.0428347e-09 8.4406708e-09 -7.7146706e-10 1.64593e-08 -394.93933 0 Loop time of 1.10064 on 1 procs for 702 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.938545451 -394.939329091 -394.939329091 Force two-norm initial, final = 0.314687 4.43773e-11 Force max component initial, final = 0.291373 1.97775e-11 Final line search alpha, max atom move = 1 1.97775e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95708 | 0.95708 | 0.95708 | 0.0 | 86.96 Neigh | 0.039065 | 0.039065 | 0.039065 | 0.0 | 3.55 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.39 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.07 Other | | 0.0772 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1421336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421336 -394.89909 -394.89909 84.316407 53.846245 -33.698101 232.80108 -394.89909 0 1421400 -394.89973 -394.89973 -1.1502373 -1.1933464 -1.7993533 -0.45801209 -394.89973 0 1421500 -394.89975 -394.89975 1.102645 1.0896174 0.67943133 1.5388863 -394.89975 0 1421600 -394.89975 -394.89975 0.0030127519 -0.081954591 0.033055404 0.057937443 -394.89975 0 1421700 -394.89975 -394.89975 -2.0449778e-06 0.00025075354 -7.8168984e-05 -0.00017871949 -394.89975 0 1421800 -394.89975 -394.89975 9.2221113e-08 5.1808974e-07 1.9161849e-07 -4.3304488e-07 -394.89975 0 1421900 -394.89975 -394.89975 2.711126e-09 7.0002906e-09 1.0030008e-08 -8.8969212e-09 -394.89975 0 1421995 -394.89975 -394.89975 -1.6848984e-09 -2.9385095e-09 3.3712455e-10 -2.4533101e-09 -394.89975 0 Loop time of 0.995292 on 1 procs for 659 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899092448 -394.899745654 -394.899745654 Force two-norm initial, final = 0.297763 4.92054e-12 Force max component initial, final = 0.279799 3.53204e-12 Final line search alpha, max atom move = 1 3.53204e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83326 | 0.83326 | 0.83326 | 0.0 | 83.72 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 3.36 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 2.46 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.1032 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 58 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 : 1421995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421995 -394.86739 -394.86739 92.319618 65.068792 -10.376863 222.26693 -394.86739 0 1422000 -394.86754 -394.86754 131.28574 22.08143 17.659536 354.11625 -394.86754 0 1422100 -394.86789 -394.86789 -0.1403404 -0.12586166 0.11991199 -0.41507153 -394.86789 0 1422200 -394.86789 -394.86789 0.52108016 0.49669531 1.0899453 -0.023400135 -394.86789 0 1422300 -394.86789 -394.86789 0.21917748 0.074650104 0.25985926 0.32302308 -394.86789 0 1422400 -394.86789 -394.86789 0.0935263 0.18996321 -0.18389981 0.27451549 -394.86789 0 1422500 -394.86789 -394.86789 -0.0014544833 -0.0079677095 -3.4640475e-05 0.0036389002 -394.86789 0 1422600 -394.86789 -394.86789 -0.00023801915 -0.00017391116 -0.0002735457 -0.00026660058 -394.86789 0 1422700 -394.86789 -394.86789 7.3235662e-08 8.8564973e-08 6.7944337e-08 6.3197677e-08 -394.86789 0 1422718 -394.86789 -394.86789 3.7037538e-09 1.9346312e-09 6.0960215e-09 3.0806087e-09 -394.86789 0 Loop time of 1.14678 on 1 procs for 723 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.867390014 -394.867891973 -394.867891973 Force two-norm initial, final = 0.283808 4.53878e-10 Force max component initial, final = 0.267175 8.38101e-11 Final line search alpha, max atom move = 0.5 4.19051e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99266 | 0.99266 | 0.99266 | 0.0 | 86.56 Neigh | 0.032625 | 0.032625 | 0.032625 | 0.0 | 2.84 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 3.06 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.08539 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422718 -394.84654 -394.84654 86.896046 58.141033 4.6884347 197.85867 -394.84654 0 1422800 -394.84685 -394.84685 0.041064547 -0.23142693 0.42979637 -0.075175797 -394.84685 0 1422900 -394.84685 -394.84685 -0.0030974736 -0.026879661 -0.062771056 0.080358296 -394.84685 0 1422964 -394.84685 -394.84685 0.016276221 0.016741094 0.019493244 0.012594325 -394.84685 0 Loop time of 0.382374 on 1 procs for 246 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.846543399 -394.846850478 -394.846850478 Force two-norm initial, final = 0.250569 3.6105e-05 Force max component initial, final = 0.237872 2.34408e-05 Final line search alpha, max atom move = 1 2.34408e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31348 | 0.31348 | 0.31348 | 0.0 | 81.98 Neigh | 0.023201 | 0.023201 | 0.023201 | 0.0 | 6.07 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 4.74 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.07 Other | | 0.02725 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 40 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 : 1422964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422964 -394.83815 -394.83815 66.890767 33.104638 18.013498 149.55417 -394.83815 0 1423000 -394.83826 -394.83826 0.24938049 -3.0215573 4.2695561 -0.49985724 -394.83826 0 1423100 -394.83828 -394.83828 -0.51971282 0.80189155 -0.46687184 -1.8941582 -394.83828 0 1423200 -394.83828 -394.83828 -0.097148007 -0.0081173541 -0.30644257 0.0231159 -394.83828 0 1423300 -394.83828 -394.83828 -0.037211518 0.02775933 -0.063263353 -0.076130531 -394.83828 0 1423400 -394.83828 -394.83828 0.00030700857 0.0010435325 -0.00010603375 -1.6473078e-05 -394.83828 0 1423500 -394.83828 -394.83828 1.5571691e-05 1.8657021e-05 9.8213326e-06 1.8236718e-05 -394.83828 0 1423600 -394.83828 -394.83828 1.0250557e-07 8.4212949e-08 1.055132e-07 1.1779057e-07 -394.83828 0 1423642 -394.83828 -394.83828 3.5036393e-09 -2.655086e-08 1.6568773e-08 2.0493005e-08 -394.83828 0 Loop time of 1.02837 on 1 procs for 678 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.838153746 -394.838278005 -394.838278005 Force two-norm initial, final = 0.186351 7.51691e-11 Force max component initial, final = 0.179825 3.1928e-11 Final line search alpha, max atom move = 1 3.1928e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88413 | 0.88413 | 0.88413 | 0.0 | 85.97 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 2.94 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 2.37 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.08867 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423642 -394.84216 -394.84216 33.830048 -7.4489754 31.22206 77.717058 -394.84216 0 1423700 -394.84222 -394.84222 3.6695076 3.5175271 8.7111807 -1.2201851 -394.84222 0 1423800 -394.84222 -394.84222 -0.41049471 -0.66420352 -0.19412239 -0.37315821 -394.84222 0 1423900 -394.84222 -394.84222 0.16160857 0.36475586 0.10700631 0.013063529 -394.84222 0 1424000 -394.84222 -394.84222 -0.029132631 0.21583949 -0.14807498 -0.1551624 -394.84222 0 1424100 -394.84222 -394.84222 -0.0025139856 0.0024205695 -0.084295862 0.074333336 -394.84222 0 1424200 -394.84222 -394.84222 0.00013116344 -5.2657344e-05 4.8881332e-05 0.00039726633 -394.84222 0 1424300 -394.84222 -394.84222 0.00020434017 0.00019919354 0.00020764827 0.00020617871 -394.84222 0 1424400 -394.84222 -394.84222 1.2739282e-08 2.8633296e-09 3.676175e-08 -1.4072326e-09 -394.84222 0 1424455 -394.84222 -394.84222 -3.2595478e-10 1.3038109e-09 7.6621737e-09 -9.9438489e-09 -394.84222 0 Loop time of 0.912016 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.842160569 -394.842218834 -394.842218834 Force two-norm initial, final = 0.103613 2.88312e-11 Force max component initial, final = 0.0934568 1.19572e-11 Final line search alpha, max atom move = 1 1.19572e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79481 | 0.79481 | 0.79481 | 0.0 | 87.15 Neigh | 0.014439 | 0.014439 | 0.014439 | 0.0 | 1.58 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 2.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.08 Other | | 0.07639 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 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 : 1424455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424455 -394.85725 -394.85725 0.24629605 -45.467965 45.999488 0.20736573 -394.85725 0 1424500 -394.85741 -394.85741 -3.9419048 -4.1885518 -4.6331212 -3.0040414 -394.85741 0 1424600 -394.85741 -394.85741 0.7202249 -0.18975354 1.0935161 1.2569121 -394.85741 0 1424700 -394.85741 -394.85741 0.21639111 -0.091729641 0.32847002 0.41243296 -394.85741 0 1424800 -394.85741 -394.85741 0.10828398 0.1151911 0.081631812 0.12802904 -394.85741 0 1424900 -394.85741 -394.85741 0.071806468 0.063819279 0.058767705 0.09283242 -394.85741 0 1425000 -394.85741 -394.85741 0.010485185 0.0080892396 0.021708012 0.0016583046 -394.85741 0 1425100 -394.85741 -394.85741 0.010207371 0.011993251 0.006618824 0.012010039 -394.85741 0 1425149 -394.85741 -394.85741 -0.0053352507 -0.0058695029 -0.003218819 -0.0069174301 -394.85741 0 Loop time of 0.764318 on 1 procs for 694 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 = -394.857252718 -394.857412319 -394.857412319 Force two-norm initial, final = 0.0881158 1.33403e-05 Force max component initial, final = 0.0553175 8.31842e-06 Final line search alpha, max atom move = 1 8.31842e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67252 | 0.67252 | 0.67252 | 0.0 | 87.99 Neigh | 0.0055015 | 0.0055015 | 0.0055015 | 0.0 | 0.72 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 2.74 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.09 Other | | 0.06447 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 1425149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425149 -394.88129 -394.88129 -17.788184 -56.939798 68.325766 -64.750521 -394.88129 0 1425200 -394.88163 -394.88163 -3.2507595 11.205231 -18.146973 -2.8105369 -394.88163 0 1425300 -394.88164 -394.88164 -0.35086508 -0.1998106 -0.4764009 -0.37638373 -394.88164 0 1425400 -394.88164 -394.88164 -0.16344871 -0.012974769 -0.42588695 -0.051484409 -394.88164 0 1425500 -394.88164 -394.88164 -0.039478121 -0.054415134 -0.022723019 -0.041296211 -394.88164 0 1425600 -394.88164 -394.88164 -0.0005898182 -0.00090397514 -0.00068028747 -0.000185192 -394.88164 0 1425700 -394.88164 -394.88164 3.6969832e-06 -0.00027318587 0.00019386027 9.0416552e-05 -394.88164 0 1425800 -394.88164 -394.88164 1.3864944e-06 1.0990925e-06 9.91592e-07 2.0687987e-06 -394.88164 0 1425900 -394.88164 -394.88164 -2.9148104e-09 -1.5208693e-08 1.0397492e-08 -3.9332299e-09 -394.88164 0 1426000 -394.88164 -394.88164 8.4300646e-09 1.5104447e-08 8.1850267e-10 9.3672444e-09 -394.88164 0 1426087 -394.88164 -394.88164 -1.8813839e-09 -1.970977e-09 -1.585278e-09 -2.0878967e-09 -394.88164 0 Loop time of 1.07517 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881290672 -394.881638953 -394.881638953 Force two-norm initial, final = 0.143959 4.16164e-12 Force max component initial, final = 0.0821638 2.51079e-12 Final line search alpha, max atom move = 1 2.51079e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94397 | 0.94397 | 0.94397 | 0.0 | 87.80 Neigh | 0.0073953 | 0.0073953 | 0.0073953 | 0.0 | 0.69 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 2.78 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.09 Other | | 0.09283 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 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 : 1426087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426087 -394.91144 -394.91144 -21.30974 -43.87365 97.63613 -117.6917 -394.91144 0 1426100 -394.91192 -394.91192 -23.99414 -41.198583 -16.735751 -14.048085 -394.91192 0 1426200 -394.91199 -394.91199 -0.22285946 -0.34700029 0.47231506 -0.79389314 -394.91199 0 1426300 -394.91199 -394.91199 0.2053266 0.091744268 0.14519672 0.3790388 -394.91199 0 1426400 -394.91199 -394.91199 0.0068918485 0.021018278 -0.0018901427 0.0015474099 -394.91199 0 1426500 -394.91199 -394.91199 -0.00015398602 0.00010736798 -0.00044303071 -0.00012629534 -394.91199 0 1426600 -394.91199 -394.91199 3.1107321e-08 7.8947518e-09 3.5574622e-07 -2.70319e-07 -394.91199 0 1426700 -394.91199 -394.91199 -2.9812653e-10 -1.2900662e-10 -1.8842899e-10 -5.7694397e-10 -394.91199 0 1426800 -394.91199 -394.91199 1.022635e-09 2.762419e-09 1.4400375e-09 -1.1345516e-09 -394.91199 0 1426848 -394.91199 -394.91199 4.3881939e-10 5.0821777e-10 2.5126534e-10 5.5697506e-10 -394.91199 0 Loop time of 0.908198 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911439079 -394.911990471 -394.911990471 Force two-norm initial, final = 0.202824 1.1261e-12 Force max component initial, final = 0.141518 6.69788e-13 Final line search alpha, max atom move = 1 6.69788e-13 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78236 | 0.78236 | 0.78236 | 0.0 | 86.14 Neigh | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.37 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.82 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.07775 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426848 -394.94501 -394.94501 -28.939405 -29.427083 119.87326 -177.26439 -394.94501 0 1426900 -394.94585 -394.94585 -32.265436 -42.057258 -21.358384 -33.380665 -394.94585 0 1427000 -394.9459 -394.9459 -0.64448739 -0.55250285 -1.0033559 -0.37760342 -394.9459 0 1427100 -394.9459 -394.9459 -0.030727093 0.019048652 0.092589914 -0.20381984 -394.9459 0 1427153 -394.9459 -394.9459 0.00012525824 9.3819786e-05 0.00045490913 -0.00017295418 -394.9459 0 Loop time of 0.356128 on 1 procs for 305 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.945011103 -394.945901221 -394.945901221 Force two-norm initial, final = 0.2717 3.86456e-06 Force max component initial, final = 0.213133 8.42315e-07 Final line search alpha, max atom move = 1 8.42315e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29527 | 0.29527 | 0.29527 | 0.0 | 82.91 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 6.12 Comm | 0.010622 | 0.010622 | 0.010622 | 0.0 | 2.98 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.08 Other | | 0.02808 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 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 : 1427153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427153 -394.9813 -394.9813 -72.51554 -42.099742 105.58902 -281.03589 -394.9813 0 1427200 -394.98306 -394.98306 24.986316 63.03588 -24.840142 36.76321 -394.98306 0 1427300 -394.98317 -394.98317 -0.064241223 1.5525982 -0.82622628 -0.9190956 -394.98317 0 1427400 -394.98318 -394.98318 -1.6842539 -0.23768567 -2.6320661 -2.1830099 -394.98318 0 1427500 -394.98318 -394.98318 -0.1253256 -0.027667011 -0.043766515 -0.30454327 -394.98318 0 1427600 -394.98318 -394.98318 -0.00034235369 -0.00078980445 0.0016980338 -0.0019352905 -394.98318 0 1427700 -394.98318 -394.98318 1.050138e-05 9.2167141e-06 3.389119e-05 -1.1603764e-05 -394.98318 0 1427800 -394.98318 -394.98318 1.7470721e-06 1.792359e-06 2.0449555e-06 1.4039016e-06 -394.98318 0 1427900 -394.98318 -394.98318 2.5041771e-08 6.493164e-09 1.873238e-08 4.9899769e-08 -394.98318 0 1428000 -394.98318 -394.98318 7.1516187e-09 -2.1176541e-08 2.9775135e-09 3.9653883e-08 -394.98318 0 1428047 -394.98318 -394.98318 3.5808317e-09 5.993071e-09 4.3148185e-09 4.3460557e-10 -394.98318 0 Loop time of 1.03719 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981299893 -394.983177966 -394.983177966 Force two-norm initial, final = 0.379916 8.99782e-12 Force max component initial, final = 0.337864 7.20357e-12 Final line search alpha, max atom move = 1 7.20357e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88042 | 0.88042 | 0.88042 | 0.0 | 84.88 Neigh | 0.038851 | 0.038851 | 0.038851 | 0.0 | 3.75 Comm | 0.030074 | 0.030074 | 0.030074 | 0.0 | 2.90 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.09 Other | | 0.08672 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 205.862 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428047 -395.02171 -395.02171 -93.710401 -20.764913 61.683744 -322.05003 -395.02171 0 1428100 -395.02358 -395.02358 -12.473579 -25.090851 -12.646662 0.31677724 -395.02358 0 1428200 -395.02372 -395.02372 -1.9198953 -3.9882577 1.2749719 -3.0464001 -395.02372 0 1428300 -395.02373 -395.02373 -1.571132 -2.1651848 -0.68300621 -1.8652052 -395.02373 0 1428400 -395.02373 -395.02373 2.2712664 1.1354254 0.84303016 4.8353438 -395.02373 0 1428500 -395.02373 -395.02373 -0.001734448 -0.030275422 -0.081878939 0.10695102 -395.02373 0 1428600 -395.02373 -395.02373 4.3660404e-05 -2.1346516e-05 -0.00041719981 0.00056952753 -395.02373 0 1428700 -395.02373 -395.02373 -2.8660094e-05 -2.119049e-05 2.0162891e-05 -8.4952682e-05 -395.02373 0 1428748 -395.02373 -395.02373 -3.5804366e-06 -2.8953937e-06 -3.2463363e-06 -4.5995797e-06 -395.02373 0 Loop time of 0.8334 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.021710037 -395.023729909 -395.023729909 Force two-norm initial, final = 0.411091 9.33205e-09 Force max component initial, final = 0.387086 5.52954e-09 Final line search alpha, max atom move = 1 5.52954e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68236 | 0.68236 | 0.68236 | 0.0 | 81.88 Neigh | 0.056705 | 0.056705 | 0.056705 | 0.0 | 6.80 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 3.07 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.08 Other | | 0.06792 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23898 ave 23898 max 23898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23898 Ave neighs/atom = 206.017 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428748 -395.05976 -395.05976 -49.862285 74.438001 13.445723 -237.47058 -395.05976 0 1428800 -395.06069 -395.06069 1.5456568 -0.87321357 4.9407677 0.56941618 -395.06069 0 1428900 -395.06073 -395.06073 -3.4898406 0.86921315 -3.6947971 -7.6439379 -395.06073 0 1429000 -395.06073 -395.06073 0.29779511 -0.49668673 1.1636199 0.22645214 -395.06073 0 1429100 -395.06073 -395.06073 -0.0019831348 -0.0064218963 -0.0088403468 0.0093128388 -395.06073 0 1429152 -395.06073 -395.06073 -0.0064463423 -0.0071672486 -0.0056059032 -0.0065658752 -395.06073 0 Loop time of 0.463343 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059758553 -395.060734645 -395.060734645 Force two-norm initial, final = 0.310088 1.40342e-05 Force max component initial, final = 0.28536 8.60991e-06 Final line search alpha, max atom move = 1 8.60991e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37412 | 0.37412 | 0.37412 | 0.0 | 80.74 Neigh | 0.038736 | 0.038736 | 0.038736 | 0.0 | 8.36 Comm | 0.014207 | 0.014207 | 0.014207 | 0.0 | 3.07 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.08 Other | | 0.03575 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23926 ave 23926 max 23926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23926 Ave neighs/atom = 206.259 Neighbor list builds = 76 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 : 1429152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429152 -395.08758 -395.08758 -0.34964249 185.66877 -23.376513 -163.34118 -395.08758 0 1429200 -395.08803 -395.08803 0.62474458 0.10894458 0.35047472 1.4148144 -395.08803 0 1429300 -395.08805 -395.08805 -0.046633259 0.10935242 -0.097145864 -0.15210633 -395.08805 0 1429400 -395.08805 -395.08805 0.15157822 0.19675991 0.22291031 0.035064426 -395.08805 0 1429500 -395.08805 -395.08805 0.011651156 0.032751609 0.056441493 -0.054239634 -395.08805 0 1429600 -395.08805 -395.08805 -0.0004050195 -0.00049236951 -0.000386186 -0.000336503 -395.08805 0 1429700 -395.08805 -395.08805 4.0590413e-06 -5.3354835e-06 -2.9811905e-05 4.7324512e-05 -395.08805 0 1429800 -395.08805 -395.08805 1.7083755e-06 1.7634478e-06 1.8293162e-06 1.5323625e-06 -395.08805 0 1429900 -395.08805 -395.08805 -8.1492575e-09 -2.3578388e-08 -3.2902755e-09 2.4208909e-09 -395.08805 0 1429916 -395.08805 -395.08805 -8.9347344e-09 -9.4999748e-09 -1.1757749e-08 -5.5464799e-09 -395.08805 0 Loop time of 0.88933 on 1 procs for 764 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.087578726 -395.088051578 -395.088051578 Force two-norm initial, final = 0.302744 2.51624e-11 Force max component initial, final = 0.223082 1.41277e-11 Final line search alpha, max atom move = 1 1.41277e-11 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75862 | 0.75862 | 0.75862 | 0.0 | 85.30 Neigh | 0.028237 | 0.028237 | 0.028237 | 0.0 | 3.18 Comm | 0.026117 | 0.026117 | 0.026117 | 0.0 | 2.94 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.07539 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429916 -395.10438 -395.10438 21.00066 210.24791 -33.140438 -114.10549 -395.10438 0 1430000 -395.10462 -395.10462 -0.23525805 -8.1886804 0.10570289 7.3772034 -395.10462 0 1430100 -395.10462 -395.10462 0.48622578 1.1014854 -0.14402195 0.50121385 -395.10462 0 1430200 -395.10462 -395.10462 0.20341823 0.013997704 0.15992092 0.43633606 -395.10462 0 1430300 -395.10462 -395.10462 0.0011515146 -0.0012070526 -0.0027131885 0.0073747847 -395.10462 0 1430400 -395.10462 -395.10462 -0.0031063718 -0.0041643915 -0.0024168644 -0.0027378594 -395.10462 0 1430500 -395.10462 -395.10462 -5.9264073e-06 -6.8358467e-05 2.7650805e-05 2.2928441e-05 -395.10462 0 1430600 -395.10462 -395.10462 -3.7703994e-07 -2.7535072e-07 -2.9242428e-07 -5.633448e-07 -395.10462 0 1430700 -395.10462 -395.10462 2.5230101e-08 1.2008912e-07 -2.1802879e-08 -2.2595943e-08 -395.10462 0 1430784 -395.10462 -395.10462 3.5382049e-09 3.6651434e-09 3.8473929e-09 3.1020785e-09 -395.10462 0 Loop time of 0.992444 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104378657 -395.104624799 -395.104624799 Force two-norm initial, final = 0.291791 8.193e-12 Force max component initial, final = 0.252601 4.62294e-12 Final line search alpha, max atom move = 1 4.62294e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85756 | 0.85756 | 0.85756 | 0.0 | 86.41 Neigh | 0.019038 | 0.019038 | 0.019038 | 0.0 | 1.92 Comm | 0.028646 | 0.028646 | 0.028646 | 0.0 | 2.89 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.09 Other | | 0.08612 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 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 : 1430784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430784 -395.11433 -395.11433 12.85826 140.99514 -27.948629 -74.471727 -395.11433 0 1430800 -395.11439 -395.11439 -22.374081 -31.072601 -7.6204684 -28.429175 -395.11439 0 1430900 -395.11441 -395.11441 0.4474343 0.037742793 0.35978641 0.94477371 -395.11441 0 1431000 -395.11441 -395.11441 0.18645392 0.48923624 0.25513764 -0.18501214 -395.11441 0 1431100 -395.11441 -395.11441 0.040121705 0.061160659 0.015926666 0.043277791 -395.11441 0 1431131 -395.11441 -395.11441 -0.03711308 -0.0041947648 0.0022597358 -0.10940421 -395.11441 0 Loop time of 0.385601 on 1 procs for 347 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11432627 -395.114414868 -395.114414868 Force two-norm initial, final = 0.195111 0.000135399 Force max component initial, final = 0.169394 0.000131457 Final line search alpha, max atom move = 1 0.000131457 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32932 | 0.32932 | 0.32932 | 0.0 | 85.41 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 3.26 Comm | 0.011146 | 0.011146 | 0.011146 | 0.0 | 2.89 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.09 Other | | 0.03215 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431131 -395.1207 -395.1207 -0.57907878 45.286952 -21.384908 -25.639281 -395.1207 0 1431200 -395.12071 -395.12071 0.9191157 2.1797773 0.34819602 0.22937377 -395.12071 0 1431300 -395.12071 -395.12071 -0.26649319 -0.2645478 -0.36212517 -0.17280659 -395.12071 0 1431400 -395.12071 -395.12071 -0.083985592 -0.058357431 -0.02662179 -0.16697755 -395.12071 0 1431500 -395.12071 -395.12071 0.0051752979 0.0012352692 -0.042219065 0.056509689 -395.12071 0 1431600 -395.12071 -395.12071 -0.0013413138 -0.0015869889 -0.0011400752 -0.0012968772 -395.12071 0 1431700 -395.12071 -395.12071 4.1510318e-06 4.0136184e-06 4.7142706e-06 3.7252064e-06 -395.12071 0 1431800 -395.12071 -395.12071 -1.7246817e-07 -1.5075852e-08 -4.4647008e-07 -5.5858576e-08 -395.12071 0 1431900 -395.12071 -395.12071 -9.1837627e-09 -1.2250661e-08 -8.3292905e-09 -6.9713363e-09 -395.12071 0 1431973 -395.12071 -395.12071 2.7989026e-09 3.7375834e-09 1.630697e-09 3.0284275e-09 -395.12071 0 Loop time of 0.952388 on 1 procs for 842 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120701296 -395.120714379 -395.120714379 Force two-norm initial, final = 0.0682492 7.21135e-12 Force max component initial, final = 0.054408 4.49001e-12 Final line search alpha, max atom move = 1 4.49001e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83832 | 0.83832 | 0.83832 | 0.0 | 88.02 Neigh | 0.0026608 | 0.0026608 | 0.0026608 | 0.0 | 0.28 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.80 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.09 Other | | 0.0837 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 1431973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431973 -395.12301 -395.12301 -13.646188 -52.155563 -12.706562 23.923561 -395.12301 0 1432000 -395.12309 -395.12309 -5.063689 -0.27037264 -15.700516 0.77982157 -395.12309 0 1432100 -395.1231 -395.1231 0.73496244 0.9739208 -0.29858006 1.5295466 -395.1231 0 1432200 -395.1231 -395.1231 0.18627289 0.11945636 0.36799976 0.071362551 -395.1231 0 1432300 -395.1231 -395.1231 0.06936283 0.016288485 0.080292497 0.11150751 -395.1231 0 1432400 -395.1231 -395.1231 -0.0029010951 -0.0054729925 0.011194874 -0.014425167 -395.1231 0 1432500 -395.1231 -395.1231 -0.00028462775 -0.00035524137 -0.00012942675 -0.00036921513 -395.1231 0 1432600 -395.1231 -395.1231 -1.0566683e-06 -1.4584975e-06 -7.6115174e-07 -9.503558e-07 -395.1231 0 1432700 -395.1231 -395.1231 -3.6834541e-08 -3.4853401e-07 2.0561487e-07 3.241552e-08 -395.1231 0 1432800 -395.1231 -395.1231 -8.0355297e-08 -6.6745052e-08 -9.7320176e-08 -7.7000664e-08 -395.1231 0 1432900 -395.1231 -395.1231 -1.5456688e-09 -2.3844566e-09 -2.3187148e-09 6.6165122e-11 -395.1231 0 1432921 -395.1231 -395.1231 -4.0457203e-09 -3.6844156e-09 -2.4024618e-09 -6.0502837e-09 -395.1231 0 Loop time of 1.0887 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123013788 -395.123095568 -395.123095568 Force two-norm initial, final = 0.0760453 9.0172e-12 Force max component initial, final = 0.06266 7.26847e-12 Final line search alpha, max atom move = 1 7.26847e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94911 | 0.94911 | 0.94911 | 0.0 | 87.18 Neigh | 0.011613 | 0.011613 | 0.011613 | 0.0 | 1.07 Comm | 0.030763 | 0.030763 | 0.030763 | 0.0 | 2.83 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.09 Other | | 0.09605 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 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 : 1432921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432921 -395.11699 -395.11699 -31.858549 -147.64513 -5.7470582 57.816547 -395.11699 0 1433000 -395.1172 -395.1172 -0.051575927 -0.16441937 0.11313153 -0.10343995 -395.1172 0 1433100 -395.1172 -395.1172 0.0096065772 0.052628381 0.24292955 -0.2667382 -395.1172 0 1433200 -395.1172 -395.1172 -0.0067340278 0.06338541 -0.095034221 0.011446727 -395.1172 0 1433300 -395.1172 -395.1172 0.0092136874 0.0045135999 0.021503409 0.0016240532 -395.1172 0 1433400 -395.1172 -395.1172 -0.0010490283 -0.0014218792 -0.00086554184 -0.00085966396 -395.1172 0 1433500 -395.1172 -395.1172 -2.0789053e-06 0.00021719789 -5.2446039e-06 -0.00021819 -395.1172 0 1433600 -395.1172 -395.1172 5.5977161e-07 5.1055433e-07 1.9522864e-07 9.7353188e-07 -395.1172 0 1433700 -395.1172 -395.1172 1.4503546e-08 -1.9763459e-08 1.3011757e-08 5.0262341e-08 -395.1172 0 1433778 -395.1172 -395.1172 -7.314164e-10 -1.2055809e-09 -9.7813314e-10 -1.0535203e-11 -395.1172 0 Loop time of 1.08095 on 1 procs for 857 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116988063 -395.117196552 -395.117196552 Force two-norm initial, final = 0.195693 2.59673e-12 Force max component initial, final = 0.177382 1.44867e-12 Final line search alpha, max atom move = 1 1.44867e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93797 | 0.93797 | 0.93797 | 0.0 | 86.77 Neigh | 0.0062013 | 0.0062013 | 0.0062013 | 0.0 | 0.57 Comm | 0.051715 | 0.051715 | 0.051715 | 0.0 | 4.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.08 Other | | 0.08403 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433778 -395.09752 -395.09752 -46.977735 -209.80341 -20.187908 89.058118 -395.09752 0 1433800 -395.09786 -395.09786 -8.1260513 -11.704194 -15.158714 2.4847541 -395.09786 0 1433900 -395.09787 -395.09787 0.74313259 0.18710305 1.0021761 1.0401186 -395.09787 0 1434000 -395.09787 -395.09787 -0.058771025 -0.38960603 0.31457321 -0.10128026 -395.09787 0 1434100 -395.09787 -395.09787 -0.0012763034 0.048749481 0.07984166 -0.13242005 -395.09787 0 1434200 -395.09787 -395.09787 0.001285999 0.0019795785 0.0020683446 -0.0001899262 -395.09787 0 1434300 -395.09787 -395.09787 0.0017449065 0.0010394783 0.0035443468 0.00065089428 -395.09787 0 1434400 -395.09787 -395.09787 -2.3754853e-05 2.6456644e-05 -0.00019063211 9.2910908e-05 -395.09787 0 1434500 -395.09787 -395.09787 2.2497319e-06 1.1671972e-05 -1.4071238e-05 9.1484607e-06 -395.09787 0 1434600 -395.09787 -395.09787 -3.7050658e-08 -5.0881393e-08 -5.3414107e-08 -6.856473e-09 -395.09787 0 1434700 -395.09787 -395.09787 4.6794049e-10 -7.7617367e-10 -9.2375894e-10 3.1037541e-09 -395.09787 0 1434753 -395.09787 -395.09787 -8.5774914e-10 5.3247507e-10 2.8715213e-09 -5.9772437e-09 -395.09787 0 Loop time of 1.24501 on 1 procs for 975 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.097523098 -395.097867622 -395.097867622 Force two-norm initial, final = 0.280789 1.13084e-11 Force max component initial, final = 0.252054 7.17946e-12 Final line search alpha, max atom move = 1 7.17946e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 87.67 Neigh | 0.015927 | 0.015927 | 0.015927 | 0.0 | 1.28 Comm | 0.031311 | 0.031311 | 0.031311 | 0.0 | 2.51 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.08 Other | | 0.1051 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 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 : 1434753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434753 -395.06413 -395.06413 -1.9513784 -137.39798 -46.662272 178.20612 -395.06413 0 1434800 -395.06489 -395.06489 4.057751 11.244588 -0.66852408 1.5971895 -395.06489 0 1434900 -395.06491 -395.06491 -0.23897706 1.3280991 -1.4769486 -0.56808164 -395.06491 0 1435000 -395.06491 -395.06491 0.60173468 -0.31545174 0.69454571 1.4261101 -395.06491 0 1435100 -395.06491 -395.06491 0.19308756 0.38966349 0.21731452 -0.027715341 -395.06491 0 1435200 -395.06491 -395.06491 -1.8897926e-05 -0.0066798148 0.001681422 0.0049416991 -395.06491 0 1435300 -395.06491 -395.06491 0.00016111816 0.0027062106 0.00029291006 -0.0025157661 -395.06491 0 1435400 -395.06491 -395.06491 8.7050308e-07 -1.7821925e-06 2.2363327e-06 2.1573691e-06 -395.06491 0 1435500 -395.06491 -395.06491 -1.0927966e-07 -1.0102614e-07 -1.090144e-07 -1.1779843e-07 -395.06491 0 1435545 -395.06491 -395.06491 9.1266403e-09 9.7758035e-09 9.6483916e-09 7.9557257e-09 -395.06491 0 Loop time of 0.924387 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.064130678 -395.064910472 -395.064910472 Force two-norm initial, final = 0.289159 2.44852e-11 Force max component initial, final = 0.214084 1.17467e-11 Final line search alpha, max atom move = 1 1.17467e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78747 | 0.78747 | 0.78747 | 0.0 | 85.19 Neigh | 0.030632 | 0.030632 | 0.030632 | 0.0 | 3.31 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 2.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.08 Other | | 0.07851 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435545 -395.1052 -395.1052 -43.087436 -47.969959 109.05778 -190.35013 -395.1052 0 1435600 -395.10564 -395.10564 0.16794922 -2.1177789 -0.21560239 2.8372289 -395.10564 0 1435700 -395.10566 -395.10566 -0.14849947 -0.66010682 0.10275685 0.11185157 -395.10566 0 1435800 -395.10566 -395.10566 -0.15514688 -0.41339226 -0.19325586 0.14120748 -395.10566 0 1435900 -395.10566 -395.10566 0.0055785664 -0.00014454012 0.017176188 -0.00029594829 -395.10566 0 1436000 -395.10566 -395.10566 -1.8128665e-05 -0.0011600259 -0.0010743707 0.0021800106 -395.10566 0 1436100 -395.10566 -395.10566 1.7351266e-06 5.7002574e-06 -1.1768364e-06 6.8195871e-07 -395.10566 0 1436200 -395.10566 -395.10566 3.5605939e-07 5.803134e-07 2.91859e-07 1.9600578e-07 -395.10566 0 1436282 -395.10566 -395.10566 -4.723511e-09 -5.7604996e-09 -5.8535845e-09 -2.556449e-09 -395.10566 0 Loop time of 0.843915 on 1 procs for 737 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105204352 -395.105655887 -395.105655887 Force two-norm initial, final = 0.275774 1.12783e-11 Force max component initial, final = 0.228677 7.03048e-12 Final line search alpha, max atom move = 1 7.03048e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72498 | 0.72498 | 0.72498 | 0.0 | 85.91 Neigh | 0.020478 | 0.020478 | 0.020478 | 0.0 | 2.43 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.07326 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1436282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436282 -395.06616 -395.06616 61.25325 -34.257604 -54.234792 272.25215 -395.06616 0 1436300 -395.06741 -395.06741 -19.836771 4.4351419 -55.738687 -8.2067697 -395.06741 0 1436400 -395.06754 -395.06754 -0.84774682 -0.035127807 -1.4800552 -1.0280574 -395.06754 0 1436500 -395.06754 -395.06754 1.4904388 -0.58578967 2.148446 2.90866 -395.06754 0 1436600 -395.06754 -395.06754 -0.063277413 0.23865076 0.0023749797 -0.43085798 -395.06754 0 1436700 -395.06754 -395.06754 0.084474294 0.26744788 0.039188925 -0.053213919 -395.06754 0 1436800 -395.06754 -395.06754 0.023782053 0.038565096 0.018156204 0.014624858 -395.06754 0 1436823 -395.06754 -395.06754 -0.0021204633 -0.0013160535 -0.00029381262 -0.004751524 -395.06754 0 Loop time of 0.616912 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 = -395.066155131 -395.067540347 -395.067540347 Force two-norm initial, final = 0.353796 6.58259e-06 Force max component initial, final = 0.32705 5.70686e-06 Final line search alpha, max atom move = 1 5.70686e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51898 | 0.51898 | 0.51898 | 0.0 | 84.13 Neigh | 0.028539 | 0.028539 | 0.028539 | 0.0 | 4.63 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.93 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.0507 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 54 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 : 1436823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436823 -395.0238 -395.0238 99.272301 23.297203 -81.465909 355.98561 -395.0238 0 1436900 -395.02587 -395.02587 15.079682 11.282428 24.54605 9.4105692 -395.02587 0 1437000 -395.02588 -395.02588 -2.1189193 -1.0240043 -1.7365973 -3.5961563 -395.02588 0 1437100 -395.02588 -395.02588 -0.52881989 -0.813896 -0.87223315 0.099669476 -395.02588 0 1437200 -395.02588 -395.02588 0.46155853 0.68944043 0.60522227 0.09001288 -395.02588 0 1437300 -395.02588 -395.02588 -0.034261334 -0.024179855 -0.031467891 -0.047136255 -395.02588 0 1437400 -395.02588 -395.02588 8.6059448e-05 0.001012225 0.00041358585 -0.0011676325 -395.02588 0 1437500 -395.02588 -395.02588 0.00011163671 0.0001153109 9.7979496e-05 0.00012161973 -395.02588 0 1437600 -395.02588 -395.02588 1.7284848e-07 2.578042e-07 2.1601283e-07 4.4728425e-08 -395.02588 0 1437700 -395.02588 -395.02588 1.1942788e-08 2.2419074e-08 -3.0056558e-09 1.6414947e-08 -395.02588 0 1437748 -395.02588 -395.02588 2.0721698e-10 1.362319e-09 1.3718894e-10 -8.7785704e-10 -395.02588 0 Loop time of 1.07567 on 1 procs for 925 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.023797498 -395.025883609 -395.025883609 Force two-norm initial, final = 0.459243 2.26974e-12 Force max component initial, final = 0.427682 1.63699e-12 Final line search alpha, max atom move = 1 1.63699e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9195 | 0.9195 | 0.9195 | 0.0 | 85.48 Neigh | 0.03245 | 0.03245 | 0.03245 | 0.0 | 3.02 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.08 Other | | 0.09172 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 62 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 : 1437748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437748 -394.98199 -394.98199 73.987673 16.441207 -93.668176 299.18999 -394.98199 0 1437800 -394.9833 -394.9833 -26.066746 -12.764974 -42.944367 -22.490896 -394.9833 0 1437900 -394.98334 -394.98334 -0.66529746 0.16525389 -0.48062624 -1.68052 -394.98334 0 1438000 -394.98334 -394.98334 -0.078528629 -0.026017399 -0.054143459 -0.15542503 -394.98334 0 1438100 -394.98334 -394.98334 -0.028821691 0.050887753 0.034561004 -0.17191383 -394.98334 0 1438200 -394.98334 -394.98334 -3.2287007e-05 -8.1519571e-05 -0.00028484938 0.00026950793 -394.98334 0 1438300 -394.98334 -394.98334 -1.113049e-05 3.5482971e-05 -4.4144016e-05 -2.4730423e-05 -394.98334 0 1438400 -394.98334 -394.98334 -9.2448961e-08 -5.5444156e-08 -1.2164899e-07 -1.0025374e-07 -394.98334 0 1438500 -394.98334 -394.98334 -7.8520987e-10 2.5828191e-08 -8.7404011e-09 -1.9443419e-08 -394.98334 0 1438600 -394.98334 -394.98334 -1.7746742e-09 -1.7714877e-09 -2.2285686e-09 -1.3239664e-09 -394.98334 0 1438605 -394.98334 -394.98334 3.1344035e-09 1.3907719e-09 4.2283859e-09 3.7840528e-09 -394.98334 0 Loop time of 0.983287 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981994682 -394.983340663 -394.983340663 Force two-norm initial, final = 0.392061 8.07846e-12 Force max component initial, final = 0.359506 5.08231e-12 Final line search alpha, max atom move = 1 5.08231e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84741 | 0.84741 | 0.84741 | 0.0 | 86.18 Neigh | 0.02203 | 0.02203 | 0.02203 | 0.0 | 2.24 Comm | 0.027976 | 0.027976 | 0.027976 | 0.0 | 2.85 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08482 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 1438605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438605 -394.9393 -394.9393 71.502876 24.066545 -70.884107 261.32619 -394.9393 0 1438700 -394.94024 -394.94024 1.032358 -0.14830748 1.8914778 1.3539036 -394.94024 0 1438800 -394.94025 -394.94025 -0.51014279 -0.69893389 -0.0097368631 -0.82175762 -394.94025 0 1438900 -394.94025 -394.94025 -0.18205413 -0.002628234 -0.089727925 -0.45380624 -394.94025 0 1439000 -394.94025 -394.94025 -0.0045381651 -0.0022425538 -0.012556223 0.0011842819 -394.94025 0 1439100 -394.94025 -394.94025 -0.0367409 -0.041247285 -0.034365252 -0.034610163 -394.94025 0 1439196 -394.94025 -394.94025 -0.00065825117 1.8629341e-05 -0.00024107625 -0.0017523066 -394.94025 0 Loop time of 0.702933 on 1 procs for 591 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939298893 -394.940251104 -394.940251104 Force two-norm initial, final = 0.338224 3.15245e-06 Force max component initial, final = 0.314046 2.10553e-06 Final line search alpha, max atom move = 1 2.10553e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 84.24 Neigh | 0.03042 | 0.03042 | 0.03042 | 0.0 | 4.33 Comm | 0.020774 | 0.020774 | 0.020774 | 0.0 | 2.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.08 Other | | 0.05885 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439196 -394.89869 -394.89869 85.123294 47.614707 -39.220114 246.97529 -394.89869 0 1439200 -394.89879 -394.89879 -66.762759 -128.07783 -148.75759 76.547137 -394.89879 0 1439300 -394.89947 -394.89947 -6.9923023 -10.464545 -11.02643 0.51406838 -394.89947 0 1439400 -394.89948 -394.89948 -0.31701931 -0.2060255 -0.14097399 -0.60405843 -394.89948 0 1439500 -394.89948 -394.89948 0.0080997503 0.070541868 -0.099678576 0.053435959 -394.89948 0 1439600 -394.89948 -394.89948 0.1519235 0.058269214 0.42911358 -0.031612297 -394.89948 0 1439700 -394.89948 -394.89948 -0.029769208 -0.032790914 -0.025860392 -0.030656317 -394.89948 0 1439800 -394.89948 -394.89948 -6.2759681e-05 0.00046429879 -0.00058606544 -6.6512397e-05 -394.89948 0 1439900 -394.89948 -394.89948 -6.9172287e-06 1.2184639e-05 8.2935412e-05 -0.00011587174 -394.89948 0 1440000 -394.89948 -394.89948 -5.5910372e-09 3.4658854e-08 -2.1072497e-09 -4.9324716e-08 -394.89948 0 1440081 -394.89948 -394.89948 -3.5172247e-09 9.3657586e-10 -5.426242e-09 -6.0620078e-09 -394.89948 0 Loop time of 0.976942 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.898689155 -394.899477499 -394.899477499 Force two-norm initial, final = 0.315385 1.06969e-11 Force max component initial, final = 0.296835 7.2852e-12 Final line search alpha, max atom move = 1 7.2852e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84799 | 0.84799 | 0.84799 | 0.0 | 86.80 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 1.89 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 2.80 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.08209 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 38 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 : 1440081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440081 -394.86416 -394.86416 97.126772 68.882923 -13.726342 236.22373 -394.86416 0 1440100 -394.8647 -394.8647 19.864517 21.733541 26.833365 11.026644 -394.8647 0 1440200 -394.86479 -394.86479 1.5573678 1.9407602 0.42605796 2.3052853 -394.86479 0 1440300 -394.86479 -394.86479 -0.088401959 -0.10899708 0.3706179 -0.5268267 -394.86479 0 1440400 -394.86479 -394.86479 -0.42582561 -0.40456297 -0.016132562 -0.85678129 -394.86479 0 1440500 -394.86479 -394.86479 -0.0074618743 0.019319196 -0.01213161 -0.029573209 -394.86479 0 1440600 -394.86479 -394.86479 0.00011087289 3.5214417e-05 5.6193075e-05 0.00024121117 -394.86479 0 1440700 -394.86479 -394.86479 -7.804381e-06 -4.7213695e-06 -5.1445392e-06 -1.3547234e-05 -394.86479 0 1440800 -394.86479 -394.86479 1.6470718e-07 1.8120933e-08 3.795089e-07 9.6491704e-08 -394.86479 0 1440900 -394.86479 -394.86479 1.9593906e-10 3.707376e-09 9.959529e-10 -4.1155118e-09 -394.86479 0 1441000 -394.86479 -394.86479 1.8690737e-09 3.3424257e-09 2.7583469e-09 -4.9355161e-10 -394.86479 0 1441065 -394.86479 -394.86479 -8.1350271e-10 1.338298e-10 -8.8514966e-10 -1.6891883e-09 -394.86479 0 Loop time of 1.11284 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.86415857 -394.86479396 -394.86479396 Force two-norm initial, final = 0.303085 2.53783e-12 Force max component initial, final = 0.283953 2.0304e-12 Final line search alpha, max atom move = 1 2.0304e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95905 | 0.95905 | 0.95905 | 0.0 | 86.18 Neigh | 0.028613 | 0.028613 | 0.028613 | 0.0 | 2.57 Comm | 0.031498 | 0.031498 | 0.031498 | 0.0 | 2.83 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.09 Other | | 0.09251 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 58 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 : 1441065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441065 -394.8391 -394.8391 95.908059 70.514777 1.2199236 215.98948 -394.8391 0 1441100 -394.83948 -394.83948 -13.819962 -2.1676601 -10.011631 -29.280596 -394.83948 0 1441200 -394.83953 -394.83953 -1.5397217 -1.4867074 -1.7255982 -1.4068595 -394.83953 0 1441300 -394.83953 -394.83953 -0.089159493 0.023446043 -0.38255467 0.091630153 -394.83953 0 1441400 -394.83953 -394.83953 0.055380865 0.093871326 0.010858488 0.061412783 -394.83953 0 1441500 -394.83953 -394.83953 -0.020182913 -0.01781117 -0.016290453 -0.026447116 -394.83953 0 1441600 -394.83953 -394.83953 -0.0043038099 -0.0059883516 -0.0034876314 -0.0034354466 -394.83953 0 1441700 -394.83953 -394.83953 -0.00048225125 -0.00062964826 -0.0004149357 -0.0004021698 -394.83953 0 1441800 -394.83953 -394.83953 -2.8487933e-07 1.1586173e-05 -1.2385661e-05 -5.5149711e-08 -394.83953 0 1441891 -394.83953 -394.83953 1.5336443e-08 1.8399527e-08 1.3075799e-08 1.4534004e-08 -394.83953 0 Loop time of 0.972385 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 = -394.839102985 -394.839532542 -394.839532542 Force two-norm initial, final = 0.277133 3.43154e-11 Force max component initial, final = 0.259672 2.21229e-11 Final line search alpha, max atom move = 1 2.21229e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81924 | 0.81924 | 0.81924 | 0.0 | 84.25 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 4.62 Comm | 0.028284 | 0.028284 | 0.028284 | 0.0 | 2.91 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.08 Other | | 0.07902 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441891 -394.82558 -394.82558 79.135759 50.818209 11.572964 175.0161 -394.82558 0 1441900 -394.8257 -394.8257 -5.0356439 -7.3937114 -7.7765732 0.063352839 -394.8257 0 1442000 -394.82579 -394.82579 -3.0667191 -4.9253564 -0.41347624 -3.8613247 -394.82579 0 1442100 -394.82579 -394.82579 0.19983218 -0.14341339 0.37609068 0.36681926 -394.82579 0 1442200 -394.82579 -394.82579 0.0041610492 -0.16367353 -0.016970983 0.19312766 -394.82579 0 1442300 -394.82579 -394.82579 -0.0056453862 -0.0016966015 0.023375491 -0.038615049 -394.82579 0 1442400 -394.82579 -394.82579 2.6859261e-05 0.00015084341 -0.00016393738 9.3671758e-05 -394.82579 0 1442424 -394.82579 -394.82579 -2.0478902e-06 -8.8307003e-05 0.00017952916 -9.7365831e-05 -394.82579 0 Loop time of 0.637081 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825584137 -394.825788878 -394.825788878 Force two-norm initial, final = 0.221141 2.80457e-07 Force max component initial, final = 0.210446 2.15914e-07 Final line search alpha, max atom move = 1 2.15914e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54165 | 0.54165 | 0.54165 | 0.0 | 85.02 Neigh | 0.0237 | 0.0237 | 0.0237 | 0.0 | 3.72 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 2.87 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.08 Other | | 0.05278 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442424 -394.82415 -394.82415 46.754479 11.326654 21.655627 107.28116 -394.82415 0 1442500 -394.82421 -394.82421 -0.33237317 -0.094927446 -0.29133181 -0.61086026 -394.82421 0 1442600 -394.82421 -394.82421 0.5261452 1.0227233 0.14441482 0.41129742 -394.82421 0 1442700 -394.82421 -394.82421 0.35438407 0.22380007 0.64032732 0.19902481 -394.82421 0 1442800 -394.82421 -394.82421 -0.022620233 -0.1344464 0.049516898 0.017068807 -394.82421 0 1442900 -394.82421 -394.82421 -0.016945825 -0.019105206 -0.01667371 -0.015058557 -394.82421 0 1443000 -394.82421 -394.82421 -0.0098778243 -0.0070909938 -0.017297653 -0.0052448259 -394.82421 0 1443100 -394.82421 -394.82421 -0.0015243028 -0.0014820058 -0.0017608856 -0.0013300169 -394.82421 0 1443200 -394.82421 -394.82421 0.031274398 0.038780689 0.025942967 0.029099539 -394.82421 0 Loop time of 0.856378 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.824148163 -394.824211246 -394.824211246 Force two-norm initial, final = 0.13336 6.62562e-05 Force max component initial, final = 0.129015 4.66413e-05 Final line search alpha, max atom move = 1 4.66413e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74642 | 0.74642 | 0.74642 | 0.0 | 87.16 Neigh | 0.014542 | 0.014542 | 0.014542 | 0.0 | 1.70 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.09 Other | | 0.071 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24094 ave 24094 max 24094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24094 Ave neighs/atom = 207.707 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443200 -394.83408 -394.83408 8.2293454 -33.909245 32.648375 25.948906 -394.83408 0 1443300 -394.83418 -394.83418 -0.49610217 -0.77520895 -0.86817003 0.15507248 -394.83418 0 1443400 -394.83418 -394.83418 -0.47024448 0.27580157 -1.2052464 -0.48128862 -394.83418 0 1443500 -394.83418 -394.83418 -0.669241 -0.089691396 -0.80393352 -1.1140981 -394.83418 0 1443600 -394.83418 -394.83418 -0.084438806 -0.095577749 -0.063032943 -0.094705726 -394.83418 0 1443700 -394.83418 -394.83418 -1.0762748e-05 -0.00011560455 6.9366286e-05 1.3950016e-05 -394.83418 0 1443800 -394.83418 -394.83418 6.1831795e-09 -6.9230687e-08 1.7200492e-07 -8.4224699e-08 -394.83418 0 1443900 -394.83418 -394.83418 -2.8317844e-09 3.3942603e-09 -6.0623702e-08 4.8734089e-08 -394.83418 0 1444000 -394.83418 -394.83418 5.8792178e-10 8.466938e-10 3.7906056e-10 5.3801099e-10 -394.83418 0 1444010 -394.83418 -394.83418 1.9095632e-10 -1.0916482e-10 1.4540648e-10 5.366273e-10 -394.83418 0 Loop time of 0.960391 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.834076998 -394.834180319 -394.834180319 Force two-norm initial, final = 0.0730646 1.0197e-12 Force max component initial, final = 0.0407814 6.45353e-13 Final line search alpha, max atom move = 1 6.45353e-13 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84111 | 0.84111 | 0.84111 | 0.0 | 87.58 Neigh | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 0.93 Comm | 0.026386 | 0.026386 | 0.026386 | 0.0 | 2.75 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.08299 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444010 -394.85389 -394.85389 -19.209805 -58.900372 48.827783 -47.556825 -394.85389 0 1444100 -394.85418 -394.85418 1.4368472 1.4718195 0.50747632 2.3312457 -394.85418 0 1444200 -394.85418 -394.85418 0.24380479 0.30403877 -0.43290531 0.86028092 -394.85418 0 1444300 -394.85418 -394.85418 0.65057873 0.81396941 1.2004219 -0.062655088 -394.85418 0 1444400 -394.85418 -394.85418 0.011503091 -0.54573712 0.66380093 -0.083554536 -394.85418 0 1444500 -394.85418 -394.85418 0.00011606219 0.0042997948 -0.0016359867 -0.0023156216 -394.85418 0 1444600 -394.85418 -394.85418 3.0817521e-06 3.0713862e-06 -8.7030854e-07 7.0441787e-06 -394.85418 0 1444700 -394.85418 -394.85418 -8.7993727e-07 -8.1639496e-07 -1.9388823e-07 -1.6295286e-06 -394.85418 0 1444800 -394.85418 -394.85418 4.7970937e-09 2.8621565e-08 4.4255819e-09 -1.8655866e-08 -394.85418 0 1444858 -394.85418 -394.85418 -4.0381466e-09 -1.6392509e-09 -4.3733109e-09 -6.101878e-09 -394.85418 0 Loop time of 0.99903 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853886572 -394.854177302 -394.854177302 Force two-norm initial, final = 0.120509 1.03447e-11 Force max component initial, final = 0.0708363 7.33826e-12 Final line search alpha, max atom move = 1 7.33826e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87988 | 0.87988 | 0.87988 | 0.0 | 88.07 Neigh | 0.0036142 | 0.0036142 | 0.0036142 | 0.0 | 0.36 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 2.71 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.09 Other | | 0.08745 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 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 : 1444858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444858 -394.88137 -394.88137 -28.314467 -52.724489 73.466345 -105.68526 -394.88137 0 1444900 -394.88187 -394.88187 17.325343 14.581537 22.445712 14.94878 -394.88187 0 1445000 -394.88188 -394.88188 -0.64835875 -0.86461309 0.34907503 -1.4295382 -394.88188 0 1445100 -394.88188 -394.88188 -0.49043738 -0.47811028 -0.92604704 -0.067154818 -394.88188 0 1445200 -394.88188 -394.88188 -0.40533798 -0.65433415 -0.60029888 0.038619099 -394.88188 0 1445300 -394.88188 -394.88188 -0.093282102 -0.15925336 -0.12303901 0.002446067 -394.88188 0 1445400 -394.88188 -394.88188 -0.15894946 0.020125978 -0.065392489 -0.43158187 -394.88188 0 1445500 -394.88188 -394.88188 -0.20599196 -0.24778124 -0.25268259 -0.11751205 -394.88188 0 1445600 -394.88188 -394.88188 -0.00072452723 0.001816773 -0.035348608 0.031358253 -394.88188 0 1445700 -394.88188 -394.88188 -0.00031322313 0.0060088426 -0.0098656665 0.0029171545 -394.88188 0 1445800 -394.88188 -394.88188 0.00026886579 0.00025306977 0.00023100185 0.00032252574 -394.88188 0 1445900 -394.88188 -394.88188 5.0439593e-06 4.4789305e-06 2.1772329e-06 8.4757144e-06 -394.88188 0 1446000 -394.88188 -394.88188 -2.0433779e-08 5.9761587e-08 -1.1080851e-07 -1.0254412e-08 -394.88188 0 1446100 -394.88188 -394.88188 -7.4854065e-10 -1.7514629e-09 1.962672e-10 -6.9042628e-10 -394.88188 0 1446135 -394.88188 -394.88188 4.7454598e-10 7.1901103e-10 3.535863e-10 3.510406e-10 -394.88188 0 Loop time of 1.49468 on 1 procs for 1277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881372289 -394.881882203 -394.881882203 Force two-norm initial, final = 0.179769 2.51629e-12 Force max component initial, final = 0.127093 8.64658e-13 Final line search alpha, max atom move = 1 8.64658e-13 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 87.41 Neigh | 0.019401 | 0.019401 | 0.019401 | 0.0 | 1.30 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 2.75 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.02 Modify | 0.0012562 | 0.0012562 | 0.0012562 | 0.0 | 0.08 Other | | 0.1261 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 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 : 1446135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446135 -394.91394 -394.91394 -29.606451 -32.143634 100.15751 -156.83323 -394.91394 0 1446200 -394.91467 -394.91467 -1.8128928 -0.80868814 -2.2473595 -2.3826309 -394.91467 0 1446300 -394.91469 -394.91469 -0.44172002 -1.4748736 -0.69241371 0.84212727 -394.91469 0 1446400 -394.91469 -394.91469 -0.0067837646 0.079507865 -0.13932387 0.039464716 -394.91469 0 1446500 -394.91469 -394.91469 0.22288409 0.20480845 0.17399298 0.28985085 -394.91469 0 1446600 -394.91469 -394.91469 -2.5845935e-05 -0.0001829381 7.1304523e-05 3.4095771e-05 -394.91469 0 1446700 -394.91469 -394.91469 -3.7841774e-08 7.9319842e-07 -7.0376751e-07 -2.0295623e-07 -394.91469 0 1446800 -394.91469 -394.91469 2.1550923e-08 1.9340545e-08 1.7266902e-08 2.8045321e-08 -394.91469 0 1446900 -394.91469 -394.91469 -2.9478061e-09 -1.8478348e-09 -5.870032e-09 -1.1255515e-09 -394.91469 0 1446961 -394.91469 -394.91469 3.5456681e-10 -3.2069521e-10 7.6547952e-10 6.1891612e-10 -394.91469 0 Loop time of 0.939117 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913940117 -394.914693813 -394.914693813 Force two-norm initial, final = 0.23943 1.61426e-12 Force max component initial, final = 0.188584 9.20193e-13 Final line search alpha, max atom move = 1 9.20193e-13 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81834 | 0.81834 | 0.81834 | 0.0 | 87.14 Neigh | 0.016857 | 0.016857 | 0.016857 | 0.0 | 1.80 Comm | 0.025669 | 0.025669 | 0.025669 | 0.0 | 2.73 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.08 Other | | 0.07732 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446961 -394.94968 -394.94968 -44.360454 -23.196613 115.18605 -225.0708 -394.94968 0 1447000 -394.95084 -394.95084 3.5584087 -1.5206334 13.317797 -1.1219376 -394.95084 0 1447100 -394.95095 -394.95095 1.5547456 0.9617942 2.0198712 1.6825715 -394.95095 0 1447200 -394.95095 -394.95095 -0.84536099 -1.0514789 -0.60355673 -0.88104736 -394.95095 0 1447300 -394.95095 -394.95095 -0.041627929 0.15790028 -0.17196155 -0.11082252 -394.95095 0 1447400 -394.95095 -394.95095 -0.0011115119 -0.0011942547 -0.0015924288 -0.00054785212 -394.95095 0 1447500 -394.95095 -394.95095 -6.2951996e-05 -7.4402866e-05 -3.0427625e-05 -8.4025496e-05 -394.95095 0 1447532 -394.95095 -394.95095 -6.0809357e-06 -3.9093009e-06 -7.8111883e-06 -6.522318e-06 -394.95095 0 Loop time of 0.675646 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949682734 -394.950953974 -394.950953974 Force two-norm initial, final = 0.318686 1.32339e-08 Force max component initial, final = 0.270608 9.38811e-09 Final line search alpha, max atom move = 1 9.38811e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57023 | 0.57023 | 0.57023 | 0.0 | 84.40 Neigh | 0.031279 | 0.031279 | 0.031279 | 0.0 | 4.63 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.85 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.08 Other | | 0.05418 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23868 ave 23868 max 23868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23868 Ave neighs/atom = 205.759 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447532 -394.98916 -394.98916 -91.78139 -38.40094 92.462983 -329.40621 -394.98916 0 1447600 -394.99141 -394.99141 -4.1804386 -4.6314665 -6.8749729 -1.0348762 -394.99141 0 1447700 -394.99149 -394.99149 1.7313067 1.7178424 2.2876198 1.1884579 -394.99149 0 1447800 -394.9915 -394.9915 0.67042578 1.7877662 -0.35529713 0.57880828 -394.9915 0 1447900 -394.9915 -394.9915 0.0066594428 0.02060308 0.023498245 -0.024122996 -394.9915 0 1448000 -394.9915 -394.9915 2.9778013e-05 8.3158047e-05 -6.1079649e-05 6.7255641e-05 -394.9915 0 1448100 -394.9915 -394.9915 2.0317463e-05 -0.00015671498 8.5013187e-05 0.00013265418 -394.9915 0 1448200 -394.9915 -394.9915 4.6400715e-07 2.9508684e-07 3.9807968e-07 6.9885494e-07 -394.9915 0 1448300 -394.9915 -394.9915 3.1644959e-10 -4.2676177e-10 1.0957942e-10 1.2665311e-09 -394.9915 0 1448321 -394.9915 -394.9915 -1.043006e-09 -4.2388654e-09 -6.9080223e-10 1.8006497e-09 -394.9915 0 Loop time of 0.959848 on 1 procs for 789 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989159429 -394.991500268 -394.991500268 Force two-norm initial, final = 0.430744 5.69274e-12 Force max component initial, final = 0.395991 5.09438e-12 Final line search alpha, max atom move = 1 5.09438e-12 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80038 | 0.80038 | 0.80038 | 0.0 | 83.39 Neigh | 0.054232 | 0.054232 | 0.054232 | 0.0 | 5.65 Comm | 0.027921 | 0.027921 | 0.027921 | 0.0 | 2.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.07635 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448321 -395.03201 -395.03201 -74.478092 25.973345 50.139502 -299.54712 -395.03201 0 1448400 -395.0336 -395.0336 -2.8029835 0.074729056 -2.9526613 -5.5310184 -395.0336 0 1448500 -395.03364 -395.03364 4.5543028 4.5519854 0.78998887 8.3209342 -395.03364 0 1448600 -395.03364 -395.03364 -0.14598512 0.074598437 -0.090174616 -0.42237918 -395.03364 0 1448700 -395.03364 -395.03364 -0.40755727 -1.6019531 1.0693105 -0.69002918 -395.03364 0 1448800 -395.03364 -395.03364 -0.053086418 -0.34732593 -0.075075906 0.26314258 -395.03364 0 1448900 -395.03364 -395.03364 -0.0093197256 0.0096756334 -0.015955151 -0.021679659 -395.03364 0 1449000 -395.03364 -395.03364 -0.0053491635 -0.01528296 0.0066455542 -0.0074100849 -395.03364 0 1449100 -395.03364 -395.03364 -0.00044303013 -0.0005595844 -0.00024260521 -0.00052690077 -395.03364 0 1449200 -395.03364 -395.03364 -0.00094728461 -0.0010650161 -0.00078306117 -0.00099377653 -395.03364 0 1449300 -395.03364 -395.03364 -5.8936803e-05 -5.4987585e-05 -4.928368e-05 -7.2539143e-05 -395.03364 0 1449400 -395.03364 -395.03364 -1.1759337e-08 -7.7673393e-09 -1.1938219e-08 -1.5572453e-08 -395.03364 0 1449450 -395.03364 -395.03364 2.3224307e-09 -4.4086766e-09 -7.7924564e-09 1.9168425e-08 -395.03364 0 Loop time of 1.35354 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032009104 -395.033640672 -395.033640672 Force two-norm initial, final = 0.380759 2.8531e-11 Force max component initial, final = 0.360004 2.3042e-11 Final line search alpha, max atom move = 1 2.3042e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 85.59 Neigh | 0.043111 | 0.043111 | 0.043111 | 0.0 | 3.19 Comm | 0.038438 | 0.038438 | 0.038438 | 0.0 | 2.84 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.08 Other | | 0.1122 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449450 -395.06887 -395.06887 -20.600421 139.21954 7.135964 -208.15676 -395.06887 0 1449500 -395.06957 -395.06957 -3.2184444 7.5145142 -2.2281645 -14.941683 -395.06957 0 1449600 -395.06961 -395.06961 -1.7750695 -2.3702437 -0.48113018 -2.4738346 -395.06961 0 1449700 -395.06961 -395.06961 -0.087222554 0.058796559 -0.57727276 0.25680854 -395.06961 0 1449800 -395.06961 -395.06961 -0.033622297 -0.059157679 -0.025528608 -0.016180603 -395.06961 0 1449900 -395.06961 -395.06961 -0.09507019 -0.082838567 -0.11786326 -0.084508744 -395.06961 0 1450000 -395.06961 -395.06961 -1.4504332e-05 7.9569072e-05 0.00021578828 -0.00033887035 -395.06961 0 1450100 -395.06961 -395.06961 -2.3534475e-09 2.383521e-08 -4.6875286e-08 1.5979733e-08 -395.06961 0 1450200 -395.06961 -395.06961 -1.2487702e-11 -2.1544417e-09 2.3170424e-09 -2.0006379e-10 -395.06961 0 1450275 -395.06961 -395.06961 7.3732135e-09 1.1665237e-08 6.7906937e-09 3.66371e-09 -395.06961 0 Loop time of 0.988634 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068867381 -395.069605828 -395.069605828 Force two-norm initial, final = 0.308632 1.70388e-11 Force max component initial, final = 0.250121 1.40121e-11 Final line search alpha, max atom move = 1 1.40121e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84521 | 0.84521 | 0.84521 | 0.0 | 85.49 Neigh | 0.033667 | 0.033667 | 0.033667 | 0.0 | 3.41 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 2.83 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.08 Other | | 0.08081 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 64 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 : 1450275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450275 -395.09442 -395.09442 15.66479 212.32084 -19.517346 -145.80913 -395.09442 0 1450300 -395.09476 -395.09476 -19.268215 -9.3029085 -17.555537 -30.946199 -395.09476 0 1450400 -395.09481 -395.09481 -0.16830563 -0.54989473 -0.30918166 0.3541595 -395.09481 0 1450500 -395.09481 -395.09481 0.33396097 0.048648424 0.31130248 0.64193201 -395.09481 0 1450600 -395.09481 -395.09481 0.013515788 -0.23647841 0.17435561 0.10267016 -395.09481 0 1450700 -395.09481 -395.09481 -0.0012016428 0.014221884 -0.019282886 0.0014560729 -395.09481 0 1450800 -395.09481 -395.09481 0.00077496863 0.00079725363 0.00065606949 0.00087158279 -395.09481 0 1450900 -395.09481 -395.09481 0.00013376868 8.7381855e-05 0.00024042691 7.3497289e-05 -395.09481 0 1451000 -395.09481 -395.09481 1.8984104e-06 1.3186316e-06 2.8180194e-06 1.5585803e-06 -395.09481 0 1451100 -395.09481 -395.09481 3.6192979e-10 8.2258671e-10 5.4787696e-09 -5.2155669e-09 -395.09481 0 1451200 -395.09481 -395.09481 5.0549159e-10 2.0317258e-09 -2.0817806e-09 1.5665296e-09 -395.09481 0 1451202 -395.09481 -395.09481 -4.5554961e-10 -1.6215373e-09 1.6855355e-09 -1.430647e-09 -395.09481 0 Loop time of 1.10622 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094423594 -395.094809673 -395.094809673 Force two-norm initial, final = 0.313355 3.4329e-12 Force max component initial, final = 0.255103 2.02534e-12 Final line search alpha, max atom move = 1 2.02534e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9486 | 0.9486 | 0.9486 | 0.0 | 85.75 Neigh | 0.034039 | 0.034039 | 0.034039 | 0.0 | 3.08 Comm | 0.031511 | 0.031511 | 0.031511 | 0.0 | 2.85 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.09088 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 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 : 1451202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451202 -395.11069 -395.11069 13.059624 169.51189 -20.638337 -109.69469 -395.11069 0 1451300 -395.1109 -395.1109 -1.5435746 -2.5207055 -0.80742892 -1.3025894 -395.1109 0 1451400 -395.1109 -395.1109 -0.42348294 -0.087936432 -0.98365023 -0.19886217 -395.1109 0 1451500 -395.1109 -395.1109 -0.037245798 -0.27243705 0.14247962 0.018220044 -395.1109 0 1451600 -395.1109 -395.1109 0.0029444854 0.0024849811 0.0033385435 0.0030099315 -395.1109 0 1451700 -395.1109 -395.1109 2.44536e-05 -9.4851307e-05 2.975872e-05 0.00013845339 -395.1109 0 1451800 -395.1109 -395.1109 -7.6214498e-07 -4.3191043e-06 -5.9964283e-08 2.0926336e-06 -395.1109 0 1451900 -395.1109 -395.1109 8.3394312e-09 -3.308958e-08 6.2498597e-08 -4.3907234e-09 -395.1109 0 1452000 -395.1109 -395.1109 -4.6629193e-09 4.618747e-10 -8.9322029e-09 -5.5184297e-09 -395.1109 0 1452080 -395.1109 -395.1109 6.6388228e-10 9.2359924e-10 1.0071825e-09 6.0865104e-11 -395.1109 0 Loop time of 1.02965 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110691966 -395.110903531 -395.110903531 Force two-norm initial, final = 0.245533 1.85616e-12 Force max component initial, final = 0.203662 1.21017e-12 Final line search alpha, max atom move = 1 1.21017e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89976 | 0.89976 | 0.89976 | 0.0 | 87.39 Neigh | 0.014148 | 0.014148 | 0.014148 | 0.0 | 1.37 Comm | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.74 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.08646 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23995 ave 23995 max 23995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23995 Ave neighs/atom = 206.853 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 : 1452080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452080 -395.12215 -395.12215 -1.8650402 78.922679 -14.567385 -69.950414 -395.12215 0 1452100 -395.1222 -395.1222 2.496201 3.0714106 2.3479484 2.0692441 -395.1222 0 1452200 -395.12221 -395.12221 -0.97419337 -2.4216949 1.272691 -1.7735761 -395.12221 0 1452300 -395.12221 -395.12221 -0.0024697917 0.001280224 -0.024382391 0.015692791 -395.12221 0 1452400 -395.12221 -395.12221 -0.0018230234 -0.0025552095 -0.0019698801 -0.00094398068 -395.12221 0 1452404 -395.12221 -395.12221 0.0037583971 0.0078492822 0.004108977 -0.00068306803 -395.12221 0 Loop time of 0.374448 on 1 procs for 324 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12214733 -395.122209032 -395.122209032 Force two-norm initial, final = 0.128636 1.08254e-05 Force max component initial, final = 0.0948199 9.42883e-06 Final line search alpha, max atom move = 1 9.42883e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32086 | 0.32086 | 0.32086 | 0.0 | 85.69 Neigh | 0.012077 | 0.012077 | 0.012077 | 0.0 | 3.23 Comm | 0.010738 | 0.010738 | 0.010738 | 0.0 | 2.87 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.08 Other | | 0.03041 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24024 ave 24024 max 24024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24024 Ave neighs/atom = 207.103 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452404 -395.13031 -395.13031 -14.748875 -19.063784 -7.0949696 -18.08787 -395.13031 0 1452500 -395.13033 -395.13033 -0.036029177 -0.37824566 -0.22614624 0.49630438 -395.13033 0 1452600 -395.13033 -395.13033 -0.0026079532 -0.0017749319 -0.0037242886 -0.0023246392 -395.13033 0 1452700 -395.13033 -395.13033 -7.8618288e-06 -8.1801363e-05 5.9455905e-05 -1.2400284e-06 -395.13033 0 1452800 -395.13033 -395.13033 1.0989313e-05 9.1193047e-06 8.3177666e-06 1.5530868e-05 -395.13033 0 1452847 -395.13033 -395.13033 1.3042044e-08 1.5918503e-08 1.273934e-08 1.0468288e-08 -395.13033 0 Loop time of 0.474613 on 1 procs for 443 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130313398 -395.130327713 -395.130327713 Force two-norm initial, final = 0.0349488 2.86385e-11 Force max component initial, final = 0.0229032 1.91245e-11 Final line search alpha, max atom move = 1 1.91245e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42084 | 0.42084 | 0.42084 | 0.0 | 88.67 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.37 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 2.66 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.08 Other | | 0.0389 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452847 -395.13265 -395.13265 -26.861471 -112.67933 2.4699868 29.624934 -395.13265 0 1452900 -395.13275 -395.13275 -4.7195362 -7.0609537 -5.6400976 -1.4575573 -395.13275 0 1453000 -395.13276 -395.13276 -0.18591123 -0.39872551 -0.12300298 -0.036005188 -395.13276 0 1453100 -395.13276 -395.13276 -0.23936326 -0.55514193 -0.18806042 0.025112559 -395.13276 0 1453200 -395.13276 -395.13276 0.11629314 0.21250136 0.10136079 0.035017282 -395.13276 0 1453300 -395.13276 -395.13276 3.4302422e-05 0.00073628742 -0.0011315599 0.00049817977 -395.13276 0 1453400 -395.13276 -395.13276 -6.0240087e-05 -6.1053275e-05 -6.1640708e-05 -5.8026279e-05 -395.13276 0 1453500 -395.13276 -395.13276 -1.0099834e-08 1.8831526e-09 -8.229742e-09 -2.3952914e-08 -395.13276 0 1453600 -395.13276 -395.13276 -3.6227997e-09 -5.8536217e-09 -6.9550489e-10 -4.3192725e-09 -395.13276 0 1453603 -395.13276 -395.13276 9.0015251e-09 1.3872826e-08 4.3810507e-09 8.7506989e-09 -395.13276 0 Loop time of 0.80825 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.132647723 -395.132755722 -395.132755722 Force two-norm initial, final = 0.143551 2.07563e-11 Force max component initial, final = 0.135371 1.66689e-11 Final line search alpha, max atom move = 1 1.66689e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71148 | 0.71148 | 0.71148 | 0.0 | 88.03 Neigh | 0.0098391 | 0.0098391 | 0.0098391 | 0.0 | 1.22 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.06424 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453603 -395.12374 -395.12374 -40.633045 -190.6434 3.5220888 65.222174 -395.12374 0 1453700 -395.12398 -395.12398 0.28288992 0.5708321 0.16831762 0.10952004 -395.12398 0 1453800 -395.12398 -395.12398 0.49432596 0.77334254 0.46677124 0.2428641 -395.12398 0 1453900 -395.12398 -395.12398 0.53739067 0.71260333 0.31532167 0.58424702 -395.12398 0 1454000 -395.12398 -395.12398 -0.0025244206 -0.001720888 -0.012565535 0.0067131608 -395.12398 0 1454100 -395.12398 -395.12398 -0.0057572844 -0.006979325 -0.0054262043 -0.0048663239 -395.12398 0 1454200 -395.12398 -395.12398 0.00031339237 0.0001432117 0.00014403586 0.00065292956 -395.12398 0 1454300 -395.12398 -395.12398 -2.1234059e-06 3.5003305e-06 -1.5071049e-05 5.200501e-06 -395.12398 0 1454400 -395.12398 -395.12398 -1.6245693e-08 -1.5203557e-08 -9.4555835e-09 -2.4077939e-08 -395.12398 0 1454468 -395.12398 -395.12398 -2.0847652e-09 2.2957628e-09 -4.5839571e-09 -3.9661012e-09 -395.12398 0 Loop time of 0.989402 on 1 procs for 865 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123742651 -395.123984628 -395.123984628 Force two-norm initial, final = 0.246677 8.14971e-12 Force max component initial, final = 0.229031 5.50618e-12 Final line search alpha, max atom move = 1 5.50618e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86382 | 0.86382 | 0.86382 | 0.0 | 87.31 Neigh | 0.015279 | 0.015279 | 0.015279 | 0.0 | 1.54 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.74 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Other | | 0.08214 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 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 : 1454468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454468 -395.09991 -395.09991 -24.749417 -177.18741 -19.656161 122.59532 -395.09991 0 1454500 -395.10037 -395.10037 -0.67653022 -0.36738601 -1.5425221 -0.11968258 -395.10037 0 1454600 -395.10038 -395.10038 -1.2087579 0.079681562 -1.2376622 -2.4682929 -395.10038 0 1454700 -395.10038 -395.10038 -0.33821404 -0.69473602 -0.33798571 0.018079612 -395.10038 0 1454800 -395.10038 -395.10038 -0.17255124 -0.31874464 -0.020893439 -0.17801565 -395.10038 0 1454900 -395.10038 -395.10038 0.0030330774 -0.026249369 0.076006061 -0.04065746 -395.10038 0 1455000 -395.10038 -395.10038 -0.00072435888 -0.00080790788 -0.00076709016 -0.00059807859 -395.10038 0 1455100 -395.10038 -395.10038 -1.1342404e-08 -9.4630402e-05 3.2701596e-05 6.1894778e-05 -395.10038 0 1455200 -395.10038 -395.10038 1.6586577e-07 1.4511728e-07 1.6712878e-07 1.8535125e-07 -395.10038 0 1455300 -395.10038 -395.10038 -1.0150035e-08 -7.7100777e-09 -1.5208537e-08 -7.531491e-09 -395.10038 0 1455373 -395.10038 -395.10038 1.2809989e-09 1.0902884e-09 8.2324134e-10 1.929467e-09 -395.10038 0 Loop time of 0.986602 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099914285 -395.100379181 -395.100379181 Force two-norm initial, final = 0.268461 4.31584e-12 Force max component initial, final = 0.212858 2.31744e-12 Final line search alpha, max atom move = 1 2.31744e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85965 | 0.85965 | 0.85965 | 0.0 | 87.13 Neigh | 0.018675 | 0.018675 | 0.018675 | 0.0 | 1.89 Comm | 0.027633 | 0.027633 | 0.027633 | 0.0 | 2.80 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.09 Other | | 0.0796 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455373 -395.0634 -395.0634 33.107312 -78.736841 -50.300527 228.3593 -395.0634 0 1455400 -395.06442 -395.06442 17.845311 22.108714 -3.4412894 34.868508 -395.06442 0 1455500 -395.06448 -395.06448 -2.7942525 -4.2725027 -1.0763063 -3.0339486 -395.06448 0 1455600 -395.06448 -395.06448 0.93267744 1.0541686 0.38038485 1.3634788 -395.06448 0 1455700 -395.06448 -395.06448 0.12403188 -0.040506491 0.27252801 0.14007413 -395.06448 0 1455800 -395.06448 -395.06448 0.84112688 0.87291933 1.1460514 0.5044099 -395.06448 0 1455900 -395.06448 -395.06448 0.13644109 0.083444597 0.21241139 0.11346728 -395.06448 0 1456000 -395.06448 -395.06448 0.01133129 0.011262966 0.022663823 6.7080213e-05 -395.06448 0 1456100 -395.06448 -395.06448 -0.015966516 -0.052765496 0.010554664 -0.0056887157 -395.06448 0 1456200 -395.06448 -395.06448 -1.3309893e-08 1.4330443e-06 -5.2314098e-06 3.7584358e-06 -395.06448 0 1456300 -395.06448 -395.06448 4.2665918e-10 -1.2491436e-08 6.1451353e-09 7.6262779e-09 -395.06448 0 1456400 -395.06448 -395.06448 -3.5046982e-08 -2.5463279e-08 -3.9007698e-08 -4.0669969e-08 -395.06448 0 1456466 -395.06448 -395.06448 -2.0053294e-09 -1.6814073e-09 -2.6237454e-09 -1.7108355e-09 -395.06448 0 Loop time of 1.19135 on 1 procs for 1093 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063398403 -395.064478196 -395.064478196 Force two-norm initial, final = 0.312703 4.67579e-12 Force max component initial, final = 0.274326 3.15223e-12 Final line search alpha, max atom move = 1 3.15223e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 86.96 Neigh | 0.02499 | 0.02499 | 0.02499 | 0.0 | 2.10 Comm | 0.033503 | 0.033503 | 0.033503 | 0.0 | 2.81 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.08 Other | | 0.0956 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 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 : 1456466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456466 -395.02104 -395.02104 90.539611 2.3764415 -74.041051 343.28344 -395.02104 0 1456500 -395.02303 -395.02303 -58.247306 -128.51083 -20.529258 -25.701835 -395.02303 0 1456600 -395.02312 -395.02312 -8.6816677 -15.359849 -2.015783 -8.6693716 -395.02312 0 1456700 -395.02312 -395.02312 -0.035103994 -0.061122626 0.011229769 -0.055419126 -395.02312 0 1456800 -395.02312 -395.02312 -0.018961238 -0.018273411 -0.018651857 -0.019958444 -395.02312 0 1456900 -395.02312 -395.02312 -1.5144028e-05 0.00026348499 -0.00032591116 1.6994085e-05 -395.02312 0 1457000 -395.02312 -395.02312 -2.8634754e-07 2.1953395e-06 2.5885939e-07 -3.3132415e-06 -395.02312 0 1457100 -395.02312 -395.02312 6.1876413e-08 1.5524778e-08 1.0386836e-07 6.6236104e-08 -395.02312 0 1457200 -395.02312 -395.02312 -8.5577287e-10 -8.09273e-10 -8.6336583e-10 -8.9467978e-10 -395.02312 0 1457233 -395.02312 -395.02312 2.0243096e-10 -1.488133e-10 8.457943e-10 -8.968811e-11 -395.02312 0 Loop time of 0.857514 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02103524 -395.023124609 -395.023124609 Force two-norm initial, final = 0.44238 1.59228e-12 Force max component initial, final = 0.412411 1.01642e-12 Final line search alpha, max atom move = 1 1.01642e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74066 | 0.74066 | 0.74066 | 0.0 | 86.37 Neigh | 0.023281 | 0.023281 | 0.023281 | 0.0 | 2.71 Comm | 0.024015 | 0.024015 | 0.024015 | 0.0 | 2.80 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.08 Other | | 0.06867 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457233 -394.97941 -394.97941 85.961377 14.789075 -87.326044 330.4211 -394.97941 0 1457300 -394.98112 -394.98112 -32.584682 -28.828832 -28.744804 -40.180409 -394.98112 0 1457400 -394.98115 -394.98115 -5.1649257 -7.9288372 -2.5862778 -4.979662 -394.98115 0 1457500 -394.98115 -394.98115 0.041941912 0.11796415 -0.1916389 0.19950049 -394.98115 0 1457600 -394.98115 -394.98115 -0.0066995257 -0.080931264 0.042124148 0.018708538 -394.98115 0 1457700 -394.98115 -394.98115 0.00027736897 7.8678979e-05 0.00048353769 0.00026989025 -394.98115 0 1457800 -394.98115 -394.98115 -5.3128806e-07 1.1712132e-06 -1.0026596e-07 -2.6648114e-06 -394.98115 0 1457825 -394.98115 -394.98115 -1.0501099e-06 -6.1612202e-07 -1.591628e-06 -9.4257981e-07 -394.98115 0 Loop time of 0.723782 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.979413394 -394.981149783 -394.981149783 Force two-norm initial, final = 0.428728 2.47805e-09 Force max component initial, final = 0.397022 1.91303e-09 Final line search alpha, max atom move = 1 1.91303e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60531 | 0.60531 | 0.60531 | 0.0 | 83.63 Neigh | 0.038986 | 0.038986 | 0.038986 | 0.0 | 5.39 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 2.92 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.0576 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 77 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 : 1457825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457825 -394.93747 -394.93747 75.527829 14.951243 -70.517521 282.14977 -394.93747 0 1457900 -394.93862 -394.93862 -1.2489603 -1.9872683 -1.0167091 -0.7429036 -394.93862 0 1458000 -394.93863 -394.93863 -0.17680173 1.6474197 -0.61368977 -1.5641351 -394.93863 0 1458100 -394.93863 -394.93863 -0.0020260634 0.0098228414 -0.0055755459 -0.010325486 -394.93863 0 1458200 -394.93863 -394.93863 -0.0012497123 -0.00076863788 -0.00091461823 -0.0020658809 -394.93863 0 1458300 -394.93863 -394.93863 -1.7510166e-06 -1.7676987e-06 -1.7750404e-06 -1.7103106e-06 -394.93863 0 1458400 -394.93863 -394.93863 1.8654311e-08 2.4131589e-08 1.5105356e-08 1.6725989e-08 -394.93863 0 1458468 -394.93863 -394.93863 4.9503646e-09 4.966695e-09 9.8061724e-09 7.8226318e-11 -394.93863 0 Loop time of 0.933066 on 1 procs for 643 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.937470255 -394.938632687 -394.938632687 Force two-norm initial, final = 0.363434 1.91223e-11 Force max component initial, final = 0.339069 1.17875e-11 Final line search alpha, max atom move = 1 1.17875e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80633 | 0.80633 | 0.80633 | 0.0 | 86.42 Neigh | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.62 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 2.80 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.07538 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1458468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458468 -394.89651 -394.89651 86.723963 38.393502 -42.777246 264.55563 -394.89651 0 1458500 -394.89741 -394.89741 12.422137 7.678113 3.2070659 26.381233 -394.89741 0 1458600 -394.89746 -394.89746 -0.30752935 -0.26533103 -0.43357732 -0.2236797 -394.89746 0 1458700 -394.89746 -394.89746 0.55433079 0.32316345 0.87913255 0.46069636 -394.89746 0 1458800 -394.89746 -394.89746 0.014194041 0.014158966 0.099089693 -0.070666536 -394.89746 0 1458900 -394.89746 -394.89746 -0.0053773541 -0.0051228092 -0.0053888354 -0.0056204178 -394.89746 0 1459000 -394.89746 -394.89746 -3.9622414e-06 -4.7312295e-05 -8.450758e-05 0.00011993315 -394.89746 0 1459100 -394.89746 -394.89746 2.2692887e-07 1.4768118e-07 4.0514383e-07 1.2796161e-07 -394.89746 0 1459200 -394.89746 -394.89746 -3.7816172e-09 -2.6075139e-08 1.3214152e-08 1.5161362e-09 -394.89746 0 1459221 -394.89746 -394.89746 1.8419373e-08 4.2116009e-08 -3.9236722e-10 1.3534476e-08 -394.89746 0 Loop time of 0.94935 on 1 procs for 753 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.896505956 -394.897457628 -394.897457628 Force two-norm initial, final = 0.336527 5.37295e-11 Force max component initial, final = 0.317966 5.06248e-11 Final line search alpha, max atom move = 1 5.06248e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79863 | 0.79863 | 0.79863 | 0.0 | 84.12 Neigh | 0.033197 | 0.033197 | 0.033197 | 0.0 | 3.50 Comm | 0.044712 | 0.044712 | 0.044712 | 0.0 | 4.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.08 Other | | 0.07191 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 59 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 : 1459221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459221 -394.86012 -394.86012 99.33316 65.288769 -18.094102 250.80481 -394.86012 0 1459300 -394.86089 -394.86089 -4.0144253 -5.5993813 2.4899303 -8.9338249 -394.86089 0 1459400 -394.86091 -394.86091 0.27977154 0.62882404 0.70706821 -0.49657763 -394.86091 0 1459500 -394.86091 -394.86091 0.22954106 0.45198973 0.20601017 0.03062329 -394.86091 0 1459600 -394.86091 -394.86091 1.5249436 1.5078376 2.7083371 0.35865618 -394.86091 0 1459700 -394.86091 -394.86091 -0.012284242 -0.010778681 -0.013307382 -0.012766663 -394.86091 0 1459800 -394.86091 -394.86091 -3.1193638e-05 0.00023307928 -0.0014022004 0.0010755402 -394.86091 0 1459900 -394.86091 -394.86091 -7.9194233e-06 -6.7070877e-06 -1.1354843e-05 -5.6963389e-06 -394.86091 0 1460000 -394.86091 -394.86091 3.4331879e-10 1.5339039e-09 -3.8102903e-10 -1.2291853e-10 -394.86091 0 1460095 -394.86091 -394.86091 -3.2187124e-09 -3.3386451e-09 -2.9316217e-09 -3.3858702e-09 -394.86091 0 Loop time of 1.35333 on 1 procs for 874 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860123094 -394.860906958 -394.860906958 Force two-norm initial, final = 0.320949 9.20394e-12 Force max component initial, final = 0.301483 4.06981e-12 Final line search alpha, max atom move = 1 4.06981e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 85.53 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 2.29 Comm | 0.028793 | 0.028793 | 0.028793 | 0.0 | 2.13 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.1349 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24113 ave 24113 max 24113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24113 Ave neighs/atom = 207.871 Neighbor list builds = 62 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 : 1460095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460095 -394.83177 -394.83177 104.11101 79.957937 -0.84736064 233.22247 -394.83177 0 1460100 -394.83194 -394.83194 135.8115 26.760038 1.7132304 378.96124 -394.83194 0 1460200 -394.83234 -394.83234 1.8913578 3.3025289 3.0010663 -0.62952168 -394.83234 0 1460300 -394.83235 -394.83235 0.041906497 0.029377614 0.061755037 0.03458684 -394.83235 0 1460400 -394.83235 -394.83235 -1.3839925e-05 0.00015751666 -0.00022855602 2.9519585e-05 -394.83235 0 1460500 -394.83235 -394.83235 -2.3349432e-07 6.5332384e-09 -5.2701399e-07 -1.800022e-07 -394.83235 0 1460600 -394.83235 -394.83235 -9.8537553e-09 -2.3368033e-08 2.6262498e-09 -8.8194828e-09 -394.83235 0 1460686 -394.83235 -394.83235 2.5686174e-09 -4.315707e-09 1.3450686e-08 -1.4291266e-09 -394.83235 0 Loop time of 1.02374 on 1 procs for 591 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.831770278 -394.832346656 -394.832346656 Force two-norm initial, final = 0.302064 2.17728e-11 Force max component initial, final = 0.280395 1.61757e-11 Final line search alpha, max atom move = 1 1.61757e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85228 | 0.85228 | 0.85228 | 0.0 | 83.25 Neigh | 0.046141 | 0.046141 | 0.046141 | 0.0 | 4.51 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 3.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.07 Other | | 0.08805 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 40 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 : 1460686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460686 -394.81387 -394.81387 91.286845 68.087479 7.6257541 198.1473 -394.81387 0 1460700 -394.81411 -394.81411 -10.206135 -18.867887 -4.0834932 -7.6670253 -394.81411 0 1460800 -394.81419 -394.81419 2.456502 4.5709978 1.6751305 1.1233777 -394.81419 0 1460900 -394.81419 -394.81419 0.37595373 0.35753927 0.4990448 0.27127712 -394.81419 0 1461000 -394.81419 -394.81419 0.032346493 0.051246223 -0.13190643 0.17769968 -394.81419 0 1461100 -394.81419 -394.81419 0.0065903502 0.12403991 0.026888161 -0.13115702 -394.81419 0 1461167 -394.81419 -394.81419 0.003413533 0.0033038714 0.0032622597 0.0036744681 -394.81419 0 Loop time of 0.856274 on 1 procs for 481 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.813874171 -394.814193021 -394.814193021 Force two-norm initial, final = 0.254821 8.78516e-06 Force max component initial, final = 0.238267 4.41832e-06 Final line search alpha, max atom move = 1 4.41832e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69305 | 0.69305 | 0.69305 | 0.0 | 80.94 Neigh | 0.043836 | 0.043836 | 0.043836 | 0.0 | 5.12 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 4.14 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.08323 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 50 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 : 1461167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461167 -394.80742 -394.80742 61.032531 32.325611 14.590776 136.18121 -394.80742 0 1461200 -394.80751 -394.80751 -9.471892 -13.438517 6.2468978 -21.224057 -394.80751 0 1461300 -394.80753 -394.80753 0.091423372 -0.66726981 1.1942941 -0.25275415 -394.80753 0 1461400 -394.80753 -394.80753 -0.028899347 -0.022202106 -0.25464254 0.19014661 -394.80753 0 1461500 -394.80753 -394.80753 -1.6214327e-06 -0.00073595611 -1.8808088e-05 0.0007498999 -394.80753 0 1461600 -394.80753 -394.80753 -6.1731152e-07 -4.7604255e-07 -1.1099906e-06 -2.6590138e-07 -394.80753 0 1461700 -394.80753 -394.80753 1.3916218e-09 4.9898353e-09 9.202588e-10 -1.7352287e-09 -394.80753 0 1461800 -394.80753 -394.80753 -1.4756374e-09 -1.5056706e-08 5.3712776e-09 5.2585157e-09 -394.80753 0 1461832 -394.80753 -394.80753 5.366565e-09 8.4049119e-09 3.5363371e-09 4.1584459e-09 -394.80753 0 Loop time of 1.18806 on 1 procs for 665 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.807424145 -394.807527644 -394.807527644 Force two-norm initial, final = 0.170099 1.24459e-11 Force max component initial, final = 0.163779 1.01091e-11 Final line search alpha, max atom move = 1 1.01091e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 87.69 Neigh | 0.027128 | 0.027128 | 0.027128 | 0.0 | 2.28 Comm | 0.02547 | 0.02547 | 0.02547 | 0.0 | 2.14 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.07 Other | | 0.09268 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 42 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 : 1461832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461832 -394.81218 -394.81218 19.926797 -16.678937 22.291545 54.167783 -394.81218 0 1461900 -394.81224 -394.81224 -0.13912309 -0.66001886 -0.0013929893 0.24404257 -394.81224 0 1462000 -394.81224 -394.81224 -0.99762307 -0.73808207 -0.67538069 -1.5794065 -394.81224 0 1462100 -394.81224 -394.81224 0.022672113 -0.028232969 -0.046118386 0.14236769 -394.81224 0 1462200 -394.81224 -394.81224 -0.00038890388 -0.00069523556 -0.00031670794 -0.00015476815 -394.81224 0 1462300 -394.81224 -394.81224 -1.0470408e-05 6.0955934e-06 -2.3378595e-05 -1.4128222e-05 -394.81224 0 1462400 -394.81224 -394.81224 -1.6375133e-06 -2.752554e-06 -1.6091191e-06 -5.5086682e-07 -394.81224 0 1462500 -394.81224 -394.81224 9.1257617e-07 -1.8342583e-06 2.3665449e-06 2.2054418e-06 -394.81224 0 1462600 -394.81224 -394.81224 2.2640586e-08 -1.6736344e-07 1.2538398e-07 1.0990122e-07 -394.81224 0 1462688 -394.81224 -394.81224 1.4625922e-09 1.6877328e-09 1.3725784e-09 1.3274655e-09 -394.81224 0 Loop time of 1.16603 on 1 procs for 856 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.812182563 -394.812243261 -394.812243261 Force two-norm initial, final = 0.0775035 3.39792e-12 Force max component initial, final = 0.065151 2.03008e-12 Final line search alpha, max atom move = 1 2.03008e-12 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 87.84 Neigh | 0.0086358 | 0.0086358 | 0.0086358 | 0.0 | 0.74 Comm | 0.029197 | 0.029197 | 0.029197 | 0.0 | 2.50 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.08 Other | | 0.1029 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 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 : 1462688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462688 -394.82721 -394.82721 -16.254211 -54.768939 33.25517 -27.248866 -394.82721 0 1462700 -394.82742 -394.82742 2.0219708 -5.1769136 6.2300213 5.0128047 -394.82742 0 1462800 -394.82743 -394.82743 -0.025850154 0.088141459 -0.24769787 0.082005949 -394.82743 0 1462900 -394.82743 -394.82743 0.13166135 0.024402993 -0.11574401 0.48632506 -394.82743 0 1463000 -394.82743 -394.82743 0.033058785 -0.022690466 0.038684845 0.083181976 -394.82743 0 1463100 -394.82743 -394.82743 0.0056559843 -0.020021668 0.15245934 -0.11546972 -394.82743 0 1463200 -394.82743 -394.82743 -6.6599806e-06 -8.4736268e-05 -0.00014907255 0.00021382888 -394.82743 0 1463300 -394.82743 -394.82743 -1.405799e-07 -2.0681905e-06 1.2855889e-06 3.6086191e-07 -394.82743 0 1463400 -394.82743 -394.82743 1.2630351e-08 6.6503276e-09 1.4216672e-08 1.7024053e-08 -394.82743 0 1463500 -394.82743 -394.82743 -1.2655863e-11 -3.01178e-10 -2.6932789e-10 5.3253831e-10 -394.82743 0 1463523 -394.82743 -394.82743 1.0609308e-09 -1.0789998e-09 1.8715602e-09 2.3902319e-09 -394.82743 0 Loop time of 1.27629 on 1 procs for 835 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827210059 -394.827428584 -394.827428584 Force two-norm initial, final = 0.0958773 3.92103e-12 Force max component initial, final = 0.0658748 2.8748e-12 Final line search alpha, max atom move = 1 2.8748e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 88.18 Neigh | 0.0055649 | 0.0055649 | 0.0055649 | 0.0 | 0.44 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 2.98 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.08 Other | | 0.1061 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1463523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463523 -394.851 -394.851 -33.552273 -60.032525 52.681536 -93.305829 -394.851 0 1463600 -394.85146 -394.85146 -0.058694152 0.50473322 -0.4247948 -0.25602088 -394.85146 0 1463700 -394.85146 -394.85146 -0.087781221 -0.067949395 -0.087286543 -0.10810772 -394.85146 0 1463800 -394.85146 -394.85146 0.023960623 0.042267943 -0.017895285 0.04750921 -394.85146 0 1463900 -394.85146 -394.85146 0.084465252 0.096094587 0.10526986 0.052031308 -394.85146 0 1464000 -394.85146 -394.85146 -0.0029827934 -0.004101483 -0.0011777081 -0.0036691889 -394.85146 0 1464100 -394.85146 -394.85146 2.4963167e-05 2.0526309e-05 2.3766822e-05 3.059637e-05 -394.85146 0 1464200 -394.85146 -394.85146 1.7561721e-08 4.6418494e-08 2.3403403e-08 -1.7136735e-08 -394.85146 0 1464300 -394.85146 -394.85146 -1.3559662e-08 7.2700045e-09 -6.1245622e-10 -4.7336535e-08 -394.85146 0 1464326 -394.85146 -394.85146 3.8088085e-09 2.3667331e-09 6.9882271e-09 2.0714654e-09 -394.85146 0 Loop time of 1.08128 on 1 procs for 803 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.851003612 -394.851464185 -394.851464185 Force two-norm initial, final = 0.160682 1.21263e-11 Force max component initial, final = 0.112219 8.40303e-12 Final line search alpha, max atom move = 1 8.40303e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92848 | 0.92848 | 0.92848 | 0.0 | 85.87 Neigh | 0.016879 | 0.016879 | 0.016879 | 0.0 | 1.56 Comm | 0.037362 | 0.037362 | 0.037362 | 0.0 | 3.46 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.08 Other | | 0.09756 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464326 -394.88145 -394.88145 -37.085235 -41.298456 76.273639 -146.23089 -394.88145 0 1464400 -394.88215 -394.88215 0.56565692 1.4824864 8.0476293 -7.8331449 -394.88215 0 1464500 -394.88215 -394.88215 0.85075554 0.38785802 1.6545917 0.5098169 -394.88215 0 1464600 -394.88215 -394.88215 -0.38406752 -0.83290904 -0.73105456 0.41176103 -394.88215 0 1464700 -394.88215 -394.88215 0.10756668 0.36543621 -0.30446861 0.26173244 -394.88215 0 1464800 -394.88215 -394.88215 -0.00033604326 0.00035994435 -0.00065879589 -0.00070927825 -394.88215 0 1464900 -394.88215 -394.88215 0.00063708255 0.00081064284 0.00064608746 0.00045451736 -394.88215 0 1465000 -394.88215 -394.88215 -2.502438e-06 -4.7482723e-06 -3.6605642e-06 9.0152236e-07 -394.88215 0 1465100 -394.88215 -394.88215 4.354639e-08 3.1772265e-08 5.2900364e-08 4.5966541e-08 -394.88215 0 1465128 -394.88215 -394.88215 -1.3155137e-08 2.2583637e-10 2.5504991e-09 -4.2241746e-08 -394.88215 0 Loop time of 1.23704 on 1 procs for 802 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881448726 -394.882153932 -394.882153932 Force two-norm initial, final = 0.21764 5.16524e-11 Force max component initial, final = 0.175855 5.08028e-11 Final line search alpha, max atom move = 1 5.08028e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 88.33 Neigh | 0.023503 | 0.023503 | 0.023503 | 0.0 | 1.90 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 2.39 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.09018 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1465128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465128 -394.91646 -394.91646 -40.677303 -20.23739 97.333956 -199.12847 -394.91646 0 1465200 -394.91747 -394.91747 -0.18696645 -2.3285809 -0.15029999 1.9179816 -394.91747 0 1465300 -394.91748 -394.91748 1.2984309 2.2895667 1.0086637 0.59706231 -394.91748 0 1465400 -394.91748 -394.91748 0.15399133 0.046549097 0.492004 -0.0765791 -394.91748 0 1465500 -394.91748 -394.91748 -0.049464994 -0.10050801 -0.079865134 0.031978162 -394.91748 0 1465600 -394.91748 -394.91748 0.0015554485 0.014762335 -0.016511503 0.0064155138 -394.91748 0 1465700 -394.91748 -394.91748 0.00074660829 0.00059822893 0.00069678167 0.00094481426 -394.91748 0 1465800 -394.91748 -394.91748 1.0689798e-06 2.2041508e-05 -2.0773747e-05 1.9391783e-06 -394.91748 0 1465900 -394.91748 -394.91748 3.0737542e-07 4.3214855e-07 2.0633366e-07 2.8364406e-07 -394.91748 0 1466000 -394.91748 -394.91748 9.966023e-09 7.7988486e-09 9.3246271e-09 1.2774593e-08 -394.91748 0 1466041 -394.91748 -394.91748 -4.5837135e-09 -8.0397654e-09 -2.4424826e-09 -3.2688924e-09 -394.91748 0 Loop time of 1.9951 on 1 procs for 913 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.916456542 -394.917483132 -394.917483132 Force two-norm initial, final = 0.280913 1.45967e-11 Force max component initial, final = 0.239441 9.66637e-12 Final line search alpha, max atom move = 1 9.66637e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7155 | 1.7155 | 1.7155 | 0.0 | 85.98 Neigh | 0.027164 | 0.027164 | 0.027164 | 0.0 | 1.36 Comm | 0.043066 | 0.043066 | 0.043066 | 0.0 | 2.16 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.05 Other | | 0.2082 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 46 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 : 1466041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466041 -394.95506 -394.95506 -66.875154 -23.743403 103.95106 -280.83311 -394.95506 0 1466100 -394.95683 -394.95683 9.1222814 0.43067119 19.033267 7.9029057 -394.95683 0 1466200 -394.95689 -394.95689 0.039483079 0.19544073 -0.47034029 0.3933488 -394.95689 0 1466300 -394.95689 -394.95689 0.0075313409 -0.0029383707 0.01253307 0.012999323 -394.95689 0 1466400 -394.95689 -394.95689 8.5994348e-05 0.0018840827 0.001949293 -0.0035753927 -394.95689 0 1466500 -394.95689 -394.95689 5.160018e-08 -3.7873728e-06 -2.3293371e-06 6.2715104e-06 -394.95689 0 1466600 -394.95689 -394.95689 -3.2480593e-08 -3.1792032e-08 -3.9718351e-09 -6.1677912e-08 -394.95689 0 1466700 -394.95689 -394.95689 1.1352251e-09 5.1362546e-09 2.2033873e-10 -1.9509181e-09 -394.95689 0 1466713 -394.95689 -394.95689 -1.9724274e-09 -8.4571043e-10 -2.5867125e-09 -2.4848595e-09 -394.95689 0 Loop time of 1.11505 on 1 procs for 672 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.955060633 -394.956894531 -394.956894531 Force two-norm initial, final = 0.376387 4.67268e-12 Force max component initial, final = 0.33764 3.10864e-12 Final line search alpha, max atom move = 1 3.10864e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90925 | 0.90925 | 0.90925 | 0.0 | 81.54 Neigh | 0.081687 | 0.081687 | 0.081687 | 0.0 | 7.33 Comm | 0.02383 | 0.02383 | 0.02383 | 0.0 | 2.14 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.09941 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 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 : 1466713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466713 -394.99867 -394.99867 -96.604358 -16.398267 78.451526 -351.86633 -394.99867 0 1466800 -395.00109 -395.00109 -4.2288324 3.218079 -10.304668 -5.5999078 -395.00109 0 1466900 -395.00112 -395.00112 -0.44163069 -0.5520453 -0.37913595 -0.39371083 -395.00112 0 1467000 -395.00112 -395.00112 -0.058731644 -0.082003708 -0.087265353 -0.0069258721 -395.00112 0 1467100 -395.00112 -395.00112 -0.049051898 -0.0082828613 -0.091961447 -0.046911384 -395.00112 0 1467200 -395.00112 -395.00112 0.0011326313 0.0015473962 0.0015681974 0.00028230032 -395.00112 0 1467300 -395.00112 -395.00112 0.00011350083 0.00011791295 0.00017624604 4.6343514e-05 -395.00112 0 1467400 -395.00112 -395.00112 8.592593e-08 8.2281282e-07 2.2726436e-07 -7.9229939e-07 -395.00112 0 1467500 -395.00112 -395.00112 -4.525548e-09 -5.1508374e-09 -2.9708117e-09 -5.454995e-09 -395.00112 0 1467600 -395.00112 -395.00112 -3.8381262e-09 -1.6715879e-08 -7.3962304e-10 5.9411233e-09 -395.00112 0 1467602 -395.00112 -395.00112 1.1003556e-09 4.4628735e-09 7.6452371e-10 -1.9263303e-09 -395.00112 0 Loop time of 1.24539 on 1 procs for 889 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998673281 -395.001117756 -395.001117756 Force two-norm initial, final = 0.450957 6.29512e-12 Force max component initial, final = 0.422952 5.36283e-12 Final line search alpha, max atom move = 1 5.36283e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 85.77 Neigh | 0.043412 | 0.043412 | 0.043412 | 0.0 | 3.49 Comm | 0.033451 | 0.033451 | 0.033451 | 0.0 | 2.69 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.08 Other | | 0.09908 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23890 ave 23890 max 23890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23890 Ave neighs/atom = 205.948 Neighbor list builds = 78 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 : 1467602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467602 -395.04321 -395.04321 -47.406973 85.998671 41.694311 -269.9139 -395.04321 0 1467700 -395.04446 -395.04446 -2.3837691 -0.89921646 -4.6149908 -1.6371002 -395.04446 0 1467800 -395.04447 -395.04447 -0.43697693 -0.22741414 -0.42672857 -0.65678806 -395.04447 0 1467900 -395.04447 -395.04447 -0.3748647 -0.54305494 -0.39563153 -0.18590764 -395.04447 0 1468000 -395.04447 -395.04447 0.021285093 0.042891673 0.0068478941 0.014115711 -395.04447 0 1468075 -395.04447 -395.04447 -0.017338322 -0.018753721 -0.017981728 -0.015279516 -395.04447 0 Loop time of 0.610342 on 1 procs for 473 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043213671 -395.044469222 -395.044469222 Force two-norm initial, final = 0.355956 3.80111e-05 Force max component initial, final = 0.32436 2.25292e-05 Final line search alpha, max atom move = 1 2.25292e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51487 | 0.51487 | 0.51487 | 0.0 | 84.36 Neigh | 0.027352 | 0.027352 | 0.027352 | 0.0 | 4.48 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.08 Other | | 0.04992 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23906 ave 23906 max 23906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23906 Ave neighs/atom = 206.086 Neighbor list builds = 52 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 : 1468075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468075 -395.0788 -395.0788 7.3425954 197.24684 6.6232232 -181.84228 -395.0788 0 1468100 -395.07931 -395.07931 6.5932383 3.2703583 9.6214479 6.8879086 -395.07931 0 1468200 -395.07937 -395.07937 0.6248464 0.16280404 2.808528 -1.0967928 -395.07937 0 1468300 -395.07938 -395.07938 -0.56156963 -0.57031419 -0.22058238 -0.8938123 -395.07938 0 1468400 -395.07938 -395.07938 0.29635568 0.67843473 0.39380268 -0.18317038 -395.07938 0 1468500 -395.07938 -395.07938 -0.0097325946 0.019853775 -0.032372505 -0.016679054 -395.07938 0 1468600 -395.07938 -395.07938 2.4047967e-05 2.9572695e-05 6.2085545e-05 -1.9514341e-05 -395.07938 0 1468700 -395.07938 -395.07938 1.0333195e-07 4.8275398e-09 3.2969103e-07 -2.4522711e-08 -395.07938 0 1468775 -395.07938 -395.07938 -1.4713797e-09 -2.7179787e-09 -1.3880156e-08 1.2183995e-08 -395.07938 0 Loop time of 0.986982 on 1 procs for 700 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078804064 -395.079375648 -395.079375648 Force two-norm initial, final = 0.327529 4.82215e-11 Force max component initial, final = 0.237003 1.66782e-11 Final line search alpha, max atom move = 1 1.66782e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83217 | 0.83217 | 0.83217 | 0.0 | 84.31 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 3.56 Comm | 0.025112 | 0.025112 | 0.025112 | 0.0 | 2.54 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.09371 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23916 ave 23916 max 23916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23916 Ave neighs/atom = 206.172 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 : 1468775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468775 -395.10331 -395.10331 13.775382 191.43149 -9.5748193 -140.53052 -395.10331 0 1468800 -395.10361 -395.10361 -13.543991 -14.282273 -13.637082 -12.712619 -395.10361 0 1468900 -395.10366 -395.10366 -0.29162518 -2.4976802 3.4094134 -1.7866087 -395.10366 0 1469000 -395.10366 -395.10366 0.66628398 0.98450539 1.1491412 -0.13479467 -395.10366 0 1469100 -395.10366 -395.10366 0.039220504 0.098976767 0.0064548666 0.012229878 -395.10366 0 1469200 -395.10366 -395.10366 1.039689e-05 -0.00029012963 0.00022288265 9.8437654e-05 -395.10366 0 1469300 -395.10366 -395.10366 4.2159379e-07 1.4179239e-06 -7.9094918e-06 7.7563493e-06 -395.10366 0 1469400 -395.10366 -395.10366 -3.24231e-08 -2.6818052e-08 -2.5288221e-08 -4.5163028e-08 -395.10366 0 1469500 -395.10366 -395.10366 5.6100615e-10 -2.9408769e-10 1.3287866e-09 6.483195e-10 -395.10366 0 1469560 -395.10366 -395.10366 -1.4109794e-09 -3.022545e-09 6.9061133e-10 -1.9010045e-09 -395.10366 0 Loop time of 1.48782 on 1 procs for 785 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103305066 -395.103659079 -395.103659079 Force two-norm initial, final = 0.288468 4.61815e-12 Force max component initial, final = 0.230006 3.63037e-12 Final line search alpha, max atom move = 1 3.63037e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 84.53 Neigh | 0.029411 | 0.029411 | 0.029411 | 0.0 | 1.98 Comm | 0.038762 | 0.038762 | 0.038762 | 0.0 | 2.61 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.161 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 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 : 1469560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469560 -395.12074 -395.12074 -1.70749 110.72251 -5.8439029 -110.00108 -395.12074 0 1469600 -395.12092 -395.12092 12.761613 18.662086 9.4977837 10.12497 -395.12092 0 1469700 -395.12093 -395.12093 -0.13822272 -0.21344561 -0.020387323 -0.18083522 -395.12093 0 1469800 -395.12093 -395.12093 -0.43588216 -0.19608912 -0.52256547 -0.58899188 -395.12093 0 1469900 -395.12093 -395.12093 -0.054957546 -0.12397729 -0.035351021 -0.0055443314 -395.12093 0 1470000 -395.12093 -395.12093 -0.00029712634 -0.00081422239 -8.0847051e-06 -6.9071939e-05 -395.12093 0 1470100 -395.12093 -395.12093 -1.5229187e-08 -2.68289e-07 9.9102795e-09 2.1269116e-07 -395.12093 0 1470200 -395.12093 -395.12093 -3.0037771e-09 -1.4367901e-09 -4.5574433e-09 -3.0170978e-09 -395.12093 0 1470248 -395.12093 -395.12093 -2.2539313e-09 -4.192715e-09 -5.939056e-11 -2.5096882e-09 -395.12093 0 Loop time of 0.98116 on 1 procs for 688 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120740365 -395.120934015 -395.120934015 Force two-norm initial, final = 0.189802 6.39179e-12 Force max component initial, final = 0.133029 5.03622e-12 Final line search alpha, max atom move = 1 5.03622e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83502 | 0.83502 | 0.83502 | 0.0 | 85.11 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 2.58 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 2.53 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.09508 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 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 : 1470248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470248 -395.13455 -395.13455 -17.791353 12.46901 0.48581003 -66.32888 -395.13455 0 1470300 -395.13459 -395.13459 -0.59672731 -1.4829598 -0.29437094 -0.01285116 -395.13459 0 1470400 -395.13459 -395.13459 0.16575649 0.1466939 0.25126748 0.099308081 -395.13459 0 1470500 -395.13459 -395.13459 0.13190705 -0.088871799 0.40715708 0.07743588 -395.13459 0 1470600 -395.13459 -395.13459 0.020975491 0.23591201 -0.045773739 -0.1272118 -395.13459 0 1470700 -395.13459 -395.13459 0.051391183 0.059537781 0.017220961 0.077414806 -395.13459 0 1470800 -395.13459 -395.13459 -0.0025994346 0.002597755 -0.004299462 -0.0060965969 -395.13459 0 1470900 -395.13459 -395.13459 -0.00015134144 -0.00015717605 -0.00032632395 2.947566e-05 -395.13459 0 1471000 -395.13459 -395.13459 -7.0862886e-08 -1.9372788e-06 -5.7184989e-06 7.4431891e-06 -395.13459 0 1471021 -395.13459 -395.13459 5.5125597e-09 1.9755709e-08 2.3929719e-08 -2.7147749e-08 -395.13459 0 Loop time of 0.843996 on 1 procs for 773 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 = -395.134548642 -395.13459357 -395.13459357 Force two-norm initial, final = 0.0820271 6.58318e-11 Force max component initial, final = 0.079688 3.2617e-11 Final line search alpha, max atom move = 1 3.2617e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.741 | 0.741 | 0.741 | 0.0 | 87.80 Neigh | 0.0054719 | 0.0054719 | 0.0054719 | 0.0 | 0.65 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.07301 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471021 -395.14417 -395.14417 -28.786525 -83.326761 8.6814026 -11.714216 -395.14417 0 1471100 -395.14419 -395.14419 0.13948935 0.18485369 0.088332262 0.14528209 -395.14419 0 1471200 -395.14419 -395.14419 -0.0043911928 0.0065117271 -0.0071187493 -0.012566556 -395.14419 0 1471300 -395.14419 -395.14419 -0.070508575 -0.035831102 -0.093118383 -0.082576238 -395.14419 0 1471400 -395.14419 -395.14419 -9.5088058e-05 0.0005191662 -0.0017550625 0.00095063217 -395.14419 0 1471500 -395.14419 -395.14419 -1.5893583e-05 -5.331645e-05 -0.00023734743 0.00024298313 -395.14419 0 1471600 -395.14419 -395.14419 3.3164043e-05 3.1736791e-05 3.801707e-05 2.9738267e-05 -395.14419 0 1471700 -395.14419 -395.14419 -6.254049e-07 -2.2464126e-06 -7.77577e-07 1.1477749e-06 -395.14419 0 1471800 -395.14419 -395.14419 1.3384203e-08 1.2632444e-08 1.5163621e-08 1.2356543e-08 -395.14419 0 1471900 -395.14419 -395.14419 8.3485623e-10 2.7947543e-09 4.3234127e-09 -4.6135983e-09 -395.14419 0 1471947 -395.14419 -395.14419 2.8235442e-10 -9.6069475e-11 3.1593619e-10 6.2719654e-10 -395.14419 0 Loop time of 1.05516 on 1 procs for 926 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 = -395.144167318 -395.144193465 -395.144193465 Force two-norm initial, final = 0.102777 3.02478e-12 Force max component initial, final = 0.100105 7.78328e-13 Final line search alpha, max atom move = 1 7.78328e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92904 | 0.92904 | 0.92904 | 0.0 | 88.05 Neigh | 0.0026381 | 0.0026381 | 0.0026381 | 0.0 | 0.25 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 2.80 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.09283 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 6 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 : 1471947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471947 -395.1453 -395.1453 -36.543604 -164.7811 17.97892 37.17137 -395.1453 0 1472000 -395.14544 -395.14544 0.6825958 0.67391716 0.70778803 0.66608221 -395.14544 0 1472100 -395.14544 -395.14544 0.32050307 0.057454735 0.33570898 0.5683455 -395.14544 0 1472200 -395.14544 -395.14544 0.23847906 0.25041622 0.026409792 0.43861117 -395.14544 0 1472300 -395.14544 -395.14544 0.42513389 -0.31451973 1.5261635 0.063757869 -395.14544 0 1472371 -395.14544 -395.14544 0.014354642 0.01116012 0.023739924 0.0081638816 -395.14544 0 Loop time of 0.44307 on 1 procs for 424 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 = -395.145296243 -395.145438029 -395.145438029 Force two-norm initial, final = 0.207118 3.60485e-05 Force max component initial, final = 0.197955 2.85151e-05 Final line search alpha, max atom move = 1 2.85151e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3879 | 0.3879 | 0.3879 | 0.0 | 87.55 Neigh | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 1.30 Comm | 0.012306 | 0.012306 | 0.012306 | 0.0 | 2.78 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03664 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472371 -395.13248 -395.13248 -33.142042 -194.82618 10.547505 84.852545 -395.13248 0 1472400 -395.13277 -395.13277 -3.0084623 2.0944205 5.302339 -16.422146 -395.13277 0 1472500 -395.13278 -395.13278 0.10755942 0.063689944 -0.51218714 0.77117546 -395.13278 0 1472600 -395.13278 -395.13278 -0.72393099 -1.1452416 -0.32140838 -0.70514296 -395.13278 0 1472700 -395.13278 -395.13278 -0.097081836 -0.39451208 -0.25960118 0.36286775 -395.13278 0 1472800 -395.13278 -395.13278 -0.075089486 0.044786448 -0.044538499 -0.22551641 -395.13278 0 1472900 -395.13278 -395.13278 -0.019543556 -0.032539188 -0.039221678 0.013130199 -395.13278 0 1473000 -395.13278 -395.13278 -0.013365148 0.003668731 -0.019847604 -0.023916572 -395.13278 0 1473100 -395.13278 -395.13278 0.00058130403 0.00098899906 0.00013083093 0.00062408211 -395.13278 0 1473200 -395.13278 -395.13278 1.8845613e-05 1.3585558e-05 1.2580336e-05 3.0370944e-05 -395.13278 0 1473300 -395.13278 -395.13278 -4.2785576e-09 -2.7911424e-09 1.2767192e-08 -2.2811722e-08 -395.13278 0 1473400 -395.13278 -395.13278 -7.4134627e-08 -1.0304172e-07 -6.1395495e-08 -5.7966662e-08 -395.13278 0 1473421 -395.13278 -395.13278 1.4215721e-09 7.9425849e-10 6.3448381e-09 -2.8743803e-09 -395.13278 0 Loop time of 1.25276 on 1 procs for 1050 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.132478114 -395.13278187 -395.13278187 Force two-norm initial, final = 0.261128 1.2851e-11 Force max component initial, final = 0.234041 7.62085e-12 Final line search alpha, max atom move = 1 7.62085e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 88.64 Neigh | 0.0096798 | 0.0096798 | 0.0096798 | 0.0 | 0.77 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 2.57 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.08 Other | | 0.09917 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 1473421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473421 -395.10448 -395.10448 9.4251112 -117.69301 -19.869705 165.83805 -395.10448 0 1473500 -395.10512 -395.10512 -0.60141315 -2.6897378 -2.696791 3.5822894 -395.10512 0 1473600 -395.10512 -395.10512 0.077428074 -0.90517893 1.1093873 0.028075862 -395.10512 0 1473700 -395.10512 -395.10512 -0.39935393 -0.26693081 -0.44256175 -0.48856925 -395.10512 0 1473800 -395.10512 -395.10512 -0.0071163767 -0.038696178 -0.0097256238 0.027072672 -395.10512 0 1473900 -395.10512 -395.10512 -6.3184749e-05 -0.003164085 0.00056121709 0.0024133137 -395.10512 0 1474000 -395.10512 -395.10512 -3.6515969e-06 -2.0157512e-05 -7.9356736e-06 1.7138395e-05 -395.10512 0 1474100 -395.10512 -395.10512 -1.0949584e-07 3.6334663e-07 -9.8983264e-07 2.9799849e-07 -395.10512 0 1474200 -395.10512 -395.10512 -1.6444105e-08 -3.4392159e-08 4.86697e-08 -6.3609854e-08 -395.10512 0 1474300 -395.10512 -395.10512 8.0395161e-09 7.9662203e-09 6.3424229e-09 9.809905e-09 -395.10512 0 1474400 -395.10512 -395.10512 -1.2012519e-09 -2.5779894e-09 3.7970473e-10 -1.4054712e-09 -395.10512 0 1474430 -395.10512 -395.10512 -8.4031646e-10 -5.3781008e-10 -1.4169515e-10 -1.8414442e-09 -395.10512 0 Loop time of 1.89109 on 1 procs for 1009 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104478583 -395.10512045 -395.10512045 Force two-norm initial, final = 0.257864 2.46295e-12 Force max component initial, final = 0.199212 2.21165e-12 Final line search alpha, max atom move = 1 2.21165e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 89.12 Neigh | 0.018687 | 0.018687 | 0.018687 | 0.0 | 0.99 Comm | 0.033258 | 0.033258 | 0.033258 | 0.0 | 1.76 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.1525 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 35 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 : 1474430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474430 -395.14679 -395.14679 -66.242643 -59.398322 67.375027 -206.70464 -395.14679 0 1474500 -395.14731 -395.14731 -9.041965 -4.2083631 -12.222153 -10.695379 -395.14731 0 1474600 -395.14732 -395.14732 -0.63955649 -0.78491297 -0.55943866 -0.57431785 -395.14732 0 1474700 -395.14732 -395.14732 0.22975057 0.23255901 0.20865293 0.24803977 -395.14732 0 1474800 -395.14732 -395.14732 -0.0061931152 0.0019508013 -0.0060494592 -0.014480688 -395.14732 0 1474900 -395.14732 -395.14732 -0.0018653313 -0.001349172 -0.0032142918 -0.0010325302 -395.14732 0 1474929 -395.14732 -395.14732 6.7669247e-06 1.2041995e-05 7.5072776e-06 7.515018e-07 -395.14732 0 Loop time of 0.89283 on 1 procs for 499 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146794236 -395.147319158 -395.147319158 Force two-norm initial, final = 0.278081 5.58241e-08 Force max component initial, final = 0.248309 1.46141e-08 Final line search alpha, max atom move = 1 1.46141e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73321 | 0.73321 | 0.73321 | 0.0 | 82.12 Neigh | 0.02951 | 0.02951 | 0.02951 | 0.0 | 3.31 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.1112 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1474929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474929 -395.11066 -395.11066 62.686802 -28.085152 -29.43267 245.57823 -395.11066 0 1475000 -395.11172 -395.11172 -3.0731035 -2.7508406 -2.8360229 -3.6324468 -395.11172 0 1475100 -395.11174 -395.11174 -0.65531029 -0.5691189 -0.75666949 -0.64014248 -395.11174 0 1475200 -395.11174 -395.11174 0.13939905 0.14697484 0.093061747 0.17816057 -395.11174 0 1475300 -395.11174 -395.11174 0.001298951 -0.011302111 0.0073822682 0.0078166956 -395.11174 0 1475400 -395.11174 -395.11174 3.150268e-05 0.00010519985 7.880502e-05 -8.9496833e-05 -395.11174 0 1475500 -395.11174 -395.11174 2.1394304e-06 -1.2755076e-05 -7.8654909e-06 2.7038858e-05 -395.11174 0 1475600 -395.11174 -395.11174 1.866605e-08 1.4557114e-07 1.1166099e-07 -2.0123398e-07 -395.11174 0 1475700 -395.11174 -395.11174 -1.2020454e-08 1.7647913e-08 -1.2368585e-07 6.9976572e-08 -395.11174 0 1475800 -395.11174 -395.11174 6.4615675e-09 2.7672564e-09 7.4102176e-09 9.2072285e-09 -395.11174 0 1475900 -395.11174 -395.11174 8.3563912e-09 -5.8620791e-09 1.6444803e-08 1.448645e-08 -395.11174 0 1476000 -395.11174 -395.11174 7.4186383e-09 6.3873688e-10 8.2681303e-09 1.3349048e-08 -395.11174 0 1476002 -395.11174 -395.11174 -1.4023392e-10 2.1379846e-09 4.260854e-11 -2.6012949e-09 -395.11174 0 Loop time of 1.41091 on 1 procs for 1073 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110655504 -395.111737466 -395.111737466 Force two-norm initial, final = 0.315052 6.5356e-12 Force max component initial, final = 0.294981 3.12412e-12 Final line search alpha, max atom move = 1 3.12412e-12 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2108 | 1.2108 | 1.2108 | 0.0 | 85.82 Neigh | 0.032451 | 0.032451 | 0.032451 | 0.0 | 2.30 Comm | 0.052982 | 0.052982 | 0.052982 | 0.0 | 3.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.08 Other | | 0.1133 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 60 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 : 1476002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476002 -395.06814 -395.06814 102.67709 31.300475 -66.758275 343.48906 -395.06814 0 1476100 -395.07004 -395.07004 4.4906547 5.3710107 3.1373676 4.9635858 -395.07004 0 1476200 -395.07006 -395.07006 1.5536129 -0.56479299 3.2990297 1.9266021 -395.07006 0 1476300 -395.07006 -395.07006 0.44897693 0.082409665 0.81381378 0.45070733 -395.07006 0 1476400 -395.07006 -395.07006 0.02260934 0.15290763 -0.073163579 -0.011916028 -395.07006 0 1476500 -395.07006 -395.07006 -0.0037307179 -0.0081556935 -0.0061679025 0.0031314423 -395.07006 0 1476600 -395.07006 -395.07006 -2.5175218e-06 5.8688589e-05 -6.4482815e-05 -1.7583392e-06 -395.07006 0 1476700 -395.07006 -395.07006 -3.1864685e-05 -3.5781554e-05 -4.27994e-05 -1.7013101e-05 -395.07006 0 1476800 -395.07006 -395.07006 -1.1811133e-07 -1.6471833e-07 -8.6856111e-08 -1.0275955e-07 -395.07006 0 1476864 -395.07006 -395.07006 -1.2498712e-09 -5.814208e-10 -1.6697997e-09 -1.4983932e-09 -395.07006 0 Loop time of 1.12951 on 1 procs for 862 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 = -395.068142417 -395.070058537 -395.070058537 Force two-norm initial, final = 0.440624 3.74048e-12 Force max component initial, final = 0.412628 2.00656e-12 Final line search alpha, max atom move = 1 2.00656e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95737 | 0.95737 | 0.95737 | 0.0 | 84.76 Neigh | 0.040845 | 0.040845 | 0.040845 | 0.0 | 3.62 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 2.88 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.08 Other | | 0.09764 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1476864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476864 -395.02558 -395.02558 84.407592 37.858093 -94.278215 309.6429 -395.02558 0 1476900 -395.02691 -395.02691 -4.3172078 3.032136 -11.060537 -4.9232224 -395.02691 0 1477000 -395.027 -395.027 0.46898529 0.55287866 -0.84797959 1.7020568 -395.027 0 1477100 -395.027 -395.027 -0.049596356 -0.55227246 0.3300652 0.073418198 -395.027 0 1477200 -395.027 -395.027 0.2427458 0.27755361 0.12278169 0.32790211 -395.027 0 1477300 -395.027 -395.027 0.00020463799 0.00081830102 0.00035748476 -0.00056187182 -395.027 0 1477400 -395.027 -395.027 5.0786555e-07 5.9198338e-05 -0.00016720968 0.00010953494 -395.027 0 1477500 -395.027 -395.027 -1.5714669e-07 -1.1735092e-07 -1.4467169e-07 -2.0941746e-07 -395.027 0 1477590 -395.027 -395.027 -2.1539831e-09 -2.3699728e-09 -2.1162859e-09 -1.9756905e-09 -395.027 0 Loop time of 0.923979 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025581183 -395.02700058 -395.02700058 Force two-norm initial, final = 0.406481 5.43617e-12 Force max component initial, final = 0.372029 2.84776e-12 Final line search alpha, max atom move = 1 2.84776e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79037 | 0.79037 | 0.79037 | 0.0 | 85.54 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 2.59 Comm | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.08207 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 40 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 : 1477590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477590 -394.98187 -394.98187 58.012424 25.606629 -94.566296 242.99694 -394.98187 0 1477600 -394.98247 -394.98247 -8.6310185 -19.071471 -17.936835 11.11525 -394.98247 0 1477700 -394.98267 -394.98267 2.8546771 3.2383771 2.5827045 2.7429496 -394.98267 0 1477800 -394.98268 -394.98268 -0.06837699 -0.047538222 -0.13025994 -0.02733281 -394.98268 0 1477900 -394.98268 -394.98268 -0.0046170272 0.020596807 -0.013238688 -0.0212092 -394.98268 0 1478000 -394.98268 -394.98268 -3.20688e-05 0.00038527194 0.0026928669 -0.0031743452 -394.98268 0 1478100 -394.98268 -394.98268 5.0034317e-07 -8.3572759e-07 -3.2869656e-07 2.6654536e-06 -394.98268 0 1478200 -394.98268 -394.98268 1.3560068e-09 1.2759615e-08 -6.9988358e-09 -1.6927586e-09 -394.98268 0 1478300 -394.98268 -394.98268 1.7748823e-09 2.6535147e-09 2.6316806e-09 3.9451529e-11 -394.98268 0 1478309 -394.98268 -394.98268 -4.5552413e-10 -1.0445953e-09 -1.3359799e-09 1.0140027e-09 -394.98268 0 Loop time of 1.01701 on 1 procs for 719 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981868079 -394.982677854 -394.982677854 Force two-norm initial, final = 0.324971 3.05349e-12 Force max component initial, final = 0.291992 1.6058e-12 Final line search alpha, max atom move = 1 1.6058e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8755 | 0.8755 | 0.8755 | 0.0 | 86.09 Neigh | 0.03522 | 0.03522 | 0.03522 | 0.0 | 3.46 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 2.66 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.07 Other | | 0.07832 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1478309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478309 -394.93901 -394.93901 66.507494 38.133914 -62.548886 223.93745 -394.93901 0 1478400 -394.93963 -394.93963 2.5820107 5.3993643 0.72831317 1.6183546 -394.93963 0 1478500 -394.93964 -394.93964 1.4705591 3.8784175 1.9092828 -1.3760231 -394.93964 0 1478600 -394.93964 -394.93964 -0.26936877 -0.33755021 0.14651742 -0.61707352 -394.93964 0 1478700 -394.93964 -394.93964 -0.085167519 -0.014080802 -0.27694654 0.035524783 -394.93964 0 1478800 -394.93964 -394.93964 -0.0024985159 0.013060088 -0.02848696 0.0079313248 -394.93964 0 1478900 -394.93964 -394.93964 -0.00013062682 -0.00023050758 -0.00011619672 -4.5176169e-05 -394.93964 0 1479000 -394.93964 -394.93964 -6.0529104e-07 -1.3100941e-06 5.4579105e-06 -5.9636895e-06 -394.93964 0 1479100 -394.93964 -394.93964 3.6867933e-09 4.2268468e-09 7.7047286e-08 -7.0213753e-08 -394.93964 0 1479200 -394.93964 -394.93964 1.2426736e-08 -3.0615409e-08 5.0997376e-08 1.6898242e-08 -394.93964 0 1479220 -394.93964 -394.93964 6.1824142e-09 1.0326716e-10 1.2040721e-08 6.403254e-09 -394.93964 0 Loop time of 1.58145 on 1 procs for 911 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939008786 -394.939637262 -394.939637262 Force two-norm initial, final = 0.291149 1.87205e-11 Force max component initial, final = 0.269115 1.44736e-11 Final line search alpha, max atom move = 1 1.44736e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 86.00 Neigh | 0.043034 | 0.043034 | 0.043034 | 0.0 | 2.72 Comm | 0.064484 | 0.064484 | 0.064484 | 0.0 | 4.08 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.07 Other | | 0.1126 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 58 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 : 1479220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479220 -394.90161 -394.90161 80.62945 52.994804 -29.446639 218.34019 -394.90161 0 1479300 -394.90212 -394.90212 3.0265794 2.6752935 3.5036783 2.9007665 -394.90212 0 1479400 -394.90213 -394.90213 -0.56774248 -1.2819296 0.97058605 -1.3918839 -394.90213 0 1479500 -394.90213 -394.90213 0.0050462294 -0.066564507 -0.0027577549 0.08446095 -394.90213 0 1479600 -394.90213 -394.90213 0.00012401337 -0.0047810562 0.00044950236 0.0047035939 -394.90213 0 1479700 -394.90213 -394.90213 -5.0074256e-05 -9.5925682e-07 -6.8513533e-05 -8.0749978e-05 -394.90213 0 1479800 -394.90213 -394.90213 -3.0957245e-08 -4.6058463e-07 2.8940665e-07 7.8306244e-08 -394.90213 0 1479843 -394.90213 -394.90213 1.2040142e-06 1.1183574e-06 1.2865574e-06 1.2071277e-06 -394.90213 0 Loop time of 0.81514 on 1 procs for 623 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.901611503 -394.902130092 -394.902130092 Force two-norm initial, final = 0.278247 2.51197e-09 Force max component initial, final = 0.262417 1.54668e-09 Final line search alpha, max atom move = 1 1.54668e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71333 | 0.71333 | 0.71333 | 0.0 | 87.51 Neigh | 0.012741 | 0.012741 | 0.012741 | 0.0 | 1.56 Comm | 0.021659 | 0.021659 | 0.021659 | 0.0 | 2.66 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.08 Other | | 0.06662 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 24 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 : 1479843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479843 -394.87374 -394.87374 84.41865 54.61676 -7.2275413 205.86673 -394.87374 0 1479900 -394.8741 -394.8741 4.7081843 -2.5310479 11.145108 5.5104924 -394.8741 0 1480000 -394.87411 -394.87411 0.27648179 0.76179581 0.2217704 -0.15412086 -394.87411 0 1480100 -394.87411 -394.87411 0.23340886 0.67923547 0.13988314 -0.11889204 -394.87411 0 1480200 -394.87411 -394.87411 -0.28959277 -0.53420295 -1.1579753 0.82339993 -394.87411 0 1480300 -394.87411 -394.87411 0.0029781459 0.00035590101 0.0060797321 0.0024988047 -394.87411 0 1480400 -394.87411 -394.87411 0.0014947127 -0.00031733431 0.0026103089 0.0021911633 -394.87411 0 1480403 -394.87411 -394.87411 -0.00015568551 -0.00014623492 -0.00033367986 1.2858239e-05 -394.87411 0 Loop time of 0.821244 on 1 procs for 560 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873741074 -394.874113474 -394.874113474 Force two-norm initial, final = 0.259667 5.21168e-07 Force max component initial, final = 0.247459 4.01192e-07 Final line search alpha, max atom move = 1 4.01192e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70859 | 0.70859 | 0.70859 | 0.0 | 86.28 Neigh | 0.029353 | 0.029353 | 0.029353 | 0.0 | 3.57 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.56 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.06156 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 50 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 : 1480403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480403 -394.85811 -394.85811 77.265509 43.833704 11.157541 176.80528 -394.85811 0 1480500 -394.85831 -394.85831 3.7589941 -8.1261166 20.90108 -1.4979812 -394.85831 0 1480600 -394.85831 -394.85831 -0.43796212 -0.81908144 -0.44576997 -0.049034962 -394.85831 0 1480700 -394.85831 -394.85831 -0.072651521 -0.011617087 -0.11563447 -0.090703007 -394.85831 0 1480800 -394.85831 -394.85831 -0.001013222 0.0014618914 -0.0092072755 0.0047057182 -394.85831 0 1480900 -394.85831 -394.85831 -1.0392706e-06 3.699163e-06 -2.6591162e-06 -4.1578587e-06 -394.85831 0 1481000 -394.85831 -394.85831 9.5375244e-07 8.5947959e-07 1.4271386e-06 5.7463911e-07 -394.85831 0 1481100 -394.85831 -394.85831 5.3688557e-10 -9.8733264e-10 8.2517352e-10 1.7728158e-09 -394.85831 0 1481165 -394.85831 -394.85831 -5.7032533e-11 8.2206382e-11 2.7060634e-10 -5.2391032e-10 -394.85831 0 Loop time of 1.11475 on 1 procs for 762 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.858110155 -394.858314293 -394.858314293 Force two-norm initial, final = 0.220887 1.69079e-12 Force max component initial, final = 0.212556 6.29817e-13 Final line search alpha, max atom move = 1 6.29817e-13 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94929 | 0.94929 | 0.94929 | 0.0 | 85.16 Neigh | 0.050688 | 0.050688 | 0.050688 | 0.0 | 4.55 Comm | 0.02864 | 0.02864 | 0.02864 | 0.0 | 2.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.08 Other | | 0.08513 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 54 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 : 1481165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481165 -394.85567 -394.85567 55.158074 15.440146 28.356831 121.67725 -394.85567 0 1481200 -394.85573 -394.85573 2.6691642 -10.837412 13.695806 5.1490982 -394.85573 0 1481300 -394.85574 -394.85574 0.42347568 0.44445556 -0.10727401 0.93324548 -394.85574 0 1481400 -394.85574 -394.85574 -0.33173877 0.28252932 -0.22258225 -1.0551634 -394.85574 0 1481500 -394.85574 -394.85574 -0.22299206 -0.12630099 0.049484266 -0.59215947 -394.85574 0 1481600 -394.85574 -394.85574 0.0081177311 0.0060942399 0.0042321734 0.01402678 -394.85574 0 1481665 -394.85574 -394.85574 0.00016331488 0.0018524004 -0.00072465502 -0.00063780072 -394.85574 0 Loop time of 0.617832 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.855667225 -394.855744062 -394.855744062 Force two-norm initial, final = 0.152261 5.30087e-06 Force max component initial, final = 0.146299 2.22746e-06 Final line search alpha, max atom move = 1 2.22746e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52493 | 0.52493 | 0.52493 | 0.0 | 84.96 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.73 Comm | 0.017604 | 0.017604 | 0.017604 | 0.0 | 2.85 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.0516 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24081 ave 24081 max 24081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24081 Ave neighs/atom = 207.595 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481665 -394.86557 -394.86557 23.972493 -22.764392 45.635181 49.04669 -394.86557 0 1481700 -394.86565 -394.86565 2.0758707 1.5495862 3.9150438 0.76298223 -394.86565 0 1481800 -394.86565 -394.86565 0.15407123 0.012716945 -0.21250684 0.6620036 -394.86565 0 1481900 -394.86565 -394.86565 0.63930422 0.38019414 1.0248525 0.51286604 -394.86565 0 1482000 -394.86565 -394.86565 0.10391707 0.34163877 0.012083636 -0.041971191 -394.86565 0 1482100 -394.86565 -394.86565 -0.095960916 -0.11049848 -0.08051633 -0.096867936 -394.86565 0 1482200 -394.86565 -394.86565 -0.00056385527 0.0055706732 -0.015007716 0.0077454766 -394.86565 0 1482300 -394.86565 -394.86565 -0.00019576248 -0.00020206451 -0.00014620012 -0.00023902281 -394.86565 0 1482400 -394.86565 -394.86565 3.2675631e-07 -1.8959748e-05 1.9468025e-05 4.7199169e-07 -394.86565 0 1482500 -394.86565 -394.86565 -1.5832044e-08 -1.8528965e-08 -2.2093534e-09 -2.6757814e-08 -394.86565 0 1482510 -394.86565 -394.86565 -3.4425061e-09 -8.1706495e-09 -1.0304406e-09 -1.1264282e-09 -394.86565 0 Loop time of 1.27478 on 1 procs for 845 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.865567242 -394.865647829 -394.865647829 Force two-norm initial, final = 0.0901957 1.09469e-11 Force max component initial, final = 0.0589759 9.82566e-12 Final line search alpha, max atom move = 1 9.82566e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 85.97 Neigh | 0.010376 | 0.010376 | 0.010376 | 0.0 | 0.81 Comm | 0.04189 | 0.04189 | 0.04189 | 0.0 | 3.29 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.1255 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 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 : 1482510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482510 -394.88574 -394.88574 -1.692229 -50.071283 66.053571 -21.058975 -394.88574 0 1482600 -394.88595 -394.88595 1.0748964 1.1018149 1.0995143 1.0233601 -394.88595 0 1482700 -394.88595 -394.88595 -0.063543715 -0.065927314 -0.084806668 -0.039897162 -394.88595 0 1482800 -394.88595 -394.88595 -0.024351765 -0.025420261 0.001952803 -0.049587836 -394.88595 0 1482900 -394.88595 -394.88595 -0.0011270872 -0.0017137245 0.001667817 -0.0033353542 -394.88595 0 1483000 -394.88595 -394.88595 -4.1779802e-05 0.0012111515 -0.00028738689 -0.001049104 -394.88595 0 1483100 -394.88595 -394.88595 5.1938758e-05 5.7943263e-05 9.867589e-05 -8.028798e-07 -394.88595 0 1483200 -394.88595 -394.88595 2.0818963e-09 -1.2150481e-07 1.2324796e-08 1.154257e-07 -394.88595 0 1483228 -394.88595 -394.88595 1.1892834e-07 1.0489934e-07 7.8539248e-08 1.7334644e-07 -394.88595 0 Loop time of 0.898469 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.88573858 -394.88595055 -394.88595055 Force two-norm initial, final = 0.112873 2.86914e-10 Force max component initial, final = 0.0794267 2.08441e-10 Final line search alpha, max atom move = 1 2.08441e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78587 | 0.78587 | 0.78587 | 0.0 | 87.47 Neigh | 0.0087605 | 0.0087605 | 0.0087605 | 0.0 | 0.98 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 2.75 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.07826 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1483228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483228 -394.91325 -394.91325 -11.069137 -50.489226 95.402159 -78.120346 -394.91325 0 1483300 -394.91363 -394.91363 1.2317649 2.4588677 -0.24490786 1.481335 -394.91363 0 1483400 -394.91364 -394.91364 1.6633315 1.4121272 2.3328901 1.2449773 -394.91364 0 1483500 -394.91364 -394.91364 0.00040813937 -0.055994462 0.003491942 0.053726938 -394.91364 0 1483600 -394.91364 -394.91364 0.022757888 0.027850198 0.008327538 0.032095927 -394.91364 0 1483700 -394.91364 -394.91364 8.9903757e-05 0.00014382503 -0.00045125673 0.00057714298 -394.91364 0 1483800 -394.91364 -394.91364 1.4519515e-05 6.9940448e-06 1.5972555e-05 2.0591946e-05 -394.91364 0 1483900 -394.91364 -394.91364 1.2203223e-06 2.663671e-06 -1.1199762e-06 2.1172722e-06 -394.91364 0 1484000 -394.91364 -394.91364 3.0942236e-07 3.833859e-07 1.8767211e-07 3.5720907e-07 -394.91364 0 1484100 -394.91364 -394.91364 -2.28566e-08 -2.5868215e-08 -3.0548225e-08 -1.2153362e-08 -394.91364 0 1484199 -394.91364 -394.91364 -1.7231199e-09 -2.6337338e-09 -2.7035391e-09 1.6791338e-10 -394.91364 0 Loop time of 1.48567 on 1 procs for 971 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913253842 -394.913638284 -394.913638284 Force two-norm initial, final = 0.170566 4.6085e-12 Force max component initial, final = 0.114713 3.25006e-12 Final line search alpha, max atom move = 1 3.25006e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2879 | 1.2879 | 1.2879 | 0.0 | 86.69 Neigh | 0.013046 | 0.013046 | 0.013046 | 0.0 | 0.88 Comm | 0.061961 | 0.061961 | 0.061961 | 0.0 | 4.17 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Other | | 0.1214 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 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 : 1484199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484199 -394.94486 -394.94486 -17.946736 -39.442777 121.04692 -135.44435 -394.94486 0 1484200 -394.9449 -394.9449 46.512032 39.56844 49.618177 50.349481 -394.9449 0 1484300 -394.9455 -394.9455 0.023071863 0.39544785 0.36740034 -0.69363261 -394.9455 0 1484400 -394.9455 -394.9455 -2.627889 -1.8365261 -2.2846648 -3.762476 -394.9455 0 1484500 -394.9455 -394.9455 0.10962246 0.18490524 0.15479874 -0.010836603 -394.9455 0 1484600 -394.9455 -394.9455 0.0019529539 -0.18857349 0.12039082 0.074041531 -394.9455 0 1484700 -394.9455 -394.9455 -0.0004063671 -0.0033614484 0.0036926498 -0.0015503027 -394.9455 0 1484800 -394.9455 -394.9455 -8.0799699e-05 -6.3248911e-05 2.5311044e-05 -0.00020446123 -394.9455 0 1484900 -394.9455 -394.9455 -1.9834664e-05 -3.2282829e-05 -1.6565933e-05 -1.0655229e-05 -394.9455 0 1485000 -394.9455 -394.9455 3.96712e-10 2.2801087e-09 6.0238914e-09 -7.1138641e-09 -394.9455 0 1485100 -394.9455 -394.9455 5.6381775e-10 4.409826e-10 1.7548982e-09 -5.0442753e-10 -394.9455 0 1485180 -394.9455 -394.9455 1.1717548e-10 7.2875953e-10 1.3366403e-10 -5.1089713e-10 -394.9455 0 Loop time of 1.66657 on 1 procs for 981 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944864607 -394.945500144 -394.945500144 Force two-norm initial, final = 0.234205 1.70294e-12 Force max component initial, final = 0.16285 8.76219e-13 Final line search alpha, max atom move = 1 8.76219e-13 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 86.56 Neigh | 0.027564 | 0.027564 | 0.027564 | 0.0 | 1.65 Comm | 0.047292 | 0.047292 | 0.047292 | 0.0 | 2.84 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.01 Other | | 0.1322 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23852 ave 23852 max 23852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23852 Ave neighs/atom = 205.621 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 : 1485180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485180 -394.97877 -394.97877 -53.901513 -45.438163 112.6102 -228.87658 -394.97877 0 1485200 -394.97996 -394.97996 -4.2532112 1.3342363 -3.3079675 -10.785902 -394.97996 0 1485300 -394.98014 -394.98014 -0.84157753 2.7736838 -4.7246386 -0.57377777 -394.98014 0 1485400 -394.98014 -394.98014 -0.86691491 -1.7609047 -1.2026459 0.36280589 -394.98014 0 1485500 -394.98014 -394.98014 0.067623883 -0.011834116 0.23327485 -0.018569083 -394.98014 0 1485600 -394.98014 -394.98014 5.5960103e-05 9.7019189e-05 6.3538705e-05 7.322417e-06 -394.98014 0 1485659 -394.98014 -394.98014 -1.7036371e-05 2.6744892e-06 -1.9765575e-05 -3.4018028e-05 -394.98014 0 Loop time of 1.07755 on 1 procs for 479 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.9787702 -394.980141622 -394.980141622 Force two-norm initial, final = 0.32525 5.50995e-08 Force max component initial, final = 0.275165 4.0905e-08 Final line search alpha, max atom move = 1 4.0905e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90575 | 0.90575 | 0.90575 | 0.0 | 84.06 Neigh | 0.031529 | 0.031529 | 0.031529 | 0.0 | 2.93 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 1.76 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.05 Other | | 0.1206 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 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 : 1485659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485659 -395.01628 -395.01628 -100.40295 -50.468245 70.291381 -321.03199 -395.01628 0 1485700 -395.01829 -395.01829 -8.2330533 4.9618654 -17.516742 -12.144283 -395.01829 0 1485800 -395.01844 -395.01844 0.75648007 -0.14541726 2.3505421 0.064315397 -395.01844 0 1485900 -395.01844 -395.01844 0.070477389 -0.75659103 0.53608698 0.43193622 -395.01844 0 1486000 -395.01844 -395.01844 0.1573699 -0.29113231 0.54561595 0.21762604 -395.01844 0 1486100 -395.01844 -395.01844 0.078563768 0.11569929 0.11626535 0.0037266671 -395.01844 0 1486200 -395.01844 -395.01844 0.0019979959 0.0063334001 -0.0020363522 0.0016969397 -395.01844 0 1486300 -395.01844 -395.01844 0.0004698876 -0.00032988111 0.0011506899 0.00058885405 -395.01844 0 1486400 -395.01844 -395.01844 1.0087623e-05 -1.5778935e-05 3.5324923e-05 1.0716879e-05 -395.01844 0 Loop time of 0.953569 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 = -395.016279695 -395.018437632 -395.018437632 Force two-norm initial, final = 0.416368 4.86667e-08 Force max component initial, final = 0.38589 4.2443e-08 Final line search alpha, max atom move = 1 4.2443e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 84.93 Neigh | 0.034359 | 0.034359 | 0.034359 | 0.0 | 3.60 Comm | 0.027555 | 0.027555 | 0.027555 | 0.0 | 2.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.09 Other | | 0.08081 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486400 -395.05427 -395.05427 -72.60531 23.658444 18.768946 -260.24332 -395.05427 0 1486500 -395.05548 -395.05548 0.26659458 1.2822509 0.30926752 -0.79173468 -395.05548 0 1486600 -395.05549 -395.05549 0.41157056 0.092638539 0.54706477 0.59500839 -395.05549 0 1486700 -395.05549 -395.05549 0.084100333 0.087611447 0.00031000819 0.16437954 -395.05549 0 1486800 -395.05549 -395.05549 -0.37594123 -0.53002236 -0.39615024 -0.20165109 -395.05549 0 1486900 -395.05549 -395.05549 2.5170947e-05 0.00014952836 -0.00031988691 0.0002458714 -395.05549 0 1487000 -395.05549 -395.05549 3.7574248e-05 3.9739935e-05 -8.559363e-06 8.1542173e-05 -395.05549 0 1487087 -395.05549 -395.05549 8.8662095e-08 -3.9196882e-07 -6.9800714e-07 1.3559623e-06 -395.05549 0 Loop time of 0.985477 on 1 procs for 687 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054270205 -395.055488334 -395.055488334 Force two-norm initial, final = 0.327657 1.94531e-09 Force max component initial, final = 0.312741 1.62977e-09 Final line search alpha, max atom move = 1 1.62977e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81396 | 0.81396 | 0.81396 | 0.0 | 82.60 Neigh | 0.042363 | 0.042363 | 0.042363 | 0.0 | 4.30 Comm | 0.037137 | 0.037137 | 0.037137 | 0.0 | 3.77 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.08 Other | | 0.09112 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23910 ave 23910 max 23910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23910 Ave neighs/atom = 206.121 Neighbor list builds = 74 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 : 1487087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487087 -395.08372 -395.08372 -27.443788 127.64692 -25.275194 -184.70309 -395.08372 0 1487100 -395.08418 -395.08418 5.1162365 22.915567 -17.529825 9.9629682 -395.08418 0 1487200 -395.08431 -395.08431 0.18579029 0.21009209 0.14306399 0.2042148 -395.08431 0 1487300 -395.08431 -395.08431 0.031598937 -0.25047006 0.16627222 0.17899465 -395.08431 0 1487400 -395.08431 -395.08431 0.031140917 0.12582597 -0.072598042 0.040194827 -395.08431 0 1487500 -395.08431 -395.08431 -0.00849412 -0.0087506677 -0.013505334 -0.0032263579 -395.08431 0 1487600 -395.08431 -395.08431 -2.3755638e-06 -0.0010120098 0.00094007686 6.4806228e-05 -395.08431 0 1487700 -395.08431 -395.08431 -3.8106101e-07 -6.5848031e-06 -5.9159338e-07 6.0332134e-06 -395.08431 0 1487800 -395.08431 -395.08431 -4.1741463e-09 -1.3340026e-08 -1.9158519e-09 2.7334391e-09 -395.08431 0 1487900 -395.08431 -395.08431 4.9861969e-11 2.9219089e-09 7.8083551e-10 -3.5531585e-09 -395.08431 0 1487961 -395.08431 -395.08431 -8.8810713e-11 -1.1755945e-09 -3.8896311e-10 1.2981254e-09 -395.08431 0 Loop time of 1.3255 on 1 procs for 874 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.083715405 -395.084308062 -395.084308062 Force two-norm initial, final = 0.278056 2.50477e-12 Force max component initial, final = 0.221925 1.56e-12 Final line search alpha, max atom move = 1 1.56e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 86.51 Neigh | 0.026345 | 0.026345 | 0.026345 | 0.0 | 1.99 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 2.67 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.07 Other | | 0.1158 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 52 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 : 1487961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487961 -395.10156 -395.10156 17.841439 219.63462 -44.382707 -121.7276 -395.10156 0 1488000 -395.10182 -395.10182 -3.1050227 -3.1157586 -5.7494124 -0.449897 -395.10182 0 1488100 -395.10184 -395.10184 0.55963722 0.087118832 0.87947114 0.71232169 -395.10184 0 1488200 -395.10184 -395.10184 0.90486317 0.51887922 -0.018282711 2.213993 -395.10184 0 1488300 -395.10184 -395.10184 0.14521261 0.30963599 0.069555956 0.056445874 -395.10184 0 1488400 -395.10184 -395.10184 0.017936728 0.026999838 -0.014267447 0.041077793 -395.10184 0 1488500 -395.10184 -395.10184 -0.00066777246 0.00054715908 -0.0089674532 0.0064169767 -395.10184 0 1488600 -395.10184 -395.10184 -0.00037820301 0.0004592484 0.00033828235 -0.0019321398 -395.10184 0 1488700 -395.10184 -395.10184 1.4904742e-06 -0.00034360534 -0.00033621412 0.00068429089 -395.10184 0 1488800 -395.10184 -395.10184 -4.6455779e-09 -1.0075088e-09 -2.5314414e-09 -1.0397784e-08 -395.10184 0 1488900 -395.10184 -395.10184 2.1103135e-09 2.721785e-09 -1.0290775e-09 4.638233e-09 -395.10184 0 1488937 -395.10184 -395.10184 -7.7737226e-09 -1.0378195e-08 -1.5674869e-09 -1.1375486e-08 -395.10184 0 Loop time of 1.41972 on 1 procs for 976 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101555167 -395.101841943 -395.101841943 Force two-norm initial, final = 0.308336 2.07666e-11 Force max component initial, final = 0.263871 1.36694e-11 Final line search alpha, max atom move = 1 1.36694e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 87.35 Neigh | 0.026017 | 0.026017 | 0.026017 | 0.0 | 1.83 Comm | 0.034686 | 0.034686 | 0.034686 | 0.0 | 2.44 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.07 Other | | 0.1176 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1488937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488937 -395.11035 -395.11035 25.58728 193.93305 -41.512517 -75.658698 -395.11035 0 1489000 -395.11046 -395.11046 3.2457256 1.6952597 4.6658515 3.3760657 -395.11046 0 1489100 -395.11046 -395.11046 -0.087400403 0.17753803 -0.4979146 0.058175365 -395.11046 0 1489200 -395.11046 -395.11046 -0.0084560301 -0.041116424 0.066765157 -0.051016824 -395.11046 0 1489300 -395.11046 -395.11046 -0.0014496229 0.0020422326 0.0075386922 -0.013929793 -395.11046 0 1489400 -395.11046 -395.11046 -8.1123693e-05 -7.2818044e-05 -8.7037333e-05 -8.3515703e-05 -395.11046 0 1489500 -395.11046 -395.11046 4.7527e-08 -2.962258e-07 -3.2355568e-09 4.4204236e-07 -395.11046 0 1489600 -395.11046 -395.11046 4.3108638e-09 2.7738469e-09 2.3035432e-08 -1.2876687e-08 -395.11046 0 1489625 -395.11046 -395.11046 9.0705172e-10 -4.1115068e-10 -2.188592e-10 3.351165e-09 -395.11046 0 Loop time of 0.969695 on 1 procs for 688 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110350017 -395.110462305 -395.110462305 Force two-norm initial, final = 0.255551 4.87964e-12 Force max component initial, final = 0.232987 4.02668e-12 Final line search alpha, max atom move = 1 4.02668e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82649 | 0.82649 | 0.82649 | 0.0 | 85.23 Neigh | 0.012889 | 0.012889 | 0.012889 | 0.0 | 1.33 Comm | 0.02444 | 0.02444 | 0.02444 | 0.0 | 2.52 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.08 Other | | 0.105 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489625 -395.11431 -395.11431 14.61747 107.66586 -35.865053 -27.948397 -395.11431 0 1489700 -395.11434 -395.11434 0.49758087 0.71837344 0.32509817 0.44927099 -395.11434 0 1489800 -395.11434 -395.11434 0.00094662193 0.021438895 -0.067782583 0.049183554 -395.11434 0 1489900 -395.11434 -395.11434 -0.0082231683 -0.010507837 -0.0067033042 -0.0074583636 -395.11434 0 1489930 -395.11434 -395.11434 0.0004359611 0.0010784736 0.00049306852 -0.0002636588 -395.11434 0 Loop time of 0.393921 on 1 procs for 305 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114313229 -395.114335683 -395.114335683 Force two-norm initial, final = 0.140646 4.84243e-06 Force max component initial, final = 0.129348 1.29547e-06 Final line search alpha, max atom move = 1 1.29547e-06 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34477 | 0.34477 | 0.34477 | 0.0 | 87.52 Neigh | 0.0037313 | 0.0037313 | 0.0037313 | 0.0 | 0.95 Comm | 0.010791 | 0.010791 | 0.010791 | 0.0 | 2.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03422 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 1489930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489930 -395.11484 -395.11484 1.8402528 10.81752 -28.366651 23.06989 -395.11484 0 1490000 -395.11491 -395.11491 -0.058148698 -0.28937766 0.47256716 -0.35763559 -395.11491 0 1490100 -395.11491 -395.11491 0.014938366 0.050626368 -0.0049865751 -0.00082469412 -395.11491 0 1490200 -395.11491 -395.11491 0.00011323619 -0.00067362404 0.001648809 -0.00063547637 -395.11491 0 1490300 -395.11491 -395.11491 -5.6339082e-05 -6.1090605e-05 -6.1591194e-05 -4.6335446e-05 -395.11491 0 1490400 -395.11491 -395.11491 1.6498108e-08 1.9997671e-08 1.6297929e-08 1.3198725e-08 -395.11491 0 1490500 -395.11491 -395.11491 4.3908529e-10 5.086436e-09 5.8569925e-09 -9.6261726e-09 -395.11491 0 1490585 -395.11491 -395.11491 3.610562e-10 4.0147642e-09 2.9452877e-10 -3.2261243e-09 -395.11491 0 Loop time of 1.14061 on 1 procs for 655 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114835065 -395.114909772 -395.114909772 Force two-norm initial, final = 0.0529974 6.35851e-12 Force max component initial, final = 0.0340799 4.82341e-12 Final line search alpha, max atom move = 1 4.82341e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 87.80 Neigh | 0.0088892 | 0.0088892 | 0.0088892 | 0.0 | 0.78 Comm | 0.03308 | 0.03308 | 0.03308 | 0.0 | 2.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.09639 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490585 -395.10933 -395.10933 -16.600003 -89.207798 -19.541021 58.94881 -395.10933 0 1490600 -395.10951 -395.10951 -2.6969546 -3.2018345 -3.2319907 -1.6570384 -395.10951 0 1490700 -395.10953 -395.10953 0.23643915 -0.095645008 0.79749528 0.0074671904 -395.10953 0 1490800 -395.10953 -395.10953 0.20502621 0.16366348 0.09027136 0.36114379 -395.10953 0 1490900 -395.10953 -395.10953 0.37884946 0.3066457 0.3952136 0.43468907 -395.10953 0 1491000 -395.10953 -395.10953 -0.052373494 -0.0017095247 -0.15772795 0.0023169899 -395.10953 0 1491100 -395.10953 -395.10953 -7.1593151e-06 0.00013011042 0.00039762684 -0.0005492152 -395.10953 0 1491200 -395.10953 -395.10953 -2.1760874e-06 -2.4609877e-05 -3.1334817e-05 4.9416432e-05 -395.10953 0 1491230 -395.10953 -395.10953 -1.0815158e-06 -3.9612639e-05 -2.154264e-05 5.7910731e-05 -395.10953 0 Loop time of 0.822819 on 1 procs for 645 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109328252 -395.109528819 -395.109528819 Force two-norm initial, final = 0.137683 1.27492e-07 Force max component initial, final = 0.107177 6.95689e-08 Final line search alpha, max atom move = 1 6.95689e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7167 | 0.7167 | 0.7167 | 0.0 | 87.10 Neigh | 0.023005 | 0.023005 | 0.023005 | 0.0 | 2.80 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 2.48 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.06191 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 1491230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491230 -395.09261 -395.09261 -48.35263 -195.61069 -25.414436 75.967241 -395.09261 0 1491300 -395.09291 -395.09291 0.13293649 -0.74816652 2.0537937 -0.90681775 -395.09291 0 1491400 -395.09291 -395.09291 0.39675765 0.19400226 0.27364385 0.72262685 -395.09291 0 1491500 -395.09291 -395.09291 0.19331167 0.48006639 0.25356399 -0.15369536 -395.09291 0 1491600 -395.09291 -395.09291 0.22184466 0.15441822 0.26660564 0.24451012 -395.09291 0 1491700 -395.09291 -395.09291 -0.014207806 -0.022199946 -0.014515218 -0.005908253 -395.09291 0 1491745 -395.09291 -395.09291 0.0026240017 -0.00034183348 0.0030788524 0.0051349861 -395.09291 0 Loop time of 0.625327 on 1 procs for 515 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092614795 -395.092913729 -395.092913729 Force two-norm initial, final = 0.259489 1.32206e-05 Force max component initial, final = 0.235014 6.16816e-06 Final line search alpha, max atom move = 1 6.16816e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53678 | 0.53678 | 0.53678 | 0.0 | 85.84 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 2.99 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 2.80 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.05167 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491745 -395.0619 -395.0619 -36.250175 -195.76056 -47.090052 134.10008 -395.0619 0 1491800 -395.06246 -395.06246 -0.52273049 2.4455407 -0.63513311 -3.3785991 -395.06246 0 1491900 -395.06247 -395.06247 -0.34840992 -0.31448402 -0.3569986 -0.37374713 -395.06247 0 1492000 -395.06247 -395.06247 -0.30764816 -0.1624742 -0.25579311 -0.50467716 -395.06247 0 1492100 -395.06247 -395.06247 0.0030044866 0.0030740404 0.0029133983 0.003026021 -395.06247 0 1492200 -395.06247 -395.06247 -2.839499e-07 -2.4690192e-07 -3.300822e-07 -2.7486557e-07 -395.06247 0 1492300 -395.06247 -395.06247 -1.3159037e-08 -1.3686844e-08 -3.6608909e-08 1.0818642e-08 -395.06247 0 1492395 -395.06247 -395.06247 -9.4112673e-10 2.3853222e-10 -1.2797941e-09 -1.7821183e-09 -395.06247 0 Loop time of 0.936124 on 1 procs for 650 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.061899333 -395.06246946 -395.06246946 Force two-norm initial, final = 0.299845 2.95596e-12 Force max component initial, final = 0.235184 2.14051e-12 Final line search alpha, max atom move = 1 2.14051e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83084 | 0.83084 | 0.83084 | 0.0 | 88.75 Neigh | 0.021466 | 0.021466 | 0.021466 | 0.0 | 2.29 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 2.26 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.06196 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492395 -395.02075 -395.02075 38.032498 -82.870956 -63.421513 260.38996 -395.02075 0 1492400 -395.02179 -395.02179 -281.63812 -275.62499 -255.24713 -314.04225 -395.02179 0 1492500 -395.0222 -395.0222 4.5686007 7.3031262 1.6694768 4.733199 -395.0222 0 1492600 -395.0222 -395.0222 0.23405121 0.24917346 0.22083458 0.2321456 -395.0222 0 1492700 -395.0222 -395.0222 0.00084849668 0.002042928 0.002607091 -0.002104529 -395.0222 0 1492728 -395.0222 -395.0222 0.0016140183 -0.0080368164 -0.001932952 0.014811823 -395.0222 0 Loop time of 0.764128 on 1 procs for 333 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.020745015 -395.022203456 -395.022203456 Force two-norm initial, final = 0.35553 2.23287e-05 Force max component initial, final = 0.31282 1.77905e-05 Final line search alpha, max atom move = 1 1.77905e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63437 | 0.63437 | 0.63437 | 0.0 | 83.02 Neigh | 0.042565 | 0.042565 | 0.042565 | 0.0 | 5.57 Comm | 0.024854 | 0.024854 | 0.024854 | 0.0 | 3.25 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.06187 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492728 -394.97732 -394.97732 99.401738 3.1383906 -68.243419 363.31024 -394.97732 0 1492800 -394.97969 -394.97969 -30.809588 -35.397153 -54.006704 -3.0249074 -394.97969 0 1492900 -394.97973 -394.97973 1.8722353 2.2479147 1.3109362 2.0578551 -394.97973 0 1493000 -394.97973 -394.97973 0.19815335 0.13222922 0.13672088 0.32550995 -394.97973 0 1493100 -394.97973 -394.97973 -0.29622104 -0.3580422 -0.2198241 -0.31079681 -394.97973 0 1493200 -394.97973 -394.97973 -9.1510991e-05 0.00076406638 -0.0017414561 0.00070285673 -394.97973 0 1493300 -394.97973 -394.97973 -1.0973972e-06 7.8239945e-05 -4.3119837e-05 -3.84123e-05 -394.97973 0 1493400 -394.97973 -394.97973 -3.2541708e-08 1.2142977e-06 -2.96246e-06 1.6505372e-06 -394.97973 0 1493500 -394.97973 -394.97973 1.2511666e-07 1.1297064e-07 1.2847439e-07 1.3390494e-07 -394.97973 0 1493544 -394.97973 -394.97973 9.2674757e-09 1.0279288e-08 8.4032325e-09 9.1199067e-09 -394.97973 0 Loop time of 1.0716 on 1 procs for 816 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977323811 -394.979728916 -394.979728916 Force two-norm initial, final = 0.466352 2.05848e-11 Force max component initial, final = 0.436504 1.23533e-11 Final line search alpha, max atom move = 1 1.23533e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8993 | 0.8993 | 0.8993 | 0.0 | 83.92 Neigh | 0.04289 | 0.04289 | 0.04289 | 0.0 | 4.00 Comm | 0.05023 | 0.05023 | 0.05023 | 0.0 | 4.69 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.08 Other | | 0.07818 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493544 -394.93615 -394.93615 88.478838 3.9258803 -62.103362 323.614 -394.93615 0 1493600 -394.93785 -394.93785 5.2826507 18.347969 -18.291555 15.791538 -394.93785 0 1493700 -394.93789 -394.93789 -1.8451334 -1.5502587 -2.1013673 -1.8837742 -394.93789 0 1493800 -394.93789 -394.93789 0.052644109 -0.021084054 0.076231305 0.10278508 -394.93789 0 1493900 -394.93789 -394.93789 -0.0085972661 -0.34832804 -0.0031355303 0.32567177 -394.93789 0 1494000 -394.93789 -394.93789 0.0006708448 0.00072570241 0.00070889025 0.00057794173 -394.93789 0 1494100 -394.93789 -394.93789 -3.6873592e-07 -4.3079828e-06 4.0726868e-06 -8.7091172e-07 -394.93789 0 1494200 -394.93789 -394.93789 8.589635e-07 9.2394958e-07 7.6433222e-07 8.8860872e-07 -394.93789 0 1494300 -394.93789 -394.93789 -8.1395415e-09 -8.6959601e-09 -7.183408e-09 -8.5392563e-09 -394.93789 0 1494371 -394.93789 -394.93789 1.6337064e-09 1.1407791e-09 -2.244168e-10 3.984757e-09 -394.93789 0 Loop time of 0.971407 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936153466 -394.937886471 -394.937886471 Force two-norm initial, final = 0.414224 6.77669e-12 Force max component initial, final = 0.388883 4.7877e-12 Final line search alpha, max atom move = 1 4.7877e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82887 | 0.82887 | 0.82887 | 0.0 | 85.33 Neigh | 0.034594 | 0.034594 | 0.034594 | 0.0 | 3.56 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 2.83 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07943 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494371 -394.8954 -394.8954 88.337468 14.023001 -45.361039 296.35044 -394.8954 0 1494400 -394.89665 -394.89665 -6.5689966 87.228161 -57.997248 -48.937903 -394.89665 0 1494500 -394.89672 -394.89672 0.31981281 0.329734 0.66515043 -0.035445999 -394.89672 0 1494600 -394.89672 -394.89672 0.043134191 0.037538765 0.040277452 0.051586356 -394.89672 0 1494700 -394.89672 -394.89672 -0.00019256651 0.00094815679 -0.0026253816 0.0010995253 -394.89672 0 1494800 -394.89672 -394.89672 1.3623396e-06 -3.9296453e-05 9.3360373e-06 3.4047434e-05 -394.89672 0 1494900 -394.89672 -394.89672 2.1807792e-09 1.8191046e-09 1.7081655e-09 3.0150675e-09 -394.89672 0 1494909 -394.89672 -394.89672 -4.7388225e-10 1.5280538e-09 -2.9755384e-09 2.5837861e-11 -394.89672 0 Loop time of 1.12994 on 1 procs for 538 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.895404269 -394.89672156 -394.89672156 Force two-norm initial, final = 0.375318 5.37205e-12 Force max component initial, final = 0.356177 3.57713e-12 Final line search alpha, max atom move = 1 3.57713e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9333 | 0.9333 | 0.9333 | 0.0 | 82.60 Neigh | 0.077873 | 0.077873 | 0.077873 | 0.0 | 6.89 Comm | 0.032049 | 0.032049 | 0.032049 | 0.0 | 2.84 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.08602 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 52 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 : 1494909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494909 -394.85702 -394.85702 100.45149 43.860374 -26.501173 283.99527 -394.85702 0 1495000 -394.85814 -394.85814 -0.47433772 -2.1267304 1.4677723 -0.76405514 -394.85814 0 1495100 -394.85814 -394.85814 0.16930109 -0.14102306 -0.091881781 0.74080811 -394.85814 0 1495200 -394.85814 -394.85814 0.10744935 0.13586828 -0.018978878 0.20545864 -394.85814 0 1495300 -394.85814 -394.85814 0.0051619964 -0.053703455 0.025624932 0.043564512 -394.85814 0 1495400 -394.85814 -394.85814 0.0040623632 -0.0062059173 -0.0026567702 0.021049777 -394.85814 0 1495500 -394.85814 -394.85814 0.00059674352 0.0040597035 -0.00357374 0.0013042671 -394.85814 0 1495600 -394.85814 -394.85814 0.0036996495 0.0029872208 0.0030541607 0.0050575669 -394.85814 0 1495634 -394.85814 -394.85814 -5.0957083e-05 -3.3922974e-05 0.00042116825 -0.00054011652 -394.85814 0 Loop time of 1.04733 on 1 procs for 725 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857024893 -394.858143139 -394.858143139 Force two-norm initial, final = 0.358965 1.60562e-06 Force max component initial, final = 0.34138 6.49203e-07 Final line search alpha, max atom move = 1 6.49203e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88874 | 0.88874 | 0.88874 | 0.0 | 84.86 Neigh | 0.037773 | 0.037773 | 0.037773 | 0.0 | 3.61 Comm | 0.027456 | 0.027456 | 0.027456 | 0.0 | 2.62 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.0924 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 66 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 : 1495634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495634 -394.82401 -394.82401 110.16127 73.950545 -9.4390702 265.97233 -394.82401 0 1495700 -394.82489 -394.82489 -62.113929 -37.345297 -71.59532 -77.401169 -394.82489 0 1495800 -394.82492 -394.82492 -0.022874573 -2.3169815 1.2298625 1.0184952 -394.82492 0 1495900 -394.82492 -394.82492 -0.017323324 0.54114523 -0.32260241 -0.2705128 -394.82492 0 1496000 -394.82492 -394.82492 -7.1913652e-05 0.00045978368 8.9098961e-05 -0.0007646236 -394.82492 0 1496100 -394.82492 -394.82492 -0.00055003989 -0.00053588221 -0.00057111865 -0.00054311882 -394.82492 0 1496200 -394.82492 -394.82492 -1.8791368e-07 -3.2568833e-07 -2.7534765e-07 3.7294952e-08 -394.82492 0 1496300 -394.82492 -394.82492 -1.2215974e-08 2.7813967e-09 -3.0378961e-08 -9.0503586e-09 -394.82492 0 1496371 -394.82492 -394.82492 -1.3233056e-09 -1.119672e-09 -1.3605958e-09 -1.489649e-09 -394.82492 0 Loop time of 1.05597 on 1 procs for 737 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.824012753 -394.824917507 -394.824917507 Force two-norm initial, final = 0.341383 3.20677e-12 Force max component initial, final = 0.319772 1.7909e-12 Final line search alpha, max atom move = 1 1.7909e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89555 | 0.89555 | 0.89555 | 0.0 | 84.81 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 3.33 Comm | 0.02756 | 0.02756 | 0.02756 | 0.0 | 2.61 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.08 Other | | 0.09667 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24117 ave 24117 max 24117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24117 Ave neighs/atom = 207.905 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496371 -394.79912 -394.79912 110.77104 90.147002 2.9131457 239.25298 -394.79912 0 1496400 -394.79966 -394.79966 1.3787247 -0.61318415 8.8120871 -4.0627289 -394.79966 0 1496500 -394.79975 -394.79975 -1.6094843 -2.6414563 -1.1417351 -1.0452616 -394.79975 0 1496600 -394.79975 -394.79975 -0.14962118 -0.24304444 0.038188907 -0.244008 -394.79975 0 1496700 -394.79975 -394.79975 -0.17643049 0.17971686 -0.21273046 -0.49627787 -394.79975 0 1496800 -394.79975 -394.79975 0.34910789 0.5554339 -0.10348771 0.59537748 -394.79975 0 1496900 -394.79975 -394.79975 0.081769007 0.14101951 0.051008829 0.053278686 -394.79975 0 1497000 -394.79975 -394.79975 0.016316279 0.019811227 -0.0058555498 0.03499316 -394.79975 0 1497067 -394.79975 -394.79975 -0.0059448968 0.0010027085 -0.0052119671 -0.013625432 -394.79975 0 Loop time of 0.937463 on 1 procs for 696 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 = -394.79911653 -394.799748006 -394.799748006 Force two-norm initial, final = 0.313443 1.87864e-05 Force max component initial, final = 0.287703 1.63844e-05 Final line search alpha, max atom move = 1 1.63844e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79747 | 0.79747 | 0.79747 | 0.0 | 85.07 Neigh | 0.032047 | 0.032047 | 0.032047 | 0.0 | 3.42 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.84 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.09 Other | | 0.08038 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 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 : 1497067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497067 -394.78411 -394.78411 91.257728 74.37442 7.2528032 192.14596 -394.78411 0 1497100 -394.78438 -394.78438 -1.9588738 -0.34885771 -5.5402357 0.012472116 -394.78438 0 1497200 -394.78442 -394.78442 -1.8891852 -4.4014941 2.4617989 -3.7278605 -394.78442 0 1497300 -394.78442 -394.78442 -0.48775355 -0.47942154 -0.29933114 -0.68450797 -394.78442 0 1497400 -394.78442 -394.78442 -0.38795009 0.046670002 -0.66529881 -0.54522147 -394.78442 0 1497500 -394.78442 -394.78442 -0.08377628 -0.0078948877 -0.14338079 -0.10005316 -394.78442 0 1497600 -394.78442 -394.78442 -0.072316572 -0.2090429 0.069367014 -0.077273833 -394.78442 0 1497700 -394.78442 -394.78442 -0.02442239 0.021589295 -0.056930071 -0.037926394 -394.78442 0 1497800 -394.78442 -394.78442 -0.0068844827 -0.0064569111 -0.0075969483 -0.0065995887 -394.78442 0 1497900 -394.78442 -394.78442 -0.00055580342 -0.00049179067 -0.00060595089 -0.00056966871 -394.78442 0 1498000 -394.78442 -394.78442 -4.8879207e-09 3.0260888e-08 2.6759507e-08 -7.1684157e-08 -394.78442 0 1498100 -394.78442 -394.78442 -1.1696328e-09 -9.0516505e-10 -3.3585665e-09 7.5483301e-10 -394.78442 0 1498155 -394.78442 -394.78442 1.0769408e-09 4.1688898e-09 -2.9676196e-09 2.0295521e-09 -394.78442 0 Loop time of 1.44684 on 1 procs for 1088 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.784110135 -394.784423846 -394.784423846 Force two-norm initial, final = 0.25074 8.16636e-12 Force max component initial, final = 0.2311 5.01451e-12 Final line search alpha, max atom move = 1 5.01451e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 86.05 Neigh | 0.041122 | 0.041122 | 0.041122 | 0.0 | 2.84 Comm | 0.038668 | 0.038668 | 0.038668 | 0.0 | 2.67 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.09 Other | | 0.1205 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 46 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 : 1498155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498155 -394.77943 -394.77943 52.358866 29.966979 9.7342132 117.37541 -394.77943 0 1498200 -394.7795 -394.7795 -5.0879638 6.261926 -14.144325 -7.3814926 -394.7795 0 1498300 -394.77951 -394.77951 0.13899511 0.15286043 0.3978297 -0.13370479 -394.77951 0 1498400 -394.77951 -394.77951 0.21252014 0.22193938 0.24150201 0.17411903 -394.77951 0 1498500 -394.77951 -394.77951 0.052966851 0.088866581 -0.031877845 0.10191182 -394.77951 0 1498600 -394.77951 -394.77951 -0.0062748717 -0.0154455 0.027114008 -0.030493122 -394.77951 0 1498700 -394.77951 -394.77951 2.1412801e-05 -0.0031739762 0.0038680084 -0.0006297938 -394.77951 0 1498800 -394.77951 -394.77951 4.3434616e-08 1.0453474e-05 8.3551811e-06 -1.8678351e-05 -394.77951 0 1498900 -394.77951 -394.77951 2.5437959e-07 4.4518719e-07 5.6405378e-07 -2.4610219e-07 -394.77951 0 1499000 -394.77951 -394.77951 2.2585979e-09 9.2827053e-09 -2.4719867e-09 -3.4924985e-11 -394.77951 0 1499010 -394.77951 -394.77951 4.1124365e-10 1.4805363e-09 2.0629282e-10 -4.5309811e-10 -394.77951 0 Loop time of 1.77742 on 1 procs for 855 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779431765 -394.779510742 -394.779510742 Force two-norm initial, final = 0.146995 4.22176e-12 Force max component initial, final = 0.141193 1.78109e-12 Final line search alpha, max atom move = 1 1.78109e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 88.29 Neigh | 0.031236 | 0.031236 | 0.031236 | 0.0 | 1.76 Comm | 0.070713 | 0.070713 | 0.070713 | 0.0 | 3.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.05 Other | | 0.1051 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499010 -394.78475 -394.78475 5.8304677 -24.085383 13.824198 27.752588 -394.78475 0 1499100 -394.78482 -394.78482 0.20847871 0.13791166 -0.039552027 0.52707651 -394.78482 0 1499200 -394.78482 -394.78482 0.51821651 0.49165527 -0.073407739 1.136402 -394.78482 0 1499300 -394.78482 -394.78482 0.16384668 0.041667802 0.42482764 0.025044595 -394.78482 0 1499400 -394.78482 -394.78482 2.2397778 2.2872575 2.1070174 2.3250585 -394.78482 0 1499500 -394.78482 -394.78482 0.084577804 0.088631128 0.091555999 0.073546285 -394.78482 0 1499600 -394.78482 -394.78482 0.056393604 0.051883756 0.091248539 0.026048517 -394.78482 0 1499700 -394.78482 -394.78482 0.044904406 0.107575 0.028634226 -0.0014960101 -394.78482 0 1499800 -394.78482 -394.78482 0.0071775824 -0.024867455 0.027812023 0.01858818 -394.78482 0 1499900 -394.78482 -394.78482 0.0013058847 -1.1380136e-05 0.0095681274 -0.0056390931 -394.78482 0 1500000 -394.78482 -394.78482 0.001541441 0.0090713281 0.00028167798 -0.0047286832 -394.78482 0 1500026 -394.78482 -394.78482 0.000864132 -0.00067465503 -0.00018781942 0.0034548705 -394.78482 0 Loop time of 1.94425 on 1 procs for 1016 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.784748301 -394.784818707 -394.784818707 Force two-norm initial, final = 0.0548393 5.13769e-06 Force max component initial, final = 0.0333866 4.15603e-06 Final line search alpha, max atom move = 1 4.15603e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 86.42 Neigh | 0.00318 | 0.00318 | 0.00318 | 0.0 | 0.16 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 1.69 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.05 Other | | 0.2267 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 1500026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500026 -394.79951 -394.79951 -30.215942 -58.757654 23.307404 -55.197575 -394.79951 0 1500100 -394.79979 -394.79979 -3.1936827 -8.154402 0.3742171 -1.8008631 -394.79979 0 1500200 -394.79979 -394.79979 0.040413363 -0.011947843 0.40577358 -0.27258565 -394.79979 0 1500300 -394.79979 -394.79979 -0.00083815674 -0.008008162 -0.0053407006 0.010834392 -394.79979 0 1500400 -394.79979 -394.79979 0.00020947565 -0.00079224546 -0.00031875511 0.0017394275 -394.79979 0 1500500 -394.79979 -394.79979 8.5627975e-07 -9.085937e-06 6.7400177e-06 4.9147586e-06 -394.79979 0 1500600 -394.79979 -394.79979 6.9214283e-08 1.2544883e-07 6.0176155e-08 2.2017863e-08 -394.79979 0 1500700 -394.79979 -394.79979 -1.0819799e-08 -2.2971289e-10 -1.8587533e-08 -1.364215e-08 -394.79979 0 1500706 -394.79979 -394.79979 -3.0313944e-09 -8.1994556e-09 5.4728684e-09 -6.3675961e-09 -394.79979 0 Loop time of 1.64512 on 1 procs for 680 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799511388 -394.799794585 -394.799794585 Force two-norm initial, final = 0.113077 1.48274e-11 Force max component initial, final = 0.0706849 9.86398e-12 Final line search alpha, max atom move = 1 9.86398e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 88.70 Neigh | 0.030406 | 0.030406 | 0.030406 | 0.0 | 1.85 Comm | 0.043875 | 0.043875 | 0.043875 | 0.0 | 2.67 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.1107 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 28 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 : 1500706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500706 -394.82282 -394.82282 -46.835409 -58.971773 40.417073 -121.95153 -394.82282 0 1500800 -394.82339 -394.82339 3.5169863 2.7880213 3.7303602 4.0325774 -394.82339 0 1500900 -394.82339 -394.82339 -0.029619309 -0.061469497 -0.068099375 0.040710945 -394.82339 0 1501000 -394.82339 -394.82339 0.0098044787 0.0086667319 0.011668143 0.0090785618 -394.82339 0 1501100 -394.82339 -394.82339 2.5778508e-06 1.196736e-05 -9.1244798e-06 4.8906717e-06 -394.82339 0 1501200 -394.82339 -394.82339 1.0135128e-08 1.4874885e-07 -1.5368009e-07 3.5336619e-08 -394.82339 0 1501300 -394.82339 -394.82339 1.0300361e-08 1.6298658e-08 1.2454015e-08 2.1484103e-09 -394.82339 0 1501400 -394.82339 -394.82339 -3.3160244e-08 -1.4764608e-08 -3.6544604e-08 -4.817152e-08 -394.82339 0 1501421 -394.82339 -394.82339 4.82958e-09 7.9552312e-09 2.9701347e-09 3.5633742e-09 -394.82339 0 Loop time of 1.22134 on 1 procs for 715 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.822815282 -394.823394489 -394.823394489 Force two-norm initial, final = 0.183349 1.14094e-11 Force max component initial, final = 0.146694 9.56889e-12 Final line search alpha, max atom move = 1 9.56889e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 83.45 Neigh | 0.061363 | 0.061363 | 0.061363 | 0.0 | 5.02 Comm | 0.049547 | 0.049547 | 0.049547 | 0.0 | 4.06 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.09023 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24017 ave 24017 max 24017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24017 Ave neighs/atom = 207.043 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501421 -394.85327 -394.85327 -51.386612 -37.454419 58.715626 -175.42104 -394.85327 0 1501500 -394.85413 -394.85413 -0.9957381 -0.73185764 -1.7242349 -0.53112179 -394.85413 0 1501600 -394.85414 -394.85414 -4.2252125 -2.947282 -5.4096884 -4.318667 -394.85414 0 1501700 -394.85414 -394.85414 -0.07699075 -0.077084074 -0.076343834 -0.077544342 -394.85414 0 1501800 -394.85414 -394.85414 0.044850404 0.17513032 0.013656929 -0.054236042 -394.85414 0 1501900 -394.85414 -394.85414 0.010493855 0.012185768 0.0063929667 0.012902832 -394.85414 0 1502000 -394.85414 -394.85414 0.0016860156 0.017378681 -0.0016947302 -0.010625904 -394.85414 0 1502100 -394.85414 -394.85414 0.0148669 0.013602959 0.0096463009 0.021351441 -394.85414 0 1502200 -394.85414 -394.85414 0.0002582042 0.00031633555 0.0003016877 0.00015658936 -394.85414 0 1502300 -394.85414 -394.85414 1.1012795e-07 1.4803973e-07 1.3484725e-07 4.749685e-08 -394.85414 0 1502308 -394.85414 -394.85414 -1.3809812e-08 -1.9935409e-09 -1.5236604e-09 -3.7912233e-08 -394.85414 0 Loop time of 1.9735 on 1 procs for 887 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853269911 -394.854142688 -394.854142688 Force two-norm initial, final = 0.240989 7.24323e-11 Force max component initial, final = 0.210985 4.56014e-11 Final line search alpha, max atom move = 1 4.56014e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7094 | 1.7094 | 1.7094 | 0.0 | 86.62 Neigh | 0.036626 | 0.036626 | 0.036626 | 0.0 | 1.86 Comm | 0.044225 | 0.044225 | 0.044225 | 0.0 | 2.24 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.182 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 58 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 : 1502308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502308 -394.88941 -394.88941 -56.699535 -15.796845 72.260663 -226.56242 -394.88941 0 1502400 -394.8906 -394.8906 4.4973626 1.2116232 1.1122589 11.168206 -394.8906 0 1502500 -394.89063 -394.89063 1.0303578 0.61292911 1.2074974 1.2706471 -394.89063 0 1502600 -394.89063 -394.89063 0.12097461 0.030344798 -0.17980781 0.51238685 -394.89063 0 1502700 -394.89064 -394.89064 0.12165992 0.12302747 0.12291396 0.11903831 -394.89064 0 1502800 -394.89064 -394.89064 0.011275001 0.0023917503 0.013978033 0.01745522 -394.89064 0 1502841 -394.89064 -394.89064 -0.00023399835 -0.0041751768 0.0048756203 -0.0014024385 -394.89064 0 Loop time of 0.66995 on 1 procs for 533 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 = -394.889413511 -394.890635189 -394.890635189 Force two-norm initial, final = 0.300966 8.00205e-06 Force max component initial, final = 0.272455 5.86146e-06 Final line search alpha, max atom move = 1 5.86146e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54972 | 0.54972 | 0.54972 | 0.0 | 82.05 Neigh | 0.039484 | 0.039484 | 0.039484 | 0.0 | 5.89 Comm | 0.019951 | 0.019951 | 0.019951 | 0.0 | 2.98 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.08 Other | | 0.06013 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502841 -394.93045 -394.93045 -78.361617 -15.664718 77.083239 -296.50337 -394.93045 0 1502900 -394.93234 -394.93234 -43.351542 -46.256668 -62.12303 -21.67493 -394.93234 0 1503000 -394.93238 -394.93238 1.2545441 1.9245788 -0.14030848 1.9793619 -394.93238 0 1503100 -394.93238 -394.93238 -0.0094861638 0.017584965 -0.0012389513 -0.044804505 -394.93238 0 1503200 -394.93238 -394.93238 -0.058037016 -0.0064098755 -0.14985971 -0.017841467 -394.93238 0 1503300 -394.93238 -394.93238 -9.9506211e-06 0.00054710047 -0.00023015939 -0.00034679294 -394.93238 0 1503400 -394.93238 -394.93238 5.0052894e-06 7.911947e-06 4.5829544e-06 2.5209669e-06 -394.93238 0 1503500 -394.93238 -394.93238 6.4128339e-08 3.0240992e-08 7.7260861e-08 8.4883165e-08 -394.93238 0 1503585 -394.93238 -394.93238 -6.2397634e-09 -3.7765969e-09 -5.3597284e-09 -9.5829651e-09 -394.93238 0 Loop time of 0.899449 on 1 procs for 744 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.93044955 -394.932383581 -394.932383581 Force two-norm initial, final = 0.384628 1.44334e-11 Force max component initial, final = 0.356504 1.15242e-11 Final line search alpha, max atom move = 1 1.15242e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75359 | 0.75359 | 0.75359 | 0.0 | 83.78 Neigh | 0.046028 | 0.046028 | 0.046028 | 0.0 | 5.12 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 2.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07268 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23872 ave 23872 max 23872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23872 Ave neighs/atom = 205.793 Neighbor list builds = 87 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503585 -394.9776 -394.9776 -106.90088 -11.467039 71.309529 -380.54514 -394.9776 0 1503600 -394.97992 -394.97992 -3.6609909 -30.790689 27.723833 -7.9161169 -394.97992 0 1503700 -394.98044 -394.98044 -2.8903589 -3.3762262 -2.494808 -2.8000424 -394.98044 0 1503800 -394.98047 -394.98047 0.027228133 0.034290006 0.020502144 0.026892249 -394.98047 0 1503900 -394.98047 -394.98047 0.029139175 0.089756202 0.041125594 -0.04346427 -394.98047 0 1504000 -394.98047 -394.98047 0.001054639 -0.0034746102 0.0036875321 0.0029509949 -394.98047 0 1504100 -394.98047 -394.98047 -5.9421672e-07 -8.8188684e-06 -0.00015112481 0.00015816102 -394.98047 0 1504200 -394.98047 -394.98047 -3.9578583e-08 3.2557678e-07 -1.8710664e-07 -2.5720589e-07 -394.98047 0 1504300 -394.98047 -394.98047 -4.8038201e-08 -6.4439132e-08 -2.7952306e-08 -5.1723166e-08 -394.98047 0 1504400 -394.98047 -394.98047 1.3696478e-10 1.0366383e-09 3.9360887e-10 -1.0193529e-09 -394.98047 0 1504454 -394.98047 -394.98047 1.8365022e-10 5.8245499e-10 5.6281372e-10 -5.9431804e-10 -394.98047 0 Loop time of 1.14243 on 1 procs for 869 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.9775956 -394.980471996 -394.980471996 Force two-norm initial, final = 0.483799 1.41512e-12 Force max component initial, final = 0.457445 7.14577e-13 Final line search alpha, max atom move = 1 7.14577e-13 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98744 | 0.98744 | 0.98744 | 0.0 | 86.43 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 2.78 Comm | 0.02834 | 0.02834 | 0.02834 | 0.0 | 2.48 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.08 Other | | 0.09385 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23874 ave 23874 max 23874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23874 Ave neighs/atom = 205.81 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504454 -395.02887 -395.02887 -53.657754 93.979702 56.06302 -311.01598 -395.02887 0 1504500 -395.03044 -395.03044 -24.266572 -21.273799 -40.27251 -11.253407 -395.03044 0 1504600 -395.03053 -395.03053 -0.15743747 9.7439625 -7.5776132 -2.6386617 -395.03053 0 1504700 -395.03054 -395.03054 0.60232769 0.26443671 0.71379663 0.82874973 -395.03054 0 1504800 -395.03054 -395.03054 0.33577759 0.26491615 0.7418623 0.00055430736 -395.03054 0 1504900 -395.03054 -395.03054 -0.036861678 -0.13235729 -0.0065621471 0.028334405 -395.03054 0 1505000 -395.03054 -395.03054 0.000100107 0.00054616993 0.0002588139 -0.00050466284 -395.03054 0 1505100 -395.03054 -395.03054 0.00031461964 0.00039111895 0.00025272076 0.0003000192 -395.03054 0 1505200 -395.03054 -395.03054 -7.5929192e-08 -3.9230053e-07 -2.7727497e-07 4.4178793e-07 -395.03054 0 1505300 -395.03054 -395.03054 -3.1148368e-09 -5.2300733e-09 -8.6261067e-09 4.5116697e-09 -395.03054 0 1505331 -395.03054 -395.03054 2.2910429e-09 3.6191348e-09 8.606957e-10 2.3932982e-09 -395.03054 0 Loop time of 1.29365 on 1 procs for 877 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0288731 -395.030536504 -395.030536504 Force two-norm initial, final = 0.409851 6.40819e-12 Force max component initial, final = 0.373757 4.34767e-12 Final line search alpha, max atom move = 1 4.34767e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1013 | 1.1013 | 1.1013 | 0.0 | 85.13 Neigh | 0.045928 | 0.045928 | 0.045928 | 0.0 | 3.55 Comm | 0.055788 | 0.055788 | 0.055788 | 0.0 | 4.31 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.07 Other | | 0.0895 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23890 ave 23890 max 23890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23890 Ave neighs/atom = 205.948 Neighbor list builds = 92 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 : 1505331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505331 -395.07295 -395.07295 14.437844 211.51483 34.282593 -202.4839 -395.07295 0 1505400 -395.07363 -395.07363 0.36328531 0.53350809 1.4361187 -0.87977081 -395.07363 0 1505500 -395.07364 -395.07364 1.0243261 0.6232137 2.5012067 -0.051442224 -395.07364 0 1505600 -395.07364 -395.07364 0.34675024 0.1204226 0.44124065 0.47858749 -395.07364 0 1505700 -395.07364 -395.07364 -0.0099321633 -0.0044772188 -0.024791495 -0.00052777607 -395.07364 0 1505800 -395.07364 -395.07364 -0.041043124 -0.093503381 0.025794514 -0.055420503 -395.07364 0 1505900 -395.07364 -395.07364 -0.013308684 -0.030500472 -0.04005776 0.030632179 -395.07364 0 1506000 -395.07364 -395.07364 -0.078659369 -0.083385838 -0.03900593 -0.11358634 -395.07364 0 1506075 -395.07364 -395.07364 -0.0070749262 -0.012004978 0.0019991998 -0.011219 -395.07364 0 Loop time of 0.859484 on 1 procs for 744 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072945472 -395.073644547 -395.073644547 Force two-norm initial, final = 0.360255 2.12302e-05 Force max component initial, final = 0.254145 1.44193e-05 Final line search alpha, max atom move = 1 1.44193e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71595 | 0.71595 | 0.71595 | 0.0 | 83.30 Neigh | 0.042442 | 0.042442 | 0.042442 | 0.0 | 4.94 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 2.87 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.07552 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23911 ave 23911 max 23911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23911 Ave neighs/atom = 206.129 Neighbor list builds = 70 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 : 1506075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506075 -395.10587 -395.10587 9.0704883 176.8383 15.664409 -165.29125 -395.10587 0 1506100 -395.10629 -395.10629 -6.6611184 0.32014413 -22.494369 2.1908692 -395.10629 0 1506200 -395.10635 -395.10635 0.073611421 -1.5768746 2.3434959 -0.54578706 -395.10635 0 1506300 -395.10635 -395.10635 -0.77407378 -0.9575608 -1.0732137 -0.29144686 -395.10635 0 1506400 -395.10635 -395.10635 -0.020211355 -0.036635756 -0.011393433 -0.012604877 -395.10635 0 1506500 -395.10635 -395.10635 8.3261032e-06 9.4004627e-06 6.7691195e-06 8.8087273e-06 -395.10635 0 1506600 -395.10635 -395.10635 2.8538446e-08 2.4085326e-07 -3.2304776e-08 -1.2293315e-07 -395.10635 0 1506700 -395.10635 -395.10635 5.1310617e-09 9.9263748e-09 1.1034946e-08 -5.5681355e-09 -395.10635 0 1506751 -395.10635 -395.10635 8.6714127e-09 1.3590058e-08 7.0332466e-10 1.1720855e-08 -395.10635 0 Loop time of 0.885291 on 1 procs for 676 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105874273 -395.106350992 -395.106350992 Force two-norm initial, final = 0.295869 2.16113e-11 Force max component initial, final = 0.212474 1.63234e-11 Final line search alpha, max atom move = 1 1.63234e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76064 | 0.76064 | 0.76064 | 0.0 | 85.92 Neigh | 0.032827 | 0.032827 | 0.032827 | 0.0 | 3.71 Comm | 0.024066 | 0.024066 | 0.024066 | 0.0 | 2.72 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.08 Other | | 0.06695 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506751 -395.13119 -395.13119 -16.857327 78.443457 15.859778 -144.87522 -395.13119 0 1506800 -395.13152 -395.13152 -12.15634 -25.941521 -12.677196 2.1496959 -395.13152 0 1506900 -395.13154 -395.13154 -0.87171997 -0.54763456 0.89586611 -2.9633915 -395.13154 0 1507000 -395.13154 -395.13154 -0.16281581 -0.17663425 -0.11774012 -0.19407307 -395.13154 0 1507100 -395.13154 -395.13154 -0.020386663 -0.0058760378 -0.042643646 -0.012640305 -395.13154 0 1507200 -395.13154 -395.13154 0.0040755656 0.0067027351 0.0036069464 0.0019170152 -395.13154 0 1507300 -395.13154 -395.13154 5.5260002e-08 9.1193315e-06 -7.473397e-08 -8.8788175e-06 -395.13154 0 1507400 -395.13154 -395.13154 -5.8094609e-07 -2.0948486e-06 3.292056e-06 -2.9400457e-06 -395.13154 0 1507500 -395.13154 -395.13154 -1.7808817e-07 -2.8282767e-07 -1.0056858e-08 -2.4137998e-07 -395.13154 0 1507582 -395.13154 -395.13154 -1.393322e-09 -5.7229873e-10 -1.7155802e-09 -1.8920869e-09 -395.13154 0 Loop time of 0.939277 on 1 procs for 831 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 = -395.131190777 -395.131539502 -395.131539502 Force two-norm initial, final = 0.203261 3.3856e-12 Force max component initial, final = 0.174063 2.27361e-12 Final line search alpha, max atom move = 1 2.27361e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80023 | 0.80023 | 0.80023 | 0.0 | 85.20 Neigh | 0.030614 | 0.030614 | 0.030614 | 0.0 | 3.26 Comm | 0.027395 | 0.027395 | 0.027395 | 0.0 | 2.92 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.08 Other | | 0.08002 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24027 ave 24027 max 24027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24027 Ave neighs/atom = 207.129 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507582 -395.1524 -395.1524 -35.445576 -20.808442 21.468102 -106.99639 -395.1524 0 1507600 -395.15251 -395.15251 -11.995513 -20.687545 -7.0105677 -8.2884253 -395.15251 0 1507700 -395.15255 -395.15255 0.22603797 0.081893477 0.47098439 0.12523605 -395.15255 0 1507800 -395.15255 -395.15255 0.85328314 1.1041185 1.086315 0.36941583 -395.15255 0 1507900 -395.15255 -395.15255 -0.013239291 -0.028113478 -0.017764462 0.0061600672 -395.15255 0 1508000 -395.15255 -395.15255 -0.0007807567 -0.00066241292 -0.00078818046 -0.00089167673 -395.15255 0 1508034 -395.15255 -395.15255 1.3008929e-06 4.8715227e-05 6.7210223e-06 -5.153357e-05 -395.15255 0 Loop time of 0.52748 on 1 procs for 452 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152396517 -395.152551026 -395.152551026 Force two-norm initial, final = 0.136131 6.82419e-07 Force max component initial, final = 0.128543 1.65609e-07 Final line search alpha, max atom move = 1 1.65609e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43962 | 0.43962 | 0.43962 | 0.0 | 83.34 Neigh | 0.028371 | 0.028371 | 0.028371 | 0.0 | 5.38 Comm | 0.01577 | 0.01577 | 0.01577 | 0.0 | 2.99 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.09 Other | | 0.04315 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 52 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 : 1508034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508034 -395.1689 -395.1689 -45.124549 -113.88045 28.215514 -49.708714 -395.1689 0 1508100 -395.16893 -395.16893 4.3212127 4.5165944 5.1280072 3.3190365 -395.16893 0 1508200 -395.16893 -395.16893 -0.11247001 -0.26944609 -0.17095619 0.10299226 -395.16893 0 1508300 -395.16893 -395.16893 -0.06152039 0.024904354 -0.063062572 -0.14640295 -395.16893 0 1508400 -395.16893 -395.16893 0.01618327 0.028428388 -0.019027613 0.039149036 -395.16893 0 1508441 -395.16893 -395.16893 -0.0041755792 -0.00092219502 -0.0054939983 -0.0061105444 -395.16893 0 Loop time of 0.441027 on 1 procs for 407 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.168901612 -395.168931425 -395.168931425 Force two-norm initial, final = 0.153324 1.25895e-05 Force max component initial, final = 0.136802 7.3402e-06 Final line search alpha, max atom move = 1 7.3402e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38753 | 0.38753 | 0.38753 | 0.0 | 87.87 Neigh | 0.0026469 | 0.0026469 | 0.0026469 | 0.0 | 0.60 Comm | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.80 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.09 Other | | 0.03806 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 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 : 1508441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508441 -395.17642 -395.17642 -45.475868 -185.68225 37.471086 11.783557 -395.17642 0 1508500 -395.17651 -395.17651 -0.055700638 -0.10205917 0.027638995 -0.092681734 -395.17651 0 1508600 -395.17651 -395.17651 -0.0071999152 0.11334448 -0.085348277 -0.04959595 -395.17651 0 1508700 -395.17651 -395.17651 0.0017043474 0.0064740008 0.016909329 -0.018270287 -395.17651 0 1508800 -395.17651 -395.17651 0.001427849 0.00075024956 -0.0015721387 0.005105436 -395.17651 0 1508900 -395.17651 -395.17651 2.1230778e-07 1.8528931e-07 2.3260738e-07 2.1902664e-07 -395.17651 0 1509000 -395.17651 -395.17651 -7.0208678e-09 -6.6673191e-09 -7.085667e-09 -7.3096173e-09 -395.17651 0 1509025 -395.17651 -395.17651 -2.5452909e-08 -2.9770442e-08 -2.4604622e-08 -2.1983665e-08 -395.17651 0 Loop time of 0.650818 on 1 procs for 584 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176420626 -395.176509392 -395.176509392 Force two-norm initial, final = 0.229395 5.36637e-11 Force max component initial, final = 0.223042 3.57679e-11 Final line search alpha, max atom move = 1 3.57679e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56705 | 0.56705 | 0.56705 | 0.0 | 87.13 Neigh | 0.0093005 | 0.0093005 | 0.0093005 | 0.0 | 1.43 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 2.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05532 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1509025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509025 -395.16947 -395.16947 -22.494253 -184.39218 38.08548 78.823938 -395.16947 0 1509100 -395.16973 -395.16973 -0.0052345145 0.50524341 -0.38080056 -0.14014639 -395.16973 0 1509200 -395.16973 -395.16973 0.014930004 -0.061329054 -0.099008146 0.20512721 -395.16973 0 1509300 -395.16973 -395.16973 0.09446447 0.12639818 0.13209972 0.024895517 -395.16973 0 1509400 -395.16973 -395.16973 0.12852198 -0.075497281 0.49862771 -0.037564481 -395.16973 0 1509500 -395.16973 -395.16973 0.0030617617 0.011626767 0.064438935 -0.066880417 -395.16973 0 1509600 -395.16973 -395.16973 9.7074206e-05 0.00017697014 9.7771348e-05 1.6481127e-05 -395.16973 0 1509690 -395.16973 -395.16973 6.4452776e-07 -2.0754784e-06 5.5208768e-07 3.456974e-06 -395.16973 0 Loop time of 0.742152 on 1 procs for 665 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 = -395.169467151 -395.169733353 -395.169733353 Force two-norm initial, final = 0.250135 1.03938e-08 Force max component initial, final = 0.221482 4.15174e-09 Final line search alpha, max atom move = 1 4.15174e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65012 | 0.65012 | 0.65012 | 0.0 | 87.60 Neigh | 0.00508 | 0.00508 | 0.00508 | 0.0 | 0.68 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.06503 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509690 -395.1463 -395.1463 24.641251 -95.910844 11.460196 158.3744 -395.1463 0 1509700 -395.14677 -395.14677 103.23856 132.53872 78.216754 98.960216 -395.14677 0 1509800 -395.14685 -395.14685 1.3959269 2.0241306 0.37194294 1.7917072 -395.14685 0 1509900 -395.14685 -395.14685 0.50326381 0.34773437 0.23112757 0.93092948 -395.14685 0 1510000 -395.14685 -395.14685 0.33285796 0.77327734 0.17183392 0.053462622 -395.14685 0 1510100 -395.14685 -395.14685 0.025421539 -0.033928116 -0.0078960289 0.11808876 -395.14685 0 1510200 -395.14685 -395.14685 0.00019972038 -0.0019353218 0.0033994455 -0.00086496257 -395.14685 0 1510277 -395.14685 -395.14685 0.00070748876 0.0016541268 -0.0030119546 0.0034802941 -395.14685 0 Loop time of 0.655168 on 1 procs for 587 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 = -395.146295299 -395.146851603 -395.146851603 Force two-norm initial, final = 0.234828 6.7771e-06 Force max component initial, final = 0.190227 4.17971e-06 Final line search alpha, max atom move = 1 4.17971e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55635 | 0.55635 | 0.55635 | 0.0 | 84.92 Neigh | 0.024297 | 0.024297 | 0.024297 | 0.0 | 3.71 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 2.93 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.08 Other | | 0.05464 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 50 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 : 1510277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510277 -395.18947 -395.18947 -98.1743 -73.814077 12.415612 -233.12444 -395.18947 0 1510300 -395.19007 -395.19007 12.01404 -11.435141 48.654788 -1.1775281 -395.19007 0 1510400 -395.19013 -395.19013 0.54057312 1.5405733 -0.12865735 0.20980338 -395.19013 0 1510500 -395.19013 -395.19013 -0.34815064 -0.93426564 -1.3574316 1.2472453 -395.19013 0 1510600 -395.19013 -395.19013 -0.0059203807 -0.0026051364 -0.0037526534 -0.011403352 -395.19013 0 1510700 -395.19013 -395.19013 -8.3562277e-05 0.00019569908 9.3727802e-05 -0.00054011371 -395.19013 0 1510800 -395.19013 -395.19013 4.8964236e-08 3.4130775e-08 4.5125425e-08 6.7636509e-08 -395.19013 0 1510900 -395.19013 -395.19013 3.1676483e-09 3.3608653e-09 4.7822115e-09 1.3598682e-09 -395.19013 0 1510991 -395.19013 -395.19013 -1.2605817e-09 -4.3241821e-09 7.9782077e-10 -2.5538373e-10 -395.19013 0 Loop time of 0.796514 on 1 procs for 714 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189465577 -395.190133429 -395.190133429 Force two-norm initial, final = 0.302988 5.37207e-12 Force max component initial, final = 0.280022 5.19346e-12 Final line search alpha, max atom move = 1 5.19346e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67643 | 0.67643 | 0.67643 | 0.0 | 84.92 Neigh | 0.030288 | 0.030288 | 0.030288 | 0.0 | 3.80 Comm | 0.02311 | 0.02311 | 0.02311 | 0.0 | 2.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.06587 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23918 ave 23918 max 23918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23918 Ave neighs/atom = 206.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510991 -395.15607 -395.15607 66.973555 -18.29869 -0.818946 220.0383 -395.15607 0 1511000 -395.15675 -395.15675 42.174228 75.339881 50.611301 0.57150242 -395.15675 0 1511100 -395.15691 -395.15691 2.9323846 1.1697887 5.5492938 2.0780712 -395.15691 0 1511200 -395.15691 -395.15691 -1.8466092 -1.4485199 -1.3403453 -2.7509625 -395.15691 0 1511300 -395.15691 -395.15691 0.01686279 0.018746829 0.017234451 0.01460709 -395.15691 0 1511400 -395.15691 -395.15691 0.00096650052 0.002191721 0.00036275713 0.0003450234 -395.15691 0 1511500 -395.15691 -395.15691 2.4349783e-07 -6.1837939e-07 -2.7031356e-06 4.0520085e-06 -395.15691 0 1511600 -395.15691 -395.15691 -3.8007891e-10 -3.497463e-09 1.1477572e-09 1.2094691e-09 -395.15691 0 1511604 -395.15691 -395.15691 2.0409006e-09 2.8269577e-09 3.42551e-09 -1.2976584e-10 -395.15691 0 Loop time of 0.677306 on 1 procs for 613 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156069893 -395.156913349 -395.156913349 Force two-norm initial, final = 0.279522 8.60298e-12 Force max component initial, final = 0.26427 4.11458e-12 Final line search alpha, max atom move = 1 4.11458e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57557 | 0.57557 | 0.57557 | 0.0 | 84.98 Neigh | 0.025841 | 0.025841 | 0.025841 | 0.0 | 3.82 Comm | 0.019753 | 0.019753 | 0.019753 | 0.0 | 2.92 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.09 Other | | 0.05542 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 56 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 : 1511604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511604 -395.11329 -395.11329 103.78465 37.272679 -42.196714 316.27799 -395.11329 0 1511700 -395.11491 -395.11491 3.1963695 -5.3696395 12.358571 2.600177 -395.11491 0 1511800 -395.11492 -395.11492 -3.057822 -3.5778534 -2.461965 -3.1336476 -395.11492 0 1511900 -395.11492 -395.11492 0.0084802425 -0.039876902 0.070179984 -0.0048623537 -395.11492 0 1512000 -395.11492 -395.11492 0.019710237 0.011823284 0.017393413 0.029914013 -395.11492 0 1512001 -395.11492 -395.11492 -0.02713823 -0.044354257 -0.025562956 -0.011497476 -395.11492 0 Loop time of 0.488081 on 1 procs for 397 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 = -395.113287847 -395.114917737 -395.114917737 Force two-norm initial, final = 0.402865 7.65668e-05 Force max component initial, final = 0.379891 5.32844e-05 Final line search alpha, max atom move = 1 5.32844e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4063 | 0.4063 | 0.4063 | 0.0 | 83.24 Neigh | 0.027365 | 0.027365 | 0.027365 | 0.0 | 5.61 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.96 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.08 Other | | 0.0395 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 49 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 : 1512001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512001 -395.06927 -395.06927 105.12629 66.041983 -76.199122 325.536 -395.06927 0 1512100 -395.07083 -395.07083 -1.5297131 -2.6451078 2.5339749 -4.4780065 -395.07083 0 1512200 -395.07084 -395.07084 -0.59743141 -1.0263564 0.97074813 -1.736686 -395.07084 0 1512300 -395.07084 -395.07084 -0.12153496 0.042179041 -0.17414444 -0.23263949 -395.07084 0 1512400 -395.07084 -395.07084 0.0086119863 0.024003125 -0.032693968 0.034526802 -395.07084 0 1512500 -395.07084 -395.07084 0.00040782777 0.00040636921 0.00036661638 0.00045049771 -395.07084 0 1512600 -395.07084 -395.07084 5.235692e-08 2.1734616e-06 3.2610573e-06 -5.2774481e-06 -395.07084 0 1512700 -395.07084 -395.07084 8.9843597e-09 1.2917392e-08 -1.4967255e-08 2.9002942e-08 -395.07084 0 1512724 -395.07084 -395.07084 -1.2987867e-09 -1.3143233e-10 -1.5350959e-09 -2.2298317e-09 -395.07084 0 Loop time of 0.92867 on 1 procs for 723 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069266891 -395.070836322 -395.070836322 Force two-norm initial, final = 0.424713 4.18062e-12 Force max component initial, final = 0.391074 2.67833e-12 Final line search alpha, max atom move = 1 2.67833e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77348 | 0.77348 | 0.77348 | 0.0 | 83.29 Neigh | 0.04528 | 0.04528 | 0.04528 | 0.0 | 4.88 Comm | 0.030492 | 0.030492 | 0.030492 | 0.0 | 3.28 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.07857 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 78 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 : 1512724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512724 -395.0248 -395.0248 60.030476 37.712562 -95.699448 238.07831 -395.0248 0 1512800 -395.02557 -395.02557 5.4126026 -2.2548233 11.318685 7.1739456 -395.02557 0 1512900 -395.02557 -395.02557 -0.03880043 -0.042863574 -0.046844142 -0.026693575 -395.02557 0 1513000 -395.02557 -395.02557 -0.00064568752 -0.0037345128 0.0055323494 -0.0037348992 -395.02557 0 1513100 -395.02557 -395.02557 -0.001131151 -0.00042902189 -0.0019059551 -0.0010584759 -395.02557 0 1513150 -395.02557 -395.02557 -2.6252556e-08 -3.1960826e-07 -2.2245021e-07 4.6330081e-07 -395.02557 0 Loop time of 0.537762 on 1 procs for 426 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.024803369 -395.025572964 -395.025572964 Force two-norm initial, final = 0.321104 1.44e-09 Force max component initial, final = 0.286054 5.56577e-10 Final line search alpha, max atom move = 1 5.56577e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43904 | 0.43904 | 0.43904 | 0.0 | 81.64 Neigh | 0.034039 | 0.034039 | 0.034039 | 0.0 | 6.33 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.08 Other | | 0.04871 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 64 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 : 1513150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513150 -394.98044 -394.98044 47.296382 28.705812 -86.830415 200.01375 -394.98044 0 1513200 -394.98089 -394.98089 0.87860306 -13.018653 6.7250202 8.9294422 -394.98089 0 1513300 -394.98092 -394.98092 0.075037388 -0.12389787 0.63511805 -0.28610802 -394.98092 0 1513400 -394.98092 -394.98092 -0.0034804547 0.090747389 -0.20162853 0.10043977 -394.98092 0 1513500 -394.98092 -394.98092 0.019862021 -0.045215542 0.10854377 -0.0037421637 -394.98092 0 1513600 -394.98092 -394.98092 -0.072831154 -0.044529895 -0.061974185 -0.11198938 -394.98092 0 1513700 -394.98092 -394.98092 0.024291521 0.02953831 0.01486365 0.028472601 -394.98092 0 1513800 -394.98092 -394.98092 -0.00081257459 -0.00099835641 -0.00072377495 -0.00071559242 -394.98092 0 1513900 -394.98092 -394.98092 -2.3684568e-06 -6.2794232e-05 -5.6085501e-05 0.00011177436 -394.98092 0 1514000 -394.98092 -394.98092 2.2865724e-08 7.8834275e-08 -1.5332071e-09 -8.7038964e-09 -394.98092 0 1514100 -394.98092 -394.98092 1.5739799e-08 1.2766829e-08 2.6611709e-08 7.8408588e-09 -394.98092 0 1514137 -394.98092 -394.98092 -6.5180209e-10 -1.9106957e-09 -3.1671e-10 2.7199946e-10 -394.98092 0 Loop time of 2.23036 on 1 procs for 987 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980436069 -394.980922548 -394.980922548 Force two-norm initial, final = 0.270613 2.93659e-12 Force max component initial, final = 0.240341 2.29601e-12 Final line search alpha, max atom move = 1 2.29601e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 87.11 Neigh | 0.042811 | 0.042811 | 0.042811 | 0.0 | 1.92 Comm | 0.04965 | 0.04965 | 0.04965 | 0.0 | 2.23 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.05 Other | | 0.1938 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1514137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514137 -394.94069 -394.94069 57.022089 31.687396 -53.98751 193.36638 -394.94069 0 1514200 -394.94107 -394.94107 -0.62031802 8.6986456 -10.496322 -0.063278092 -394.94107 0 1514300 -394.94107 -394.94107 -0.083197349 0.4079147 -0.8788238 0.22131705 -394.94107 0 1514400 -394.94107 -394.94107 0.00016278529 -0.015248786 0.0084325545 0.0073045874 -394.94107 0 1514500 -394.94107 -394.94107 3.6656753e-05 9.801929e-05 6.89988e-05 -5.7047831e-05 -394.94107 0 1514600 -394.94107 -394.94107 -9.7257442e-09 -1.4769565e-08 -8.8869129e-09 -5.5207546e-09 -394.94107 0 1514697 -394.94107 -394.94107 -2.164623e-09 -2.2093079e-09 -7.5253072e-10 -3.5320303e-09 -394.94107 0 Loop time of 0.637526 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940686456 -394.941074726 -394.941074726 Force two-norm initial, final = 0.248842 6.02602e-12 Force max component initial, final = 0.232371 4.24407e-12 Final line search alpha, max atom move = 1 4.24407e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54145 | 0.54145 | 0.54145 | 0.0 | 84.93 Neigh | 0.025157 | 0.025157 | 0.025157 | 0.0 | 3.95 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 2.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.05186 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 50 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 : 1514697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514697 -394.91027 -394.91027 67.756464 35.005346 -20.793525 189.05757 -394.91027 0 1514700 -394.9103 -394.9103 20.71413 22.104177 21.498521 18.539693 -394.9103 0 1514800 -394.91057 -394.91057 -0.58159262 -2.3589523 1.2592203 -0.64504581 -394.91057 0 1514900 -394.91057 -394.91057 -0.02894052 -0.0099211453 -0.040578424 -0.036321991 -394.91057 0 1515000 -394.91057 -394.91057 -0.0060428709 0.0071737007 -0.050517783 0.025215469 -394.91057 0 1515100 -394.91057 -394.91057 -3.8206603e-05 0.00075546379 0.001788138 -0.0026582216 -394.91057 0 1515200 -394.91057 -394.91057 -8.4070682e-05 -7.9576259e-05 -9.1303264e-05 -8.1332522e-05 -394.91057 0 1515300 -394.91057 -394.91057 -4.2580267e-07 -3.7711366e-07 -4.3416614e-07 -4.661282e-07 -394.91057 0 1515400 -394.91057 -394.91057 -6.3592492e-09 -1.3629919e-08 -3.0549537e-08 2.5101708e-08 -394.91057 0 1515500 -394.91057 -394.91057 4.7152719e-09 1.7660356e-09 7.2740509e-09 5.1057293e-09 -394.91057 0 Loop time of 1.02898 on 1 procs for 803 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.910269532 -394.910570989 -394.910570989 Force two-norm initial, final = 0.235303 1.21713e-11 Force max component initial, final = 0.227216 8.74416e-12 Final line search alpha, max atom move = 1 8.74416e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89363 | 0.89363 | 0.89363 | 0.0 | 86.85 Neigh | 0.028751 | 0.028751 | 0.028751 | 0.0 | 2.79 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 2.62 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.08 Other | | 0.07873 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 56 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 : 1515500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515500 -394.89259 -394.89259 71.802868 34.293731 8.6771376 172.43773 -394.89259 0 1515600 -394.89278 -394.89278 1.2668085 1.2366685 1.2853841 1.278373 -394.89278 0 1515700 -394.89279 -394.89279 0.54497789 0.28725823 0.072691018 1.2749844 -394.89279 0 1515800 -394.89279 -394.89279 0.21404908 0.5734907 0.29864394 -0.22998741 -394.89279 0 1515900 -394.89279 -394.89279 -0.00085629293 -0.0017343429 0.0040277687 -0.0048623045 -394.89279 0 1516000 -394.89279 -394.89279 -0.00031537078 0.0024512514 -0.0051955695 0.0017982057 -394.89279 0 1516100 -394.89279 -394.89279 -1.0806896e-05 -4.0256611e-05 0.00012146087 -0.00011362495 -394.89279 0 1516200 -394.89279 -394.89279 -2.6153671e-07 4.0626565e-07 -1.1936807e-06 2.8049333e-09 -394.89279 0 1516300 -394.89279 -394.89279 2.7304218e-09 4.503574e-09 1.2622385e-09 2.4254529e-09 -394.89279 0 1516336 -394.89279 -394.89279 -2.5850481e-09 -9.7236475e-10 -1.9059988e-09 -4.8767809e-09 -394.89279 0 Loop time of 1.06089 on 1 procs for 836 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.892593065 -394.892785956 -394.892785956 Force two-norm initial, final = 0.212949 7.1859e-12 Force max component initial, final = 0.207266 5.86144e-12 Final line search alpha, max atom move = 1 5.86144e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92621 | 0.92621 | 0.92621 | 0.0 | 87.30 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.23 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 2.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.08 Other | | 0.08244 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24082 ave 24082 max 24082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24082 Ave neighs/atom = 207.603 Neighbor list builds = 44 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 : 1516336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516336 -394.88901 -394.88901 62.733436 19.745318 35.94976 132.50523 -394.88901 0 1516400 -394.8891 -394.8891 11.565522 3.6731575 16.124593 14.898814 -394.8891 0 1516500 -394.8891 -394.8891 -0.46106459 0.0035834881 -0.021038645 -1.3657386 -394.8891 0 1516600 -394.8891 -394.8891 -0.2646297 0.014425652 -0.64549821 -0.16281654 -394.8891 0 1516700 -394.8891 -394.8891 0.041999721 -0.14628089 0.34696228 -0.074682229 -394.8891 0 1516800 -394.8891 -394.8891 -0.00058774253 -0.00077339213 -0.00042812378 -0.00056171169 -394.8891 0 1516900 -394.8891 -394.8891 -1.226252e-06 -7.2173299e-07 -1.518724e-07 -2.8051507e-06 -394.8891 0 1517000 -394.8891 -394.8891 2.9919067e-09 -1.1059072e-08 -2.8758843e-10 2.032238e-08 -394.8891 0 1517100 -394.8891 -394.8891 1.3888071e-09 2.443066e-09 -3.2557097e-10 2.0489263e-09 -394.8891 0 1517155 -394.8891 -394.8891 1.413519e-10 9.3502266e-10 -5.8153855e-10 7.0571599e-11 -394.8891 0 Loop time of 1.13056 on 1 procs for 819 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.889013537 -394.889104012 -394.889104012 Force two-norm initial, final = 0.167533 1.79836e-12 Force max component initial, final = 0.159287 1.12413e-12 Final line search alpha, max atom move = 1 1.12413e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97629 | 0.97629 | 0.97629 | 0.0 | 86.35 Neigh | 0.030505 | 0.030505 | 0.030505 | 0.0 | 2.70 Comm | 0.027257 | 0.027257 | 0.027257 | 0.0 | 2.41 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.09552 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 56 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 : 1517155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517155 -394.89859 -394.89859 41.994029 -8.3605011 62.363684 71.978906 -394.89859 0 1517200 -394.89865 -394.89865 -1.0044648 0.96889371 -2.5066352 -1.475653 -394.89865 0 1517300 -394.89866 -394.89866 0.25904208 -0.26994684 -0.053196781 1.1002699 -394.89866 0 1517400 -394.89866 -394.89866 0.11360881 0.23540757 0.015525355 0.089893509 -394.89866 0 1517500 -394.89866 -394.89866 0.10355405 0.052115473 0.080015942 0.17853072 -394.89866 0 1517600 -394.89866 -394.89866 -0.0040983927 -0.011323393 0.093625638 -0.094597423 -394.89866 0 1517700 -394.89866 -394.89866 -0.00042911909 -0.0040556669 -0.017241017 0.020009327 -394.89866 0 1517800 -394.89866 -394.89866 -0.00079802195 0.0033857585 0.007929111 -0.013708935 -394.89866 0 1517821 -394.89866 -394.89866 -3.9738326e-05 0.001446498 0.00044649249 -0.0020122055 -394.89866 0 Loop time of 1.38166 on 1 procs for 666 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.898593843 -394.898658064 -394.898658064 Force two-norm initial, final = 0.117579 5.09871e-06 Force max component initial, final = 0.0865348 2.41908e-06 Final line search alpha, max atom move = 1 2.41908e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 86.56 Neigh | 0.029356 | 0.029356 | 0.029356 | 0.0 | 2.12 Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 3.17 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.1116 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 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 : 1517821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517821 -394.91866 -394.91866 20.565052 -35.81084 89.843636 7.662361 -394.91866 0 1517900 -394.9188 -394.9188 0.075208372 0.34383865 0.16457813 -0.28279167 -394.9188 0 1518000 -394.9188 -394.9188 0.04466544 0.077884014 0.021120269 0.034992036 -394.9188 0 1518100 -394.9188 -394.9188 0.045487959 0.060514493 0.024040697 0.051908686 -394.9188 0 1518200 -394.9188 -394.9188 -0.0025879372 -0.0082217983 0.010300302 -0.0098423153 -394.9188 0 1518300 -394.9188 -394.9188 0.00033556749 0.00071310272 0.0023914924 -0.0020978927 -394.9188 0 1518400 -394.9188 -394.9188 0.00010584054 0.0018486406 -0.0011816225 -0.0003494965 -394.9188 0 1518500 -394.9188 -394.9188 -0.00010158792 -0.00016615658 -0.00054315356 0.00040454639 -394.9188 0 1518600 -394.9188 -394.9188 -1.1306201e-07 5.5470604e-07 -3.7926593e-07 -5.1462612e-07 -394.9188 0 1518699 -394.9188 -394.9188 2.3078669e-08 2.7700461e-08 1.5040839e-08 2.6494708e-08 -394.9188 0 Loop time of 1.58769 on 1 procs for 878 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.918658987 -394.918796242 -394.918796242 Force two-norm initial, final = 0.122779 4.98009e-11 Force max component initial, final = 0.108017 3.33073e-11 Final line search alpha, max atom move = 1 3.33073e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4534 | 1.4534 | 1.4534 | 0.0 | 91.54 Neigh | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 0.15 Comm | 0.029811 | 0.029811 | 0.029811 | 0.0 | 1.88 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.06 Other | | 0.1009 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 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 : 1518699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518699 -394.94559 -394.94559 4.5913681 -48.317038 115.28336 -53.192221 -394.94559 0 1518700 -394.94561 -394.94561 -16.62538 -13.927363 -32.51623 -3.4325468 -394.94561 0 1518800 -394.94587 -394.94587 -2.5378792 -3.5984907 0.53638286 -4.5515297 -394.94587 0 1518900 -394.94587 -394.94587 -0.23930814 -0.33028521 0.06514424 -0.45278346 -394.94587 0 1519000 -394.94587 -394.94587 -0.5109407 -1.3158073 -0.47869694 0.26168216 -394.94587 0 1519100 -394.94587 -394.94587 0.34164077 0.32166377 0.53641351 0.16684505 -394.94587 0 1519200 -394.94587 -394.94587 0.19985595 0.28199077 0.081407346 0.23616972 -394.94587 0 1519300 -394.94587 -394.94587 0.0095206628 0.0079744311 0.0026603858 0.017927172 -394.94587 0 1519400 -394.94587 -394.94587 0.075029318 0.040693212 0.079480108 0.10491464 -394.94587 0 1519500 -394.94587 -394.94587 -5.3524018e-05 -0.00040604577 0.00059695984 -0.00035148613 -394.94587 0 1519600 -394.94587 -394.94587 -0.00047883801 -0.00048733534 -0.00057539938 -0.00037377932 -394.94587 0 1519700 -394.94587 -394.94587 -8.6272346e-08 -1.5400967e-06 -1.7602014e-05 1.8883293e-05 -394.94587 0 1519800 -394.94587 -394.94587 1.2804702e-06 1.5075294e-06 1.2157991e-06 1.118082e-06 -394.94587 0 1519851 -394.94587 -394.94587 -2.8777928e-09 -3.7935279e-09 -5.5685902e-09 7.2873978e-10 -394.94587 0 Loop time of 1.6061 on 1 procs for 1152 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.945585767 -394.94587157 -394.94587157 Force two-norm initial, final = 0.171061 1.89409e-11 Force max component initial, final = 0.138603 6.69357e-12 Final line search alpha, max atom move = 1 6.69357e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3983 | 1.3983 | 1.3983 | 0.0 | 87.06 Neigh | 0.010501 | 0.010501 | 0.010501 | 0.0 | 0.65 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 2.46 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.08 Other | | 0.1562 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23877 ave 23877 max 23877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23877 Ave neighs/atom = 205.836 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 : 1519851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519851 -394.97599 -394.97599 -24.797299 -57.801427 115.05693 -131.6474 -394.97599 0 1519900 -394.9766 -394.9766 -3.7540605 -2.157262 -3.6803749 -5.4245445 -394.9766 0 1520000 -394.97662 -394.97662 0.19208507 -0.4160098 0.57343987 0.41882514 -394.97662 0 1520100 -394.97662 -394.97662 -0.01281414 -0.24007489 0.08602955 0.11560292 -394.97662 0 1520200 -394.97662 -394.97662 -0.17700293 -0.20666624 -0.41252589 0.08818332 -394.97662 0 1520300 -394.97662 -394.97662 -0.0083871761 0.021029887 -0.024643651 -0.021547764 -394.97662 0 1520400 -394.97662 -394.97662 0.0003067104 -0.00042266304 0.00034296826 0.00099982598 -394.97662 0 1520500 -394.97662 -394.97662 -2.2837252e-05 -6.8070146e-06 -1.4382142e-05 -4.7322598e-05 -394.97662 0 1520540 -394.97662 -394.97662 2.6009846e-05 7.5762491e-05 9.0240029e-05 -8.7972982e-05 -394.97662 0 Loop time of 0.969349 on 1 procs for 689 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.975988182 -394.976622132 -394.976622132 Force two-norm initial, final = 0.231848 1.77641e-07 Force max component initial, final = 0.158272 1.08457e-07 Final line search alpha, max atom move = 1 1.08457e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80813 | 0.80813 | 0.80813 | 0.0 | 83.37 Neigh | 0.022387 | 0.022387 | 0.022387 | 0.0 | 2.31 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 3.77 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.1014 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23864 ave 23864 max 23864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23864 Ave neighs/atom = 205.724 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520540 -395.0087 -395.0087 -81.659126 -78.877269 84.089838 -250.18995 -395.0087 0 1520600 -395.01028 -395.01028 3.4401538 6.1791588 2.0820942 2.0592086 -395.01028 0 1520700 -395.01032 -395.01032 4.1330928 -1.448159 8.3274637 5.5199738 -395.01032 0 1520800 -395.01032 -395.01032 0.14057741 0.13658198 0.25139069 0.033759557 -395.01032 0 1520900 -395.01032 -395.01032 -0.032798162 0.16705482 -0.19330101 -0.072148302 -395.01032 0 1521000 -395.01032 -395.01032 0.14313521 0.045729564 0.24390235 0.13977371 -395.01032 0 1521100 -395.01032 -395.01032 0.13286412 0.040617319 0.076319145 0.2816559 -395.01032 0 1521200 -395.01032 -395.01032 0.033285378 0.060756424 -0.011795562 0.05089527 -395.01032 0 1521300 -395.01032 -395.01032 0.00074328457 0.0010205306 0.00034763838 0.00086168475 -395.01032 0 1521400 -395.01032 -395.01032 1.6131197e-06 -1.0090846e-06 4.3160657e-06 1.5323779e-06 -395.01032 0 1521500 -395.01032 -395.01032 2.8745027e-07 1.1549408e-07 -2.7709383e-07 1.0239506e-06 -395.01032 0 1521600 -395.01032 -395.01032 -2.4138132e-10 6.1805446e-09 -3.789103e-09 -3.1155856e-09 -395.01032 0 1521629 -395.01032 -395.01032 -2.226958e-09 -3.8656216e-09 -5.4663254e-09 2.651073e-09 -395.01032 0 Loop time of 1.41963 on 1 procs for 1089 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 = -395.008703988 -395.010318914 -395.010318914 Force two-norm initial, final = 0.346094 1.0165e-11 Force max component initial, final = 0.30076 6.56827e-12 Final line search alpha, max atom move = 1 6.56827e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 86.90 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 1.89 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 2.72 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.09 Other | | 0.1189 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23884 ave 23884 max 23884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23884 Ave neighs/atom = 205.897 Neighbor list builds = 44 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 : 1521629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521629 -395.04484 -395.04484 -107.93389 -57.206086 33.791044 -300.38663 -395.04484 0 1521700 -395.04662 -395.04662 24.578264 63.202165 8.2431712 2.2894564 -395.04662 0 1521800 -395.04667 -395.04667 7.6960144 10.656371 6.6982058 5.7334666 -395.04667 0 1521900 -395.04667 -395.04667 0.013490849 0.089389627 -0.060091436 0.011174356 -395.04667 0 1522000 -395.04667 -395.04667 0.0017671905 -0.055205877 0.032688017 0.027819432 -395.04667 0 1522100 -395.04667 -395.04667 -1.1556472e-07 -7.0285745e-06 1.1564966e-05 -4.8830861e-06 -395.04667 0 1522200 -395.04667 -395.04667 -2.6965173e-07 -3.7069044e-07 2.9523693e-07 -7.3350169e-07 -395.04667 0 1522300 -395.04667 -395.04667 -4.3632973e-09 8.9963866e-08 -4.4923175e-08 -5.8130583e-08 -395.04667 0 1522400 -395.04667 -395.04667 -8.1634384e-10 -1.0411447e-09 -7.2360118e-10 -6.842856e-10 -395.04667 0 1522421 -395.04667 -395.04667 -9.3361061e-10 4.717801e-09 1.8537104e-10 -7.7040039e-09 -395.04667 0 Loop time of 1.05788 on 1 procs for 792 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044842923 -395.04667436 -395.04667436 Force two-norm initial, final = 0.385731 1.08986e-11 Force max component initial, final = 0.361022 9.26052e-12 Final line search alpha, max atom move = 1 9.26052e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89558 | 0.89558 | 0.89558 | 0.0 | 84.66 Neigh | 0.04156 | 0.04156 | 0.04156 | 0.0 | 3.93 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 2.86 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.08 Other | | 0.08937 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522421 -395.07798 -395.07798 -74.116507 19.933148 -16.916845 -225.36582 -395.07798 0 1522500 -395.07887 -395.07887 -3.3173359 3.6848428 -7.7223969 -5.9144538 -395.07887 0 1522600 -395.07889 -395.07889 -0.029910053 -0.21188269 0.4063376 -0.28418506 -395.07889 0 1522700 -395.07889 -395.07889 0.00027185058 -0.013331902 0.00243173 0.011715724 -395.07889 0 1522800 -395.07889 -395.07889 -0.00017549933 -7.8451789e-05 -0.00032423437 -0.00012381184 -395.07889 0 1522900 -395.07889 -395.07889 -1.3475523e-08 5.8051689e-08 -9.767613e-09 -8.8710646e-08 -395.07889 0 1523000 -395.07889 -395.07889 2.2401452e-09 6.3717673e-09 2.056147e-09 -1.7074787e-09 -395.07889 0 1523096 -395.07889 -395.07889 -1.8900151e-09 -2.7916659e-09 -2.5480012e-09 -3.3037815e-10 -395.07889 0 Loop time of 0.884501 on 1 procs for 675 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 = -395.077979997 -395.078888264 -395.078888264 Force two-norm initial, final = 0.283815 5.65274e-12 Force max component initial, final = 0.270792 3.35342e-12 Final line search alpha, max atom move = 1 3.35342e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7593 | 0.7593 | 0.7593 | 0.0 | 85.84 Neigh | 0.025775 | 0.025775 | 0.025775 | 0.0 | 2.91 Comm | 0.02458 | 0.02458 | 0.02458 | 0.0 | 2.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.08 Other | | 0.07396 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1523096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523096 -395.10075 -395.10075 -31.91422 120.44606 -54.166606 -162.02212 -395.10075 0 1523100 -395.10095 -395.10095 141.19129 218.82365 204.04611 0.70410102 -395.10095 0 1523200 -395.10121 -395.10121 -0.38832985 0.5811439 1.2647855 -3.010919 -395.10121 0 1523300 -395.10122 -395.10122 0.23511509 0.15503119 0.25483321 0.29548086 -395.10122 0 1523400 -395.10122 -395.10122 0.0072677823 0.007798862 0.00752293 0.006481555 -395.10122 0 1523500 -395.10122 -395.10122 0.0003160383 0.001001241 -0.0012193714 0.0011662453 -395.10122 0 1523600 -395.10122 -395.10122 1.7657833e-09 2.3631155e-09 2.2963976e-09 6.3783686e-10 -395.10122 0 1523601 -395.10122 -395.10122 -7.8908345e-09 -7.6787525e-09 -7.0145667e-09 -8.9791843e-09 -395.10122 0 Loop time of 0.631077 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100746589 -395.101216894 -395.101216894 Force two-norm initial, final = 0.256641 1.81853e-11 Force max component initial, final = 0.194649 1.07889e-11 Final line search alpha, max atom move = 1 1.07889e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54288 | 0.54288 | 0.54288 | 0.0 | 86.02 Neigh | 0.016899 | 0.016899 | 0.016899 | 0.0 | 2.68 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.09 Other | | 0.05298 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 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 : 1523601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523601 -395.11171 -395.11171 25.925222 232.74797 -62.630544 -92.341755 -395.11171 0 1523700 -395.1119 -395.1119 -0.76465797 -4.7005294 2.1738306 0.23272489 -395.1119 0 1523800 -395.1119 -395.1119 0.016638572 0.10338186 -0.073964192 0.020498049 -395.1119 0 1523869 -395.1119 -395.1119 -0.027647133 -0.01037288 -0.0045537089 -0.06801481 -395.1119 0 Loop time of 0.3726 on 1 procs for 268 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111708846 -395.111900249 -395.111900249 Force two-norm initial, final = 0.311108 0.000115761 Force max component initial, final = 0.279591 8.17185e-05 Final line search alpha, max atom move = 1 8.17185e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32256 | 0.32256 | 0.32256 | 0.0 | 86.57 Neigh | 0.012313 | 0.012313 | 0.012313 | 0.0 | 3.30 Comm | 0.0096145 | 0.0096145 | 0.0096145 | 0.0 | 2.58 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.07 Other | | 0.02778 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1523869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523869 -395.11352 -395.11352 40.766069 217.62714 -58.803211 -36.525721 -395.11352 0 1523900 -395.11358 -395.11358 0.54087782 2.3655245 0.27326269 -1.0161537 -395.11358 0 1524000 -395.11358 -395.11358 -0.65859742 0.77465725 -0.94282744 -1.8076221 -395.11358 0 1524100 -395.11358 -395.11358 -0.036581821 -0.084834215 0.39952536 -0.42443661 -395.11358 0 1524200 -395.11358 -395.11358 0.36247201 0.1728429 0.60305808 0.31151506 -395.11358 0 1524300 -395.11358 -395.11358 0.00077055064 -0.00027306675 -0.0022702172 0.0048549359 -395.11358 0 1524400 -395.11358 -395.11358 0.00044100922 0.00040099699 0.00047142449 0.00045060618 -395.11358 0 1524416 -395.11358 -395.11358 0.0006602756 0.00070679809 0.00058076509 0.00069326362 -395.11358 0 Loop time of 0.78096 on 1 procs for 547 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113522768 -395.113584157 -395.113584157 Force two-norm initial, final = 0.274416 1.39687e-06 Force max component initial, final = 0.261426 8.48812e-07 Final line search alpha, max atom move = 1 8.48812e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69887 | 0.69887 | 0.69887 | 0.0 | 89.49 Neigh | 0.0046411 | 0.0046411 | 0.0046411 | 0.0 | 0.59 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 2.33 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.07 Other | | 0.0586 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24025 ave 24025 max 24025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24025 Ave neighs/atom = 207.112 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 : 1524416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524416 -395.11006 -395.11006 33.74166 137.29933 -54.426473 18.35212 -395.11006 0 1524500 -395.11014 -395.11014 -0.041763445 0.022594249 -0.31181161 0.16392702 -395.11014 0 1524600 -395.11014 -395.11014 -0.046574025 -0.16550189 0.043049478 -0.017269663 -395.11014 0 1524700 -395.11014 -395.11014 -0.0077932955 -0.05722941 0.15941304 -0.12556352 -395.11014 0 1524800 -395.11014 -395.11014 0.076353607 0.092715717 0.072055885 0.064289219 -395.11014 0 1524900 -395.11014 -395.11014 0.0016452856 -0.0026478253 0.0096722036 -0.0020885213 -395.11014 0 1525000 -395.11014 -395.11014 0.0083110419 0.010843415 0.0084707115 0.0056189991 -395.11014 0 1525063 -395.11014 -395.11014 -0.00060369681 0.001922738 -0.00069894354 -0.0030348849 -395.11014 0 Loop time of 0.761048 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110064229 -395.110137864 -395.110137864 Force two-norm initial, final = 0.18016 4.64677e-06 Force max component initial, final = 0.164939 3.64607e-06 Final line search alpha, max atom move = 1 3.64607e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66961 | 0.66961 | 0.66961 | 0.0 | 87.98 Neigh | 0.0041921 | 0.0041921 | 0.0041921 | 0.0 | 0.55 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 2.72 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06577 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 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 : 1525063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525063 -395.10266 -395.10266 20.250216 42.698183 -47.531756 65.584219 -395.10266 0 1525100 -395.10286 -395.10286 -17.314659 -15.074768 -29.017124 -7.8520841 -395.10286 0 1525200 -395.10287 -395.10287 0.64683503 0.076874481 1.2064646 0.657166 -395.10287 0 1525300 -395.10287 -395.10287 0.11008137 0.0053882755 0.20388564 0.12097019 -395.10287 0 1525400 -395.10287 -395.10287 0.077652654 0.071549448 0.20308857 -0.041680059 -395.10287 0 1525500 -395.10287 -395.10287 -1.3783329e-05 -0.00043769445 0.00011454141 0.00028180306 -395.10287 0 1525600 -395.10287 -395.10287 -6.6572583e-07 1.8615015e-06 -2.2997593e-06 -1.5589197e-06 -395.10287 0 1525700 -395.10287 -395.10287 -1.2391098e-07 -3.341836e-07 2.0179451e-07 -2.3934384e-07 -395.10287 0 1525800 -395.10287 -395.10287 3.0527936e-08 8.8763767e-09 6.5259888e-08 1.7447542e-08 -395.10287 0 1525900 -395.10287 -395.10287 5.5195392e-09 6.7913966e-09 5.9671757e-09 3.8000454e-09 -395.10287 0 1525929 -395.10287 -395.10287 6.0128337e-09 5.2587561e-09 9.879435e-09 2.9003101e-09 -395.10287 0 Loop time of 0.915853 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102655534 -395.102865738 -395.102865738 Force two-norm initial, final = 0.117899 1.49063e-11 Force max component initial, final = 0.078792 1.18706e-11 Final line search alpha, max atom move = 1 1.18706e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80193 | 0.80193 | 0.80193 | 0.0 | 87.56 Neigh | 0.015665 | 0.015665 | 0.015665 | 0.0 | 1.71 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 2.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.08 Other | | 0.07234 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23997 ave 23997 max 23997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23997 Ave neighs/atom = 206.871 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 : 1525929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525929 -395.0887 -395.0887 -7.8818609 -69.630669 -40.97698 86.962067 -395.0887 0 1526000 -395.08901 -395.08901 -0.97325989 0.80749558 -1.7868568 -1.9404185 -395.08901 0 1526100 -395.08902 -395.08902 -0.056671373 0.017794674 0.054788738 -0.24259753 -395.08902 0 1526200 -395.08902 -395.08902 -0.10613726 -0.36684636 0.16098358 -0.11254899 -395.08902 0 1526300 -395.08902 -395.08902 0.043892715 0.0045544756 0.070977278 0.056146393 -395.08902 0 1526400 -395.08902 -395.08902 0.012805915 0.027910753 0.015411239 -0.0049042457 -395.08902 0 1526500 -395.08902 -395.08902 0.0082193172 0.0061363308 0.012536393 0.0059852277 -395.08902 0 1526600 -395.08902 -395.08902 0.0010671677 0.001437775 0.00052664597 0.0012370822 -395.08902 0 1526622 -395.08902 -395.08902 0.0026989658 0.00061207965 -0.0073153294 0.014800147 -395.08902 0 Loop time of 0.735345 on 1 procs for 693 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088695854 -395.089017463 -395.089017463 Force two-norm initial, final = 0.152918 2.02981e-05 Force max component initial, final = 0.104482 1.77798e-05 Final line search alpha, max atom move = 1 1.77798e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63907 | 0.63907 | 0.63907 | 0.0 | 86.91 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 2.49 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 2.74 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.08 Other | | 0.05706 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 40 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 : 1526622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526622 -395.0636 -395.0636 -55.033981 -204.92389 -49.563346 89.385293 -395.0636 0 1526700 -395.06398 -395.06398 5.5706075 3.0097925 7.7659944 5.9360356 -395.06398 0 1526800 -395.06398 -395.06398 -0.47820682 -0.16375476 -0.23915433 -1.0317114 -395.06398 0 1526900 -395.06398 -395.06398 -0.080172446 -0.016216865 -0.014570207 -0.20973027 -395.06398 0 1527000 -395.06398 -395.06398 0.0011070092 0.00035200414 0.014578448 -0.011609424 -395.06398 0 1527100 -395.06398 -395.06398 -0.0044581473 0.0017897883 0.017006857 -0.032171087 -395.06398 0 1527200 -395.06398 -395.06398 -0.00088028838 0.00076936337 -0.00087578574 -0.0025344428 -395.06398 0 1527300 -395.06398 -395.06398 -9.6638363e-05 -9.044959e-05 -4.7474888e-05 -0.00015199061 -395.06398 0 1527400 -395.06398 -395.06398 1.0528837e-08 2.0098424e-08 1.0956517e-08 5.3156954e-10 -395.06398 0 1527500 -395.06398 -395.06398 -3.1411334e-09 -2.8863596e-09 -3.1924937e-09 -3.3445469e-09 -395.06398 0 1527600 -395.06398 -395.06398 3.2327309e-10 3.358899e-09 3.9629878e-09 -6.3520675e-09 -395.06398 0 1527641 -395.06398 -395.06398 6.5780816e-10 7.7060056e-10 8.4857189e-10 3.5425202e-10 -395.06398 0 Loop time of 1.09657 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063599534 -395.0639792 -395.0639792 Force two-norm initial, final = 0.281677 1.68452e-12 Force max component initial, final = 0.246213 1.01945e-12 Final line search alpha, max atom move = 1 1.01945e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96579 | 0.96579 | 0.96579 | 0.0 | 88.07 Neigh | 0.010946 | 0.010946 | 0.010946 | 0.0 | 1.00 Comm | 0.029811 | 0.029811 | 0.029811 | 0.0 | 2.72 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.08 Other | | 0.08887 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 1527641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527641 -395.02571 -395.02571 -37.415678 -209.25208 -59.911747 156.91679 -395.02571 0 1527700 -395.02647 -395.02647 3.538737 0.90039555 3.4488032 6.2670123 -395.02647 0 1527800 -395.02648 -395.02648 -0.097138312 1.2416757 -0.58029991 -0.95279074 -395.02648 0 1527900 -395.02648 -395.02648 -0.014767186 -0.10984733 0.028394812 0.037150957 -395.02648 0 1528000 -395.02648 -395.02648 0.19845171 -0.03336997 0.53318371 0.095541395 -395.02648 0 1528100 -395.02648 -395.02648 0.0024265844 -0.0051030758 -0.0021444828 0.014527312 -395.02648 0 1528200 -395.02648 -395.02648 0.0040110086 0.0050646262 0.0084521541 -0.0014837544 -395.02648 0 1528300 -395.02648 -395.02648 0.00011801255 0.00022113291 -3.7669123e-05 0.00017057386 -395.02648 0 1528400 -395.02648 -395.02648 5.0570971e-08 1.0171307e-06 1.218348e-06 -2.0837658e-06 -395.02648 0 1528500 -395.02648 -395.02648 -3.1736262e-08 -4.7439133e-08 -1.671026e-08 -3.1059393e-08 -395.02648 0 1528545 -395.02648 -395.02648 -8.142527e-10 -1.1294448e-09 -8.7578879e-10 -4.3752453e-10 -395.02648 0 Loop time of 1.01026 on 1 procs for 904 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025714311 -395.026484689 -395.026484689 Force two-norm initial, final = 0.333228 2.5177e-12 Force max component initial, final = 0.251401 1.35732e-12 Final line search alpha, max atom move = 1 1.35732e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87551 | 0.87551 | 0.87551 | 0.0 | 86.66 Neigh | 0.022319 | 0.022319 | 0.022319 | 0.0 | 2.21 Comm | 0.028357 | 0.028357 | 0.028357 | 0.0 | 2.81 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.08 Other | | 0.08304 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528545 -394.98029 -394.98029 55.892742 -79.714349 -54.963929 302.3565 -394.98029 0 1528600 -394.98226 -394.98226 4.9683308 5.0593106 10.59105 -0.74536771 -394.98226 0 1528700 -394.98232 -394.98232 -1.1496366 -4.8507212 2.681251 -1.2794397 -394.98232 0 1528800 -394.98232 -394.98232 -0.23867546 -0.68752612 0.25003429 -0.27853454 -394.98232 0 1528900 -394.98232 -394.98232 -0.099499821 -0.030607185 -0.10321917 -0.16467311 -394.98232 0 1528968 -394.98232 -394.98232 0.019221955 0.016266179 0.017379718 0.024019966 -394.98232 0 Loop time of 0.525508 on 1 procs for 423 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980287483 -394.982318908 -394.982318908 Force two-norm initial, final = 0.403107 4.73847e-05 Force max component initial, final = 0.363253 2.88519e-05 Final line search alpha, max atom move = 1 2.88519e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42606 | 0.42606 | 0.42606 | 0.0 | 81.08 Neigh | 0.041987 | 0.041987 | 0.041987 | 0.0 | 7.99 Comm | 0.016007 | 0.016007 | 0.016007 | 0.0 | 3.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.08 Other | | 0.04092 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528968 -394.93649 -394.93649 109.76764 0.39804735 -40.621338 369.52621 -394.93649 0 1529000 -394.93893 -394.93893 -52.594916 -18.91308 -86.188419 -52.683248 -394.93893 0 1529100 -394.93908 -394.93908 0.30892993 -0.27001511 0.65369312 0.54311176 -394.93908 0 1529200 -394.93908 -394.93908 -0.11830573 -0.14572414 -0.10266399 -0.10652906 -394.93908 0 1529300 -394.93908 -394.93908 -0.059335513 -0.034319224 -0.15050845 0.00682114 -394.93908 0 1529400 -394.93908 -394.93908 -0.00031179202 -0.001556532 0.00023419092 0.00038696502 -394.93908 0 1529500 -394.93908 -394.93908 -3.1930474e-05 -2.5850119e-05 -3.5093723e-05 -3.4847581e-05 -394.93908 0 1529600 -394.93908 -394.93908 -1.5271778e-08 3.1480026e-07 3.1303915e-07 -6.7365474e-07 -394.93908 0 1529694 -394.93908 -394.93908 -5.4175279e-09 -2.5717186e-08 -3.481038e-09 1.294564e-08 -394.93908 0 Loop time of 0.779065 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936493304 -394.939082356 -394.939082356 Force two-norm initial, final = 0.47036 3.63487e-11 Force max component initial, final = 0.444016 3.09106e-11 Final line search alpha, max atom move = 1 3.09106e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66855 | 0.66855 | 0.66855 | 0.0 | 85.81 Neigh | 0.027329 | 0.027329 | 0.027329 | 0.0 | 3.51 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 2.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.09 Other | | 0.06042 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 58 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 : 1529694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529694 -394.89579 -394.89579 94.501443 -0.82163466 -36.555111 320.88107 -394.89579 0 1529700 -394.89709 -394.89709 241.65022 218.86161 201.57344 304.5156 -394.89709 0 1529800 -394.89757 -394.89757 -1.6052939 -2.2695843 -1.04593 -1.5003674 -394.89757 0 1529900 -394.89758 -394.89758 -0.81897672 -2.0808101 -0.12796011 -0.24816001 -394.89758 0 1530000 -394.89758 -394.89758 -0.35509531 0.085057671 -0.19040649 -0.95993712 -394.89758 0 1530100 -394.89758 -394.89758 -0.005015445 -0.0084856568 0.020583044 -0.027143722 -394.89758 0 1530200 -394.89758 -394.89758 -4.0327741e-07 3.599778e-05 1.3740134e-05 -5.0947747e-05 -394.89758 0 1530300 -394.89758 -394.89758 -9.3380394e-07 -2.6592399e-06 1.8716868e-06 -2.0138587e-06 -394.89758 0 1530368 -394.89758 -394.89758 2.0016019e-07 -1.5465157e-07 2.1897724e-07 5.3615488e-07 -394.89758 0 Loop time of 0.749381 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.895789873 -394.897583392 -394.897583392 Force two-norm initial, final = 0.407154 7.34775e-10 Force max component initial, final = 0.385648 6.44293e-10 Final line search alpha, max atom move = 1 6.44293e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62806 | 0.62806 | 0.62806 | 0.0 | 83.81 Neigh | 0.041394 | 0.041394 | 0.041394 | 0.0 | 5.52 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 2.91 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05734 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530368 -394.85659 -394.85659 98.120323 14.304712 -28.042256 308.09851 -394.85659 0 1530400 -394.85799 -394.85799 -0.4972806 -6.8440651 7.8216394 -2.469416 -394.85799 0 1530500 -394.85806 -394.85806 0.17315074 0.15425038 0.16658735 0.19861448 -394.85806 0 1530600 -394.85806 -394.85806 -0.0031081604 -0.0028222346 0.0024940661 -0.0089963127 -394.85806 0 1530700 -394.85806 -394.85806 -0.0050157012 0.00079182114 -0.013501247 -0.0023376779 -394.85806 0 1530800 -394.85806 -394.85806 -0.00012935301 -0.00013951425 -6.0419514e-05 -0.00018812528 -394.85806 0 1530900 -394.85806 -394.85806 -1.4069939e-06 -3.0652858e-05 1.3125286e-05 1.3306591e-05 -394.85806 0 1531000 -394.85806 -394.85806 -2.2757486e-07 -3.0977884e-07 -2.5470892e-07 -1.1823683e-07 -394.85806 0 1531100 -394.85806 -394.85806 -1.8736807e-09 -1.9168811e-09 -2.1260696e-09 -1.5780913e-09 -394.85806 0 1531200 -394.85806 -394.85806 1.4335933e-09 -1.8680104e-09 3.960258e-09 2.2085325e-09 -394.85806 0 1531235 -394.85806 -394.85806 -3.9550637e-10 -3.9251343e-10 -4.381035e-10 -3.559022e-10 -394.85806 0 Loop time of 0.923829 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856587076 -394.858063363 -394.858063363 Force two-norm initial, final = 0.38783 1.60059e-12 Force max component initial, final = 0.370352 5.26756e-13 Final line search alpha, max atom move = 1 5.26756e-13 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8013 | 0.8013 | 0.8013 | 0.0 | 86.74 Neigh | 0.021116 | 0.021116 | 0.021116 | 0.0 | 2.29 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.07422 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 46 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 : 1531235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531235 -394.82105 -394.82105 110.76906 48.099143 -16.551746 300.75979 -394.82105 0 1531300 -394.8223 -394.8223 -2.9280344 -3.4240648 -2.2290499 -3.1309886 -394.8223 0 1531400 -394.82233 -394.82233 1.2247223 -0.31249159 2.9376062 1.0490523 -394.82233 0 1531500 -394.82233 -394.82233 0.0079609154 -0.019476761 0.013957749 0.029401758 -394.82233 0 1531600 -394.82233 -394.82233 0.00017627343 -0.0024147531 0.002989742 -4.6168651e-05 -394.82233 0 1531700 -394.82233 -394.82233 -4.9470002e-07 1.8466218e-07 -7.9712332e-07 -8.7163892e-07 -394.82233 0 1531800 -394.82233 -394.82233 1.095858e-09 -5.8634013e-08 4.9004553e-08 1.2917034e-08 -394.82233 0 1531900 -394.82233 -394.82233 -3.9803916e-08 -4.8945213e-08 -8.3692536e-09 -6.2097283e-08 -394.82233 0 1532000 -394.82233 -394.82233 -4.549844e-10 -1.5291256e-09 -7.3285168e-10 8.9702409e-10 -394.82233 0 1532022 -394.82233 -394.82233 -4.0716661e-09 -3.4631715e-09 2.1861752e-10 -8.9704444e-09 -394.82233 0 Loop time of 0.8865 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.821047483 -394.82232663 -394.82232663 Force two-norm initial, final = 0.379491 1.18107e-11 Force max component initial, final = 0.361596 1.07842e-11 Final line search alpha, max atom move = 1 1.07842e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75239 | 0.75239 | 0.75239 | 0.0 | 84.87 Neigh | 0.036468 | 0.036468 | 0.036468 | 0.0 | 4.11 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 2.87 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.08 Other | | 0.07128 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 80 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 : 1532022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532022 -394.79155 -394.79155 117.66652 79.918582 -5.8177561 278.89874 -394.79155 0 1532100 -394.79252 -394.79252 -5.5495867 -11.362339 -3.0304812 -2.2559404 -394.79252 0 1532200 -394.79256 -394.79256 0.53742708 0.69623267 0.37550927 0.54053931 -394.79256 0 1532300 -394.79256 -394.79256 0.15632979 -0.029846304 0.27471384 0.22412182 -394.79256 0 1532400 -394.79256 -394.79256 0.02051266 -0.078163561 0.036842053 0.10285949 -394.79256 0 1532500 -394.79256 -394.79256 0.0029908981 -0.0035319125 -0.0045987842 0.017103391 -394.79256 0 1532600 -394.79256 -394.79256 0.032418084 0.019032639 0.030370363 0.047851251 -394.79256 0 1532661 -394.79256 -394.79256 -0.0061942632 -0.0036273272 0.011525517 -0.026480979 -394.79256 0 Loop time of 0.768417 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.791545536 -394.792557822 -394.792557822 Force two-norm initial, final = 0.358634 3.70765e-05 Force max component initial, final = 0.33538 3.18427e-05 Final line search alpha, max atom move = 1 3.18427e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64278 | 0.64278 | 0.64278 | 0.0 | 83.65 Neigh | 0.037676 | 0.037676 | 0.037676 | 0.0 | 4.90 Comm | 0.023053 | 0.023053 | 0.023053 | 0.0 | 3.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.09 Other | | 0.06412 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 62 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 : 1532661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532661 -394.77008 -394.77008 113.46952 96.08654 2.4010771 241.92095 -394.77008 0 1532700 -394.7707 -394.7707 3.2213528 -4.9305516 -4.6974033 19.292013 -394.7707 0 1532800 -394.77074 -394.77074 3.0030371 1.9296264 2.9936322 4.0858526 -394.77074 0 1532900 -394.77074 -394.77074 -0.023510477 0.071358155 0.023250067 -0.16513965 -394.77074 0 1533000 -394.77074 -394.77074 -0.081004126 -0.056628925 -0.11064532 -0.07573813 -394.77074 0 1533100 -394.77074 -394.77074 0.0066721637 -0.041202634 0.055028488 0.0061906376 -394.77074 0 1533200 -394.77074 -394.77074 2.0063522e-05 -0.00013976712 0.00016310676 3.6850925e-05 -394.77074 0 1533300 -394.77074 -394.77074 4.1610392e-08 1.2554649e-06 -1.3045847e-06 1.7395096e-07 -394.77074 0 1533400 -394.77074 -394.77074 -3.4992348e-09 -3.4736407e-08 -2.7001458e-08 5.1240161e-08 -394.77074 0 1533447 -394.77074 -394.77074 -5.2127439e-09 -6.7595732e-09 -4.7180545e-09 -4.1606041e-09 -394.77074 0 Loop time of 0.837305 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770075948 -394.770743729 -394.770743729 Force two-norm initial, final = 0.319258 1.13339e-11 Force max component initial, final = 0.290975 8.13112e-12 Final line search alpha, max atom move = 1 8.13112e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7168 | 0.7168 | 0.7168 | 0.0 | 85.61 Neigh | 0.028705 | 0.028705 | 0.028705 | 0.0 | 3.43 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 2.86 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.09 Other | | 0.06694 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533447 -394.75778 -394.75778 87.241146 76.953129 4.1143984 180.65591 -394.75778 0 1533500 -394.75806 -394.75806 3.5357288 27.942905 -8.0044264 -9.3312926 -394.75806 0 1533600 -394.75807 -394.75807 0.032134223 -0.23204788 0.13564659 0.19280395 -394.75807 0 1533700 -394.75807 -394.75807 -0.035528543 -0.081838471 0.015534209 -0.040281366 -394.75807 0 1533800 -394.75807 -394.75807 0.0046264627 -0.050625475 0.13806997 -0.073565108 -394.75807 0 1533900 -394.75807 -394.75807 0.0010176627 -0.0015463809 0.0010886136 0.0035107555 -394.75807 0 1534000 -394.75807 -394.75807 -2.6437266e-06 -2.3742028e-05 7.8491269e-06 7.9617213e-06 -394.75807 0 1534100 -394.75807 -394.75807 -4.3005332e-08 2.0589342e-06 -1.3273043e-06 -8.606459e-07 -394.75807 0 1534200 -394.75807 -394.75807 5.4458718e-08 1.6460285e-08 8.6881469e-08 6.0034399e-08 -394.75807 0 1534300 -394.75807 -394.75807 -3.1398764e-09 -5.8945863e-09 -4.0609491e-09 5.3590615e-10 -394.75807 0 1534308 -394.75807 -394.75807 -2.6112011e-09 -2.4463445e-09 -2.935868e-09 -2.4513909e-09 -394.75807 0 Loop time of 0.910062 on 1 procs for 861 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.757777733 -394.758071189 -394.758071189 Force two-norm initial, final = 0.239065 5.67372e-12 Force max component initial, final = 0.21733 3.53267e-12 Final line search alpha, max atom move = 1 3.53267e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 86.18 Neigh | 0.026734 | 0.026734 | 0.026734 | 0.0 | 2.94 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.09 Other | | 0.07244 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 58 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 : 1534308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534308 -394.75464 -394.75464 41.236917 26.424269 3.4022267 93.884256 -394.75464 0 1534400 -394.75469 -394.75469 -0.49743927 -1.274549 0.22401295 -0.44178179 -394.75469 0 1534500 -394.75469 -394.75469 -0.8779799 -1.6339126 -0.26556178 -0.73446527 -394.75469 0 1534600 -394.75469 -394.75469 -0.95062231 -0.33684643 -1.7969461 -0.71807445 -394.75469 0 1534700 -394.75469 -394.75469 -0.027923061 0.001611156 -0.01854785 -0.066832489 -394.75469 0 1534800 -394.75469 -394.75469 -0.032796897 0.046671133 -0.024172496 -0.12088933 -394.75469 0 1534900 -394.75469 -394.75469 -0.088011433 -0.1637692 -0.043911744 -0.056353357 -394.75469 0 1535000 -394.75469 -394.75469 -0.022344204 -0.042702362 -0.060923458 0.036593209 -394.75469 0 1535100 -394.75469 -394.75469 0.0001369447 -0.00037099679 -0.0010616637 0.0018434945 -394.75469 0 1535200 -394.75469 -394.75469 2.2290078e-08 -6.0710629e-07 2.5721121e-07 4.1676532e-07 -394.75469 0 1535300 -394.75469 -394.75469 1.466905e-09 3.7906551e-11 1.1722762e-09 3.1905322e-09 -394.75469 0 1535400 -394.75469 -394.75469 1.4938712e-09 -8.1767229e-10 1.8107123e-09 3.4885736e-09 -394.75469 0 1535500 -394.75469 -394.75469 7.8668467e-11 2.6989671e-10 -9.2605197e-12 -2.4630789e-11 -394.75469 0 1535505 -394.75469 -394.75469 -1.3427901e-09 -9.1301582e-10 -1.7085216e-09 -1.4068329e-09 -394.75469 0 Loop time of 1.31725 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754635971 -394.754690257 -394.754690257 Force two-norm initial, final = 0.118188 3.05491e-12 Force max component initial, final = 0.11296 2.05587e-12 Final line search alpha, max atom move = 1 2.05587e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 87.73 Neigh | 0.01193 | 0.01193 | 0.01193 | 0.0 | 0.91 Comm | 0.036605 | 0.036605 | 0.036605 | 0.0 | 2.78 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.09 Other | | 0.1116 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535505 -394.76032 -394.76032 -7.9612698 -28.629504 5.4287226 -0.68302825 -394.76032 0 1535600 -394.76041 -394.76041 -0.0019899633 0.45551929 -0.80417467 0.34268549 -394.76041 0 1535700 -394.76041 -394.76041 0.37963632 0.54663527 0.34832792 0.24394576 -394.76041 0 1535800 -394.76041 -394.76041 -0.034335845 -0.062314925 0.048218188 -0.088910797 -394.76041 0 1535900 -394.76041 -394.76041 0.022115299 0.046785418 0.0078336117 0.011726867 -394.76041 0 1536000 -394.76041 -394.76041 0.00036743636 0.0067212986 -0.0088060972 0.0031871076 -394.76041 0 1536020 -394.76041 -394.76041 -0.004320964 -0.0014918214 -0.0031806278 -0.0082904427 -394.76041 0 Loop time of 0.583091 on 1 procs for 515 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760317788 -394.760406061 -394.760406061 Force two-norm initial, final = 0.0463001 1.42756e-05 Force max component initial, final = 0.0344486 9.97509e-06 Final line search alpha, max atom move = 1 9.97509e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50952 | 0.50952 | 0.50952 | 0.0 | 87.38 Neigh | 0.0073557 | 0.0073557 | 0.0073557 | 0.0 | 1.26 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.76 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.08 Other | | 0.04955 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1536020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536020 -394.77466 -394.77466 -42.259392 -57.636902 14.810097 -83.951371 -394.77466 0 1536100 -394.77501 -394.77501 -0.33572285 -0.33667121 -0.65252617 -0.017971171 -394.77501 0 1536200 -394.77501 -394.77501 0.7623474 1.0346951 0.14505033 1.1072968 -394.77501 0 1536300 -394.77501 -394.77501 -0.01258881 -0.017171555 -0.011437572 -0.0091573048 -394.77501 0 1536400 -394.77501 -394.77501 7.7418321e-06 -6.2208734e-05 5.0797562e-05 3.4636669e-05 -394.77501 0 1536500 -394.77501 -394.77501 -4.2393238e-09 -2.7790438e-09 -1.1425497e-08 1.4865694e-09 -394.77501 0 1536600 -394.77501 -394.77501 4.437006e-09 -3.1914213e-09 1.2373025e-08 4.1294141e-09 -394.77501 0 1536617 -394.77501 -394.77501 -7.1160649e-09 -1.0142568e-08 -1.024404e-08 -9.6158677e-10 -394.77501 0 Loop time of 0.625117 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.774660573 -394.775013426 -394.775013426 Force two-norm initial, final = 0.135229 1.76829e-11 Force max component initial, final = 0.101011 1.23238e-11 Final line search alpha, max atom move = 1 1.23238e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54004 | 0.54004 | 0.54004 | 0.0 | 86.39 Neigh | 0.016343 | 0.016343 | 0.016343 | 0.0 | 2.61 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 2.85 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.08 Other | | 0.05029 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 1536617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536617 -394.79733 -394.79733 -58.721755 -54.412849 29.726642 -151.47906 -394.79733 0 1536700 -394.79803 -394.79803 -3.1478498 -4.5746513 -9.010268 4.1413699 -394.79803 0 1536800 -394.79803 -394.79803 -0.22646835 -1.0928785 -0.53455166 0.94802517 -394.79803 0 1536900 -394.79803 -394.79803 0.57366425 0.69316211 -0.1045868 1.1324174 -394.79803 0 1537000 -394.79803 -394.79803 -0.18923418 -0.55158587 -0.22972106 0.21360439 -394.79803 0 1537100 -394.79803 -394.79803 -0.033161607 0.0089923023 -0.082642747 -0.025834378 -394.79803 0 1537200 -394.79803 -394.79803 -0.021102214 0.055966439 -0.054026586 -0.065246496 -394.79803 0 1537234 -394.79803 -394.79803 -0.019741785 -0.043368819 -0.0017903228 -0.014066214 -394.79803 0 Loop time of 0.673714 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.79732753 -394.798033071 -394.798033071 Force two-norm initial, final = 0.210056 7.4852e-05 Force max component initial, final = 0.182242 5.21722e-05 Final line search alpha, max atom move = 1 5.21722e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5736 | 0.5736 | 0.5736 | 0.0 | 85.14 Neigh | 0.025313 | 0.025313 | 0.025313 | 0.0 | 3.76 Comm | 0.019509 | 0.019509 | 0.019509 | 0.0 | 2.90 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05455 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 1537234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537234 -394.82765 -394.82765 -65.424423 -33.033036 43.103217 -206.34345 -394.82765 0 1537300 -394.82869 -394.82869 -1.5205897 10.852845 -8.1704014 -7.244213 -394.82869 0 1537400 -394.82871 -394.82871 -0.23356317 0.10126461 -0.47051995 -0.33143418 -394.82871 0 1537500 -394.82871 -394.82871 -0.042119245 0.074122012 -0.062023347 -0.1384564 -394.82871 0 1537600 -394.82871 -394.82871 -0.025221266 -0.02564838 0.01133731 -0.061352729 -394.82871 0 1537700 -394.82871 -394.82871 -0.00050185862 0.0071677324 -0.00023354111 -0.0084397671 -394.82871 0 1537800 -394.82871 -394.82871 -0.00012548959 -4.7291332e-05 -0.00018606874 -0.00014310869 -394.82871 0 1537900 -394.82871 -394.82871 -8.9465732e-06 -9.381622e-06 -9.8216594e-06 -7.6364383e-06 -394.82871 0 1538000 -394.82871 -394.82871 1.755017e-09 -1.1474974e-07 5.6775541e-08 6.3239247e-08 -394.82871 0 1538100 -394.82871 -394.82871 1.4855166e-09 1.5128625e-09 2.7387023e-09 2.049851e-10 -394.82871 0 1538200 -394.82871 -394.82871 5.5836727e-10 1.7058008e-09 -2.323895e-09 2.293196e-09 -394.82871 0 1538224 -394.82871 -394.82871 1.1839827e-09 3.3721728e-09 -5.7761603e-10 7.5739122e-10 -394.82871 0 Loop time of 1.03743 on 1 procs for 990 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827648881 -394.828707587 -394.828707587 Force two-norm initial, final = 0.270934 4.47114e-12 Force max component initial, final = 0.248211 4.05582e-12 Final line search alpha, max atom move = 1 4.05582e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8946 | 0.8946 | 0.8946 | 0.0 | 86.23 Neigh | 0.027984 | 0.027984 | 0.027984 | 0.0 | 2.70 Comm | 0.029688 | 0.029688 | 0.029688 | 0.0 | 2.86 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.08 Other | | 0.0841 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 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 : 1538224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538224 -394.86477 -394.86477 -74.069507 -14.592061 49.668677 -257.28514 -394.86477 0 1538300 -394.86619 -394.86619 -4.2889104 -3.4831519 -2.0491197 -7.3344595 -394.86619 0 1538400 -394.86622 -394.86622 -0.00031734141 0.12539897 -0.080863755 -0.045487243 -394.86622 0 1538500 -394.86622 -394.86622 -0.010417366 0.0051761351 0.012124228 -0.04855246 -394.86622 0 1538600 -394.86622 -394.86622 8.219976e-06 6.1714752e-05 -1.6463097e-05 -2.0591726e-05 -394.86622 0 1538700 -394.86622 -394.86622 -1.9678226e-07 1.3035788e-06 -1.2874866e-06 -6.0643894e-07 -394.86622 0 1538800 -394.86622 -394.86622 -2.5388478e-08 -1.5434124e-08 -4.3174658e-08 -1.7556653e-08 -394.86622 0 1538853 -394.86622 -394.86622 1.9447381e-09 1.6607011e-09 1.7021165e-09 2.4713967e-09 -394.86622 0 Loop time of 0.637304 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.864771429 -394.866223442 -394.866223442 Force two-norm initial, final = 0.330654 4.5078e-12 Force max component initial, final = 0.309435 2.97267e-12 Final line search alpha, max atom move = 1 2.97267e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54957 | 0.54957 | 0.54957 | 0.0 | 86.23 Neigh | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.93 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.08 Other | | 0.05023 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24076 ave 24076 max 24076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24076 Ave neighs/atom = 207.552 Neighbor list builds = 42 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 : 1538853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538853 -394.90812 -394.90812 -95.040647 -12.549079 47.453705 -320.02657 -394.90812 0 1538900 -394.91011 -394.91011 28.089823 25.357228 6.9281918 51.984048 -394.91011 0 1539000 -394.91024 -394.91024 5.58863 11.507459 9.591123 -4.3326925 -394.91024 0 1539100 -394.91024 -394.91024 -0.0026090709 -0.038696793 -0.13432749 0.16519707 -394.91024 0 1539200 -394.91024 -394.91024 0.43202892 0.48959146 0.43324534 0.37324995 -394.91024 0 1539300 -394.91024 -394.91024 0.05848037 0.11417601 0.012147124 0.049117971 -394.91024 0 1539302 -394.91024 -394.91024 -0.00027494046 0.0031376395 0.0058101716 -0.0097726325 -394.91024 0 Loop time of 0.504254 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90812488 -394.910241286 -394.910241286 Force two-norm initial, final = 0.405685 2.11469e-05 Force max component initial, final = 0.384816 1.17528e-05 Final line search alpha, max atom move = 1 1.17528e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40395 | 0.40395 | 0.40395 | 0.0 | 80.11 Neigh | 0.046192 | 0.046192 | 0.046192 | 0.0 | 9.16 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 3.14 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.08 Other | | 0.03775 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23880 ave 23880 max 23880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23880 Ave neighs/atom = 205.862 Neighbor list builds = 94 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 : 1539302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539302 -394.95875 -394.95875 -124.20103 -6.2643716 40.823795 -407.16251 -394.95875 0 1539400 -394.96202 -394.96202 -2.0064004 -12.595686 -4.7939812 11.370466 -394.96202 0 1539500 -394.96203 -394.96203 0.52071 0.58718618 0.65780262 0.31714121 -394.96203 0 1539600 -394.96203 -394.96203 0.76922869 1.1871759 0.53293206 0.58757806 -394.96203 0 1539700 -394.96203 -394.96203 0.11423538 0.067618471 0.13374674 0.14134093 -394.96203 0 1539800 -394.96203 -394.96203 0.022363391 -0.013940131 0.013799118 0.067231185 -394.96203 0 1539900 -394.96203 -394.96203 -0.0019260438 0.0055764529 0.003030697 -0.014385281 -394.96203 0 1540000 -394.96203 -394.96203 -0.0015846838 -0.0023959209 -0.0030597199 0.00070158946 -394.96203 0 1540100 -394.96203 -394.96203 3.5310248e-05 -0.00014862413 -8.1455678e-05 0.00033601056 -394.96203 0 1540200 -394.96203 -394.96203 -5.2197646e-09 -2.2808069e-08 -2.2685314e-08 2.983409e-08 -394.96203 0 1540233 -394.96203 -394.96203 7.6826647e-09 8.028687e-09 -9.3802569e-10 1.5957333e-08 -394.96203 0 Loop time of 1.11021 on 1 procs for 931 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.958747449 -394.962033255 -394.962033255 Force two-norm initial, final = 0.511079 5.3036e-11 Force max component initial, final = 0.489465 1.91867e-11 Final line search alpha, max atom move = 1 1.91867e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94546 | 0.94546 | 0.94546 | 0.0 | 85.16 Neigh | 0.037972 | 0.037972 | 0.037972 | 0.0 | 3.42 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 2.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.08 Other | | 0.09432 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23866 ave 23866 max 23866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23866 Ave neighs/atom = 205.741 Neighbor list builds = 84 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 : 1540233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540233 -395.01655 -395.01655 -72.900848 95.932335 48.032735 -362.66761 -395.01655 0 1540300 -395.01873 -395.01873 -5.9403173 -6.1318737 -5.0117462 -6.6773319 -395.01873 0 1540400 -395.01881 -395.01881 -0.31612452 1.6266855 -0.012763971 -2.5622951 -395.01881 0 1540500 -395.01881 -395.01881 -0.0987187 -1.3020582 0.25726672 0.74863535 -395.01881 0 1540600 -395.01881 -395.01881 0.066068519 -0.40619816 0.60562825 -0.0012245408 -395.01881 0 1540700 -395.01881 -395.01881 0.0022101558 0.0045201456 0.0019314214 0.0001789004 -395.01881 0 1540800 -395.01881 -395.01881 5.2416938e-06 1.8059185e-05 -3.109171e-06 7.7506698e-07 -395.01881 0 1540900 -395.01881 -395.01881 1.0983964e-07 -1.2137602e-06 2.2211623e-06 -6.7788318e-07 -395.01881 0 1541000 -395.01881 -395.01881 -2.2456027e-08 1.4091674e-08 -7.992342e-08 -1.5363344e-09 -395.01881 0 1541100 -395.01881 -395.01881 -8.8396147e-09 -4.0578976e-09 -1.1804685e-08 -1.0656261e-08 -395.01881 0 1541146 -395.01881 -395.01881 1.201194e-08 3.77429e-09 1.3327735e-08 1.8933794e-08 -395.01881 0 Loop time of 1.17985 on 1 procs for 913 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016550005 -395.018809289 -395.018809289 Force two-norm initial, final = 0.470554 2.8787e-11 Force max component initial, final = 0.435831 2.27599e-11 Final line search alpha, max atom move = 1 2.27599e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97864 | 0.97864 | 0.97864 | 0.0 | 82.95 Neigh | 0.047931 | 0.047931 | 0.047931 | 0.0 | 4.06 Comm | 0.031312 | 0.031312 | 0.031312 | 0.0 | 2.65 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.1209 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23878 ave 23878 max 23878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23878 Ave neighs/atom = 205.845 Neighbor list builds = 77 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 : 1541146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541146 -395.06957 -395.06957 14.081821 223.62945 49.655191 -231.03918 -395.06957 0 1541200 -395.07045 -395.07045 -13.642686 -17.096255 6.9294081 -30.76121 -395.07045 0 1541300 -395.07047 -395.07047 0.18355408 0.32131625 0.18318713 0.046158864 -395.07047 0 1541400 -395.07047 -395.07047 0.32765827 0.0096224376 0.35674447 0.61660792 -395.07047 0 1541500 -395.07047 -395.07047 -0.75420744 -1.1356625 -0.70116642 -0.42579335 -395.07047 0 1541600 -395.07047 -395.07047 -0.012957211 -0.014393013 -0.011341588 -0.013137032 -395.07047 0 1541700 -395.07047 -395.07047 -0.00018550046 0.00058937268 -0.00082604261 -0.00031983145 -395.07047 0 1541703 -395.07047 -395.07047 0.00057645791 0.00061032944 0.00056069871 0.00055834557 -395.07047 0 Loop time of 0.75118 on 1 procs for 557 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.06957477 -395.070469969 -395.070469969 Force two-norm initial, final = 0.39836 1.50706e-06 Force max component initial, final = 0.277597 7.33045e-07 Final line search alpha, max atom move = 1 7.33045e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6346 | 0.6346 | 0.6346 | 0.0 | 84.48 Neigh | 0.018432 | 0.018432 | 0.018432 | 0.0 | 2.45 Comm | 0.033274 | 0.033274 | 0.033274 | 0.0 | 4.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.06418 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 38 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 : 1541703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541703 -395.11151 -395.11151 4.8897354 167.35159 38.114979 -190.79736 -395.11151 0 1541800 -395.11212 -395.11212 -3.1413576 8.0574067 -7.2246114 -10.256868 -395.11212 0 1541900 -395.11213 -395.11213 -0.37646609 -0.44886908 -0.34533533 -0.33519386 -395.11213 0 1542000 -395.11213 -395.11213 0.0014080639 0.0059097279 -0.0028031663 0.0011176301 -395.11213 0 1542100 -395.11213 -395.11213 -0.00051254897 -0.00036972253 -0.00067461559 -0.0004933088 -395.11213 0 1542200 -395.11213 -395.11213 4.6959875e-08 5.3454948e-08 5.3751405e-08 3.3673272e-08 -395.11213 0 1542300 -395.11213 -395.11213 -1.4765528e-09 -1.8580591e-09 -7.8575915e-11 -2.4930234e-09 -395.11213 0 1542333 -395.11213 -395.11213 7.7591192e-10 2.9132679e-09 1.0026416e-09 -1.5881737e-09 -395.11213 0 Loop time of 0.766838 on 1 procs for 630 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111508336 -395.112128407 -395.112128407 Force two-norm initial, final = 0.314452 4.63711e-12 Force max component initial, final = 0.22924 3.49917e-12 Final line search alpha, max atom move = 1 3.49917e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64784 | 0.64784 | 0.64784 | 0.0 | 84.48 Neigh | 0.032963 | 0.032963 | 0.032963 | 0.0 | 4.30 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.81 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.08 Other | | 0.06374 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542333 -395.1451 -395.1451 -33.49546 45.025278 35.034456 -180.54612 -395.1451 0 1542400 -395.14562 -395.14562 9.0840059 16.824846 3.2406734 7.1864981 -395.14562 0 1542500 -395.14564 -395.14564 -0.11493256 0.011635197 -0.17350039 -0.18293248 -395.14564 0 1542600 -395.14564 -395.14564 0.021856295 -0.10861852 0.014792447 0.15939496 -395.14564 0 1542621 -395.14564 -395.14564 -0.00085595845 0.0010783893 -0.0037168563 7.05917e-05 -395.14564 0 Loop time of 0.335648 on 1 procs for 288 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 = -395.145095039 -395.14564327 -395.14564327 Force two-norm initial, final = 0.234351 1.02783e-05 Force max component initial, final = 0.216914 4.46492e-06 Final line search alpha, max atom move = 1 4.46492e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27668 | 0.27668 | 0.27668 | 0.0 | 82.43 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 6.23 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 3.05 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.08 Other | | 0.02746 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 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 : 1542621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542621 -395.17369 -395.17369 -55.035814 -55.557498 39.529237 -149.07918 -395.17369 0 1542700 -395.17402 -395.17402 0.82472951 0.45003283 0.19597202 1.8281837 -395.17402 0 1542800 -395.17403 -395.17403 0.24403135 -0.23126876 -0.33595434 1.2993172 -395.17403 0 1542900 -395.17403 -395.17403 0.071529434 -0.064042284 0.19714165 0.081488934 -395.17403 0 1543000 -395.17403 -395.17403 0.0028346903 0.0048072471 0.0068054728 -0.0031086489 -395.17403 0 1543081 -395.17403 -395.17403 -0.0046174652 0.003041492 0.012624142 -0.029518029 -395.17403 0 Loop time of 0.558143 on 1 procs for 460 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 = -395.173691927 -395.174030952 -395.174030952 Force two-norm initial, final = 0.201527 3.90547e-05 Force max component initial, final = 0.179091 3.54626e-05 Final line search alpha, max atom move = 1 3.54626e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46366 | 0.46366 | 0.46366 | 0.0 | 83.07 Neigh | 0.031542 | 0.031542 | 0.031542 | 0.0 | 5.65 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.95 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.09 Other | | 0.04584 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24024 ave 24024 max 24024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24024 Ave neighs/atom = 207.103 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543081 -395.19674 -395.19674 -64.432042 -145.00181 43.880927 -92.175243 -395.19674 0 1543100 -395.19683 -395.19683 -0.61438252 1.5375362 -4.6502611 1.2695773 -395.19683 0 1543200 -395.19685 -395.19685 0.43134366 0.37930804 0.47568724 0.43903569 -395.19685 0 1543300 -395.19685 -395.19685 0.231076 0.10786236 0.24939688 0.33596877 -395.19685 0 1543400 -395.19685 -395.19685 -0.00097177258 -0.0018474634 -0.00095718386 -0.00011067049 -395.19685 0 1543500 -395.19685 -395.19685 -1.7265475e-06 -1.7445616e-06 -1.7638761e-06 -1.6712047e-06 -395.19685 0 1543589 -395.19685 -395.19685 8.9848319e-09 5.2869281e-09 -1.7009095e-09 2.3368477e-08 -395.19685 0 Loop time of 0.71243 on 1 procs for 508 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196740747 -395.196846416 -395.196846416 Force two-norm initial, final = 0.213988 3.22211e-11 Force max component initial, final = 0.174173 2.80689e-11 Final line search alpha, max atom move = 1 2.80689e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61549 | 0.61549 | 0.61549 | 0.0 | 86.39 Neigh | 0.015347 | 0.015347 | 0.015347 | 0.0 | 2.15 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 2.44 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.07 Other | | 0.06363 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 1543589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543589 -395.20999 -395.20999 -59.604213 -208.78949 50.924661 -20.947812 -395.20999 0 1543600 -395.21005 -395.21005 0.72482928 0.80907936 -0.73351788 2.0989264 -395.21005 0 1543700 -395.21005 -395.21005 0.35881604 0.16028577 0.64930193 0.26686041 -395.21005 0 1543800 -395.21005 -395.21005 0.14821583 0.018723993 0.22994247 0.19598101 -395.21005 0 1543900 -395.21005 -395.21005 0.26927669 0.40097267 -0.03367808 0.44053548 -395.21005 0 1544000 -395.21005 -395.21005 -0.080863334 -0.013835803 -0.12013281 -0.10862139 -395.21005 0 1544100 -395.21005 -395.21005 -0.0131752 -0.01446763 -0.023568075 -0.0014898939 -395.21005 0 1544200 -395.21005 -395.21005 -0.0002932253 -9.0704899e-05 -0.00032019756 -0.00046877343 -395.21005 0 1544300 -395.21005 -395.21005 -2.0512484e-06 -1.1326606e-05 6.6055728e-06 -1.4327124e-06 -395.21005 0 1544400 -395.21005 -395.21005 1.2677968e-07 1.5230189e-07 9.7327145e-08 1.3071001e-07 -395.21005 0 1544436 -395.21005 -395.21005 -7.3467019e-09 -2.2378869e-08 -6.4469343e-09 6.7856979e-09 -395.21005 0 Loop time of 0.915536 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209994018 -395.210053169 -395.210053169 Force two-norm initial, final = 0.259762 3.18446e-11 Force max component initial, final = 0.250769 2.68839e-11 Final line search alpha, max atom move = 1 2.68839e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80652 | 0.80652 | 0.80652 | 0.0 | 88.09 Neigh | 0.0034838 | 0.0034838 | 0.0034838 | 0.0 | 0.38 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.80 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.09 Other | | 0.07893 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 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 : 1544436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544436 -395.20817 -395.20817 -19.211525 -180.55364 57.718689 65.200381 -395.20817 0 1544500 -395.20838 -395.20838 -0.38892731 -0.40323476 -0.3682583 -0.39528887 -395.20838 0 1544600 -395.20838 -395.20838 -1.5046516 -0.90997446 -2.1032378 -1.5007425 -395.20838 0 1544700 -395.20838 -395.20838 -0.0055700643 -0.021580532 -0.0053912014 0.010261541 -395.20838 0 1544800 -395.20838 -395.20838 -3.1361302e-05 0.00024037179 -0.00025816651 -7.6289186e-05 -395.20838 0 1544900 -395.20838 -395.20838 -1.0890235e-09 -1.6842198e-09 -7.0189354e-09 5.4360846e-09 -395.20838 0 1545000 -395.20838 -395.20838 -8.8512121e-09 -1.0932633e-08 -1.1826197e-08 -3.794806e-09 -395.20838 0 1545100 -395.20838 -395.20838 3.1866021e-10 7.0438834e-11 -8.4759231e-10 1.7331341e-09 -395.20838 0 1545155 -395.20838 -395.20838 8.161092e-11 1.0091213e-10 -6.5244521e-10 7.9636584e-10 -395.20838 0 Loop time of 0.871286 on 1 procs for 719 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.208170113 -395.208384653 -395.208384653 Force two-norm initial, final = 0.24466 1.42979e-12 Force max component initial, final = 0.21684 9.56299e-13 Final line search alpha, max atom move = 1 9.56299e-13 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77869 | 0.77869 | 0.77869 | 0.0 | 89.37 Neigh | 0.0061774 | 0.0061774 | 0.0061774 | 0.0 | 0.71 Comm | 0.021195 | 0.021195 | 0.021195 | 0.0 | 2.43 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.05 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.08 Other | | 0.06412 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545155 -395.18925 -395.18925 37.902391 -75.3643 39.219423 149.85205 -395.18925 0 1545200 -395.18973 -395.18973 -0.068445387 -2.6679131 -0.96445482 3.4270317 -395.18973 0 1545300 -395.18974 -395.18974 -0.022048652 -1.1266159 0.19748112 0.86298886 -395.18974 0 1545400 -395.18974 -395.18974 0.11512985 0.15753963 0.12831349 0.059536439 -395.18974 0 1545500 -395.18974 -395.18974 0.0091752298 0.0031737026 0.027886205 -0.0035342181 -395.18974 0 1545600 -395.18974 -395.18974 -3.5250108e-05 -0.00030524536 -0.00016398312 0.00036347816 -395.18974 0 1545700 -395.18974 -395.18974 2.2189724e-07 1.9019766e-06 3.0483844e-06 -4.2846693e-06 -395.18974 0 1545800 -395.18974 -395.18974 -5.2572095e-08 -5.8596709e-08 -4.7498061e-08 -5.1621515e-08 -395.18974 0 1545900 -395.18974 -395.18974 2.9405848e-09 -1.556235e-09 2.2707977e-09 8.1071916e-09 -395.18974 0 1545951 -395.18974 -395.18974 -3.8869161e-10 -2.7249232e-10 7.6694469e-11 -9.7027698e-10 -395.18974 0 Loop time of 1.30112 on 1 procs for 796 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189251163 -395.189735219 -395.189735219 Force two-norm initial, final = 0.218147 1.93282e-12 Force max component initial, final = 0.179965 1.16515e-12 Final line search alpha, max atom move = 1 1.16515e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 85.88 Neigh | 0.0152 | 0.0152 | 0.0152 | 0.0 | 1.17 Comm | 0.043288 | 0.043288 | 0.043288 | 0.0 | 3.33 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.1242 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545951 -395.23296 -395.23296 -136.63291 -89.053814 -50.651186 -270.19374 -395.23296 0 1546000 -395.23385 -395.23385 4.1774513 3.7474699 4.4509319 4.3339522 -395.23385 0 1546100 -395.23388 -395.23388 -0.16503218 -0.0039958121 -0.40417472 -0.08692599 -395.23388 0 1546200 -395.23388 -395.23388 -0.0018527159 -0.012231994 0.00013048994 0.0065433565 -395.23388 0 1546300 -395.23388 -395.23388 0.00029041219 0.00012377826 0.00029329931 0.00045415899 -395.23388 0 1546400 -395.23388 -395.23388 -1.4524289e-09 1.3978928e-07 -1.7518483e-07 3.103826e-08 -395.23388 0 1546500 -395.23388 -395.23388 -2.7473141e-09 -9.7146038e-09 9.1500909e-10 5.5765234e-10 -395.23388 0 1546587 -395.23388 -395.23388 -1.0321859e-10 -3.2979019e-10 -1.9846461e-10 2.1859902e-10 -395.23388 0 Loop time of 1.11579 on 1 procs for 636 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.232964135 -395.23388071 -395.23388071 Force two-norm initial, final = 0.357433 1.03022e-12 Force max component initial, final = 0.324508 3.96007e-13 Final line search alpha, max atom move = 1 3.96007e-13 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96585 | 0.96585 | 0.96585 | 0.0 | 86.56 Neigh | 0.029783 | 0.029783 | 0.029783 | 0.0 | 2.67 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 2.12 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.09569 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23935 ave 23935 max 23935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23935 Ave neighs/atom = 206.336 Neighbor list builds = 46 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 : 1546587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546587 -395.20234 -395.20234 68.94245 -6.3623765 22.878279 190.31145 -395.20234 0 1546600 -395.20289 -395.20289 0.84170265 14.071468 17.164014 -28.710375 -395.20289 0 1546700 -395.20297 -395.20297 -0.16301835 -0.27884937 -0.047514217 -0.16269148 -395.20297 0 1546800 -395.20297 -395.20297 -0.14624311 -0.20335976 0.020205264 -0.25557483 -395.20297 0 1546900 -395.20297 -395.20297 0.16818363 0.094876029 0.27561183 0.13406304 -395.20297 0 1547000 -395.20297 -395.20297 0.00086508616 -0.0036153277 0.010057361 -0.0038467744 -395.20297 0 1547100 -395.20297 -395.20297 1.1591215e-06 -2.2363323e-06 9.7357276e-06 -4.0220309e-06 -395.20297 0 1547196 -395.20297 -395.20297 2.5544891e-06 2.2169025e-06 2.7358982e-06 2.7106666e-06 -395.20297 0 Loop time of 0.940297 on 1 procs for 609 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.202341476 -395.202970884 -395.202970884 Force two-norm initial, final = 0.242581 5.42922e-09 Force max component initial, final = 0.228527 3.28558e-09 Final line search alpha, max atom move = 1 3.28558e-09 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80624 | 0.80624 | 0.80624 | 0.0 | 85.74 Neigh | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.62 Comm | 0.022993 | 0.022993 | 0.022993 | 0.0 | 2.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.08555 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 44 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 : 1547196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547196 -395.15939 -395.15939 100.71808 42.621642 -15.757254 275.28986 -395.15939 0 1547200 -395.15954 -395.15954 -81.757558 -169.00215 -183.25663 106.98611 -395.15954 0 1547300 -395.16062 -395.16062 2.6177037 2.1265102 2.358936 3.3676651 -395.16062 0 1547400 -395.16063 -395.16063 0.12606602 -0.15448708 0.15130572 0.38137942 -395.16063 0 1547500 -395.16063 -395.16063 -0.022941012 0.030498026 0.076992844 -0.1763139 -395.16063 0 1547600 -395.16063 -395.16063 -0.0038018385 -0.026301925 -0.0067605863 0.021656996 -395.16063 0 1547700 -395.16063 -395.16063 3.4252894e-05 2.2334449e-05 5.2388098e-05 2.8036136e-05 -395.16063 0 1547800 -395.16063 -395.16063 -3.3453823e-08 1.4761498e-07 -2.9412086e-07 4.6144407e-08 -395.16063 0 1547887 -395.16063 -395.16063 2.5844607e-08 1.539496e-08 2.2468376e-08 3.9670485e-08 -395.16063 0 Loop time of 1.10597 on 1 procs for 691 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159390916 -395.160630589 -395.160630589 Force two-norm initial, final = 0.349638 5.80305e-11 Force max component initial, final = 0.330601 4.76357e-11 Final line search alpha, max atom move = 1 4.76357e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94157 | 0.94157 | 0.94157 | 0.0 | 85.14 Neigh | 0.054497 | 0.054497 | 0.054497 | 0.0 | 4.93 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 2.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.07 Other | | 0.08157 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 72 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 : 1547887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547887 -395.11314 -395.11314 125.84398 93.469909 -48.936161 332.99819 -395.11314 0 1547900 -395.11454 -395.11454 61.692343 15.834661 74.354115 94.888252 -395.11454 0 1548000 -395.11481 -395.11481 -0.57636322 -3.076714 -3.8543303 5.2019546 -395.11481 0 1548100 -395.11482 -395.11482 -0.65393374 -0.81228358 -0.5977792 -0.55173845 -395.11482 0 1548200 -395.11482 -395.11482 -0.19103343 0.15397262 0.059452642 -0.78652555 -395.11482 0 1548300 -395.11482 -395.11482 -0.022377782 -0.027611251 -0.10287084 0.063348742 -395.11482 0 1548400 -395.11482 -395.11482 -0.00032184805 -0.0051768245 -0.0014821888 0.0056934691 -395.11482 0 1548423 -395.11482 -395.11482 -0.00046290571 -0.0028493964 -0.0031799853 0.0046406646 -395.11482 0 Loop time of 0.846068 on 1 procs for 536 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113143879 -395.114815574 -395.114815574 Force two-norm initial, final = 0.434523 7.63632e-06 Force max component initial, final = 0.399966 5.57324e-06 Final line search alpha, max atom move = 1 5.57324e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69205 | 0.69205 | 0.69205 | 0.0 | 81.80 Neigh | 0.06963 | 0.06963 | 0.06963 | 0.0 | 8.23 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.59 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.07 Other | | 0.06175 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548423 -395.0676 -395.0676 75.59625 59.297924 -77.682874 245.1737 -395.0676 0 1548500 -395.0684 -395.0684 0.50258157 -6.9107454 7.6913144 0.72717568 -395.0684 0 1548600 -395.06842 -395.06842 -0.70114134 -0.11788614 -1.2253373 -0.76020053 -395.06842 0 1548700 -395.06842 -395.06842 -0.25331387 0.10949817 -0.53085706 -0.33858272 -395.06842 0 1548800 -395.06842 -395.06842 -0.013147468 0.035864515 -0.036011128 -0.03929579 -395.06842 0 1548863 -395.06842 -395.06842 0.045312883 0.043901398 0.043994746 0.048042507 -395.06842 0 Loop time of 0.847746 on 1 procs for 440 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067600688 -395.068421264 -395.068421264 Force two-norm initial, final = 0.326502 0.000109446 Force max component initial, final = 0.294537 5.77079e-05 Final line search alpha, max atom move = 1 5.77079e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72326 | 0.72326 | 0.72326 | 0.0 | 85.32 Neigh | 0.022128 | 0.022128 | 0.022128 | 0.0 | 2.61 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 1.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.08492 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23922 ave 23922 max 23922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23922 Ave neighs/atom = 206.224 Neighbor list builds = 44 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 : 1548863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548863 -395.02225 -395.02225 40.282574 26.184846 -90.180817 184.84369 -395.02225 0 1548900 -395.02263 -395.02263 -1.8017667 3.0809195 -7.4838816 -1.0023382 -395.02263 0 1549000 -395.02266 -395.02266 -0.023655483 0.10051917 -0.10501615 -0.066469469 -395.02266 0 1549100 -395.02266 -395.02266 -0.0073339648 -0.085087362 0.043519853 0.019565615 -395.02266 0 1549200 -395.02266 -395.02266 0.00098650271 0.0068480816 0.0031472221 -0.0070357956 -395.02266 0 1549300 -395.02266 -395.02266 1.8330914e-05 2.0034981e-05 1.6995451e-05 1.7962309e-05 -395.02266 0 1549374 -395.02266 -395.02266 2.3419889e-07 4.7303126e-07 1.3647819e-08 2.159176e-07 -395.02266 0 Loop time of 1.24987 on 1 procs for 511 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.022253053 -395.022661366 -395.022661366 Force two-norm initial, final = 0.254359 6.76019e-10 Force max component initial, final = 0.222086 5.68352e-10 Final line search alpha, max atom move = 1 5.68352e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 83.83 Neigh | 0.065731 | 0.065731 | 0.065731 | 0.0 | 5.26 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 1.47 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.05 Other | | 0.1173 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 1549374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549374 -394.98094 -394.98094 30.461349 8.0813927 -79.906429 163.20908 -394.98094 0 1549400 -394.98117 -394.98117 1.0147381 1.4952809 -0.079667912 1.6286013 -394.98117 0 1549500 -394.9812 -394.9812 1.0410717 1.3189535 1.0060684 0.79819316 -394.9812 0 1549600 -394.9812 -394.9812 -0.4623752 -0.30231504 -0.66917481 -0.41563575 -394.9812 0 1549700 -394.9812 -394.9812 0.22329572 0.44005852 0.13206063 0.097768022 -394.9812 0 1549800 -394.9812 -394.9812 0.024405028 0.0060394919 -0.047066606 0.1142422 -394.9812 0 1549900 -394.9812 -394.9812 0.018216196 0.019425137 0.019427864 0.015795588 -394.9812 0 1550000 -394.9812 -394.9812 0.0036380429 8.5561131e-05 0.0046119483 0.0062166192 -394.9812 0 1550100 -394.9812 -394.9812 -7.6727643e-05 -0.0024614792 -0.0036500114 0.0058813076 -394.9812 0 1550200 -394.9812 -394.9812 5.9555984e-07 9.8072558e-07 3.9243438e-07 4.1351956e-07 -394.9812 0 1550300 -394.9812 -394.9812 5.1151494e-09 -1.6575412e-08 1.5035101e-08 1.6885758e-08 -394.9812 0 1550356 -394.9812 -394.9812 8.7259152e-11 7.2156932e-10 -3.284171e-10 -1.3137476e-10 -394.9812 0 Loop time of 1.76945 on 1 procs for 982 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980939339 -394.981203398 -394.981203398 Force two-norm initial, final = 0.221636 1.67445e-12 Force max component initial, final = 0.196106 8.67042e-13 Final line search alpha, max atom move = 1 8.67042e-13 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5407 | 1.5407 | 1.5407 | 0.0 | 87.07 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 1.48 Comm | 0.033089 | 0.033089 | 0.033089 | 0.0 | 1.87 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.1682 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 Neighbor list builds = 48 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 : 1550356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550356 -394.94846 -394.94846 44.512702 10.823745 -40.659136 163.3735 -394.94846 0 1550400 -394.94866 -394.94866 -5.8991466 -4.2617241 -2.1930256 -11.24269 -394.94866 0 1550500 -394.94867 -394.94867 -1.9888972 -0.73734099 -3.2736228 -1.9557279 -394.94867 0 1550600 -394.94867 -394.94867 0.0068808248 -0.080201828 -0.015093866 0.11593817 -394.94867 0 1550700 -394.94867 -394.94867 -0.00054304032 -0.0001288842 -0.00097257685 -0.00052765992 -394.94867 0 1550800 -394.94867 -394.94867 8.892039e-07 1.2265407e-06 4.5190741e-07 9.8916362e-07 -394.94867 0 1550900 -394.94867 -394.94867 2.8986818e-10 5.1428407e-10 6.0572154e-10 -2.5040107e-10 -394.94867 0 1550983 -394.94867 -394.94867 1.9751821e-09 3.2267585e-09 -7.0408288e-10 3.4028706e-09 -394.94867 0 Loop time of 1.13954 on 1 procs for 627 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948458718 -394.948674977 -394.948674977 Force two-norm initial, final = 0.204755 7.13888e-12 Force max component initial, final = 0.196315 4.08858e-12 Final line search alpha, max atom move = 1 4.08858e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94936 | 0.94936 | 0.94936 | 0.0 | 83.31 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 1.97 Comm | 0.032945 | 0.032945 | 0.032945 | 0.0 | 2.89 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.134 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23938 ave 23938 max 23938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23938 Ave neighs/atom = 206.362 Neighbor list builds = 44 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 : 1550983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550983 -394.92885 -394.92885 62.265024 21.761892 3.9454225 161.08776 -394.92885 0 1551000 -394.92897 -394.92897 9.5836624 3.9588398 4.2405075 20.55164 -394.92897 0 1551100 -394.92902 -394.92902 2.6602661 2.7828831 4.2138385 0.98407679 -394.92902 0 1551200 -394.92902 -394.92902 -0.42149792 -0.14493126 -0.94942952 -0.17013298 -394.92902 0 1551300 -394.92902 -394.92902 -0.093050589 0.039511635 -0.1444745 -0.1741889 -394.92902 0 1551400 -394.92902 -394.92902 -0.18393959 -0.15069918 -0.23678141 -0.16433819 -394.92902 0 1551500 -394.92902 -394.92902 -0.0079756131 -0.0086947404 -0.010050887 -0.0051812122 -394.92902 0 1551600 -394.92902 -394.92902 -8.1593616e-05 -0.00016964556 -4.4156629e-05 -3.0978657e-05 -394.92902 0 1551700 -394.92902 -394.92902 6.4317861e-07 3.7190955e-06 -2.7191113e-06 9.2955169e-07 -394.92902 0 1551800 -394.92902 -394.92902 -1.0705326e-09 3.6262243e-09 -1.2204707e-09 -5.6173514e-09 -394.92902 0 1551900 -394.92902 -394.92902 2.1375105e-09 2.688697e-09 8.5656024e-10 2.8672744e-09 -394.92902 0 1551923 -394.92902 -394.92902 -3.3441797e-09 -4.7356201e-09 -2.2364063e-09 -3.0605126e-09 -394.92902 0 Loop time of 2.0476 on 1 procs for 940 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928849961 -394.929020448 -394.929020448 Force two-norm initial, final = 0.196597 8.0088e-12 Force max component initial, final = 0.193585 5.69157e-12 Final line search alpha, max atom move = 1 5.69157e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7359 | 1.7359 | 1.7359 | 0.0 | 84.78 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 1.50 Comm | 0.099285 | 0.099285 | 0.099285 | 0.0 | 4.85 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.1804 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4870 ave 4870 max 4870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551923 -394.9239 -394.9239 69.974374 24.198016 45.519077 140.20603 -394.9239 0 1552000 -394.924 -394.924 1.1113199 0.74022562 0.67899066 1.9147433 -394.924 0 1552100 -394.924 -394.924 0.0027208123 -0.057367539 0.0037759236 0.061754052 -394.924 0 1552200 -394.924 -394.924 -0.0040437321 -0.014097298 0.00072117216 0.0012449295 -394.924 0 1552300 -394.924 -394.924 3.3149075e-08 1.3725157e-06 -1.483678e-06 2.1060957e-07 -394.924 0 1552342 -394.924 -394.924 7.2449179e-09 1.2358096e-08 1.1591993e-08 -2.2153347e-09 -394.924 0 Loop time of 1.00655 on 1 procs for 419 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.923896606 -394.924002639 -394.924002639 Force two-norm initial, final = 0.180255 5.01614e-11 Force max component initial, final = 0.168508 1.48547e-11 Final line search alpha, max atom move = 1 1.48547e-11 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83832 | 0.83832 | 0.83832 | 0.0 | 83.29 Neigh | 0.052062 | 0.052062 | 0.052062 | 0.0 | 5.17 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 5.00 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.04 Other | | 0.06534 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 44 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 : 1552342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552342 -394.93262 -394.93262 63.387747 9.3059489 84.615401 96.241892 -394.93262 0 1552400 -394.93268 -394.93268 1.3485562 1.509062 1.1471765 1.3894302 -394.93268 0 1552500 -394.93268 -394.93268 0.16320241 -0.19402896 -0.79458105 1.4782172 -394.93268 0 1552600 -394.93268 -394.93268 0.030831749 0.018573192 0.041588927 0.032333127 -394.93268 0 1552700 -394.93268 -394.93268 0.0010203921 0.0014830746 0.00030035081 0.0012777509 -394.93268 0 1552800 -394.93268 -394.93268 6.8046307e-05 0.00052770065 -0.00063241089 0.00030884915 -394.93268 0 1552900 -394.93268 -394.93268 4.0273506e-07 1.0460083e-06 -1.3300252e-06 1.492222e-06 -394.93268 0 1553000 -394.93268 -394.93268 -1.6918936e-07 -2.3933998e-07 -1.2247687e-07 -1.4575125e-07 -394.93268 0 1553022 -394.93268 -394.93268 1.8547622e-08 2.4041966e-08 5.6962192e-09 2.5904679e-08 -394.93268 0 Loop time of 1.24004 on 1 procs for 680 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.932622468 -394.932683129 -394.932683129 Force two-norm initial, final = 0.155562 1.04079e-10 Force max component initial, final = 0.115682 3.11374e-11 Final line search alpha, max atom move = 1 3.11374e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 86.84 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 2.31 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 1.82 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1112 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 36 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 : 1553022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553022 -394.95186 -394.95186 41.926801 -20.340826 111.28087 34.840359 -394.95186 0 1553100 -394.95195 -394.95195 0.34388375 0.59824981 -0.048061527 0.48146296 -394.95195 0 1553200 -394.95195 -394.95195 0.17735404 0.12982532 -0.050324284 0.45256107 -394.95195 0 1553300 -394.95195 -394.95195 0.50781707 0.86650205 0.085313168 0.57163599 -394.95195 0 1553400 -394.95195 -394.95195 -0.12263464 -0.15491977 -0.32433251 0.11134834 -394.95195 0 1553500 -394.95195 -394.95195 -0.17162953 -0.28048586 -0.22395047 -0.010452259 -394.95195 0 1553600 -394.95195 -394.95195 -0.032997604 0.058527545 -0.18343963 0.02591927 -394.95195 0 1553700 -394.95195 -394.95195 -0.15305141 0.182 -0.053903588 -0.58725065 -394.95195 0 1553800 -394.95195 -394.95195 -0.0033247238 -0.0040089321 0.0017676186 -0.0077328578 -394.95195 0 1553900 -394.95195 -394.95195 -3.4563473e-05 -3.7452404e-05 -4.5634189e-05 -2.0603825e-05 -394.95195 0 1554000 -394.95195 -394.95195 -2.9440646e-07 1.6738127e-06 4.8322933e-06 -7.3893254e-06 -394.95195 0 1554100 -394.95195 -394.95195 9.9808794e-10 -4.7654346e-09 1.346008e-08 -5.7003815e-09 -394.95195 0 1554112 -394.95195 -394.95195 -9.4344834e-09 -1.3562402e-08 -7.5747612e-09 -7.1662868e-09 -394.95195 0 Loop time of 1.98958 on 1 procs for 1090 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.951862827 -394.951948287 -394.951948287 Force two-norm initial, final = 0.145317 3.09581e-11 Force max component initial, final = 0.13377 1.63055e-11 Final line search alpha, max atom move = 1 1.63055e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6903 | 1.6903 | 1.6903 | 0.0 | 84.96 Neigh | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.07 Comm | 0.091304 | 0.091304 | 0.091304 | 0.0 | 4.59 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.06 Other | | 0.2051 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554112 -394.97778 -394.97778 3.5810293 -54.885183 109.03861 -43.410342 -394.97778 0 1554200 -394.97803 -394.97803 1.1107357 0.694474 1.4069708 1.2307623 -394.97803 0 1554300 -394.97803 -394.97803 -0.73221376 -0.70386041 -0.8394664 -0.65331447 -394.97803 0 1554400 -394.97803 -394.97803 -0.60267362 -0.33302475 -0.1634898 -1.3115063 -394.97803 0 1554500 -394.97803 -394.97803 0.055427403 0.50158781 -0.77564386 0.44033825 -394.97803 0 1554600 -394.97803 -394.97803 -0.17933434 -0.14924731 -0.19328363 -0.19547208 -394.97803 0 1554700 -394.97803 -394.97803 -4.4544501e-05 -0.00021341484 -0.0011055131 0.0011852944 -394.97803 0 1554800 -394.97803 -394.97803 -0.00012345213 -0.0027012419 0.0036938493 -0.0013629638 -394.97803 0 1554900 -394.97803 -394.97803 -2.4599235e-08 1.6329016e-08 5.3368095e-09 -9.546353e-08 -394.97803 0 1554988 -394.97803 -394.97803 2.9827904e-08 3.8683793e-08 4.6164282e-08 4.6356367e-09 -394.97803 0 Loop time of 1.69326 on 1 procs for 876 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977779721 -394.978030474 -394.978030474 Force two-norm initial, final = 0.16265 7.27085e-11 Force max component initial, final = 0.13108 5.54842e-11 Final line search alpha, max atom move = 1 5.54842e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4315 | 1.4315 | 1.4315 | 0.0 | 84.54 Neigh | 0.04816 | 0.04816 | 0.04816 | 0.0 | 2.84 Comm | 0.060051 | 0.060051 | 0.060051 | 0.0 | 3.55 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.1525 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23889 ave 23889 max 23889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23889 Ave neighs/atom = 205.94 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 : 1554988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554988 -395.00729 -395.00729 -48.620276 -86.004672 84.65061 -144.50677 -395.00729 0 1555000 -395.00786 -395.00786 -162.44447 -133.53579 -122.78474 -231.01287 -395.00786 0 1555100 -395.00803 -395.00803 -3.2921335 -3.3124904 -2.1509868 -4.4129231 -395.00803 0 1555200 -395.00803 -395.00803 1.3646135 1.413632 0.86589132 1.8143172 -395.00803 0 1555300 -395.00803 -395.00803 -0.9379069 -1.11837 -0.29694905 -1.3984016 -395.00803 0 1555400 -395.00803 -395.00803 0.00054206712 -4.61328e-06 0.00016411945 0.0014666952 -395.00803 0 1555500 -395.00803 -395.00803 -3.3424424e-08 5.221037e-07 7.8058945e-07 -1.4029664e-06 -395.00803 0 1555522 -395.00803 -395.00803 -1.9713787e-08 6.7604855e-07 5.2162394e-07 -1.2568139e-06 -395.00803 0 Loop time of 1.47543 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.007287278 -395.008034075 -395.008034075 Force two-norm initial, final = 0.237545 2.59546e-09 Force max component initial, final = 0.173711 1.51093e-09 Final line search alpha, max atom move = 1 1.51093e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 86.31 Neigh | 0.043196 | 0.043196 | 0.043196 | 0.0 | 2.93 Comm | 0.049393 | 0.049393 | 0.049393 | 0.0 | 3.35 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1086 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23888 ave 23888 max 23888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23888 Ave neighs/atom = 205.931 Neighbor list builds = 52 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 : 1555522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555522 -395.03986 -395.03986 -114.79841 -113.70815 42.095923 -272.78299 -395.03986 0 1555600 -395.04163 -395.04163 15.214305 11.190246 60.384738 -25.932067 -395.04163 0 1555700 -395.04169 -395.04169 -0.88290912 -1.692921 0.12133156 -1.0771379 -395.04169 0 1555800 -395.04169 -395.04169 -0.2222533 -0.37626172 -0.13487051 -0.15562767 -395.04169 0 1555900 -395.04169 -395.04169 -0.12186601 0.041395544 0.049609406 -0.45660298 -395.04169 0 1556000 -395.04169 -395.04169 -0.0060829593 0.001403617 -0.0034977828 -0.016154712 -395.04169 0 1556100 -395.04169 -395.04169 0.0021835104 -0.0082010462 0.0089975511 0.0057540262 -395.04169 0 1556173 -395.04169 -395.04169 5.5004382e-07 -0.00060947569 0.00019676365 0.00041436217 -395.04169 0 Loop time of 1.89192 on 1 procs for 651 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039856908 -395.041689917 -395.041689917 Force two-norm initial, final = 0.374391 9.68979e-07 Force max component initial, final = 0.327866 7.32411e-07 Final line search alpha, max atom move = 1 7.32411e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 83.13 Neigh | 0.08644 | 0.08644 | 0.08644 | 0.0 | 4.57 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 2.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.1926 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1556173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556173 -395.07481 -395.07481 -107.84283 -56.612493 -5.0640349 -261.85198 -395.07481 0 1556200 -395.07603 -395.07603 4.3920867 0.20699088 7.1248807 5.8443884 -395.07603 0 1556300 -395.07616 -395.07616 3.9089758 14.382499 -2.658722 0.0031501022 -395.07616 0 1556400 -395.07617 -395.07617 -0.27562055 -0.45120823 -0.25732803 -0.11832538 -395.07617 0 1556500 -395.07617 -395.07617 -0.27663384 -0.11602582 -0.11559835 -0.59827734 -395.07617 0 1556600 -395.07617 -395.07617 -0.066662225 -0.12898279 -0.13502022 0.064016335 -395.07617 0 1556700 -395.07617 -395.07617 -0.043151293 0.039414792 -0.12651645 -0.042352219 -395.07617 0 1556800 -395.07617 -395.07617 -0.045105071 -0.064147095 0.037018953 -0.10818707 -395.07617 0 1556900 -395.07617 -395.07617 -0.032745557 -0.036505325 -0.034350378 -0.027380967 -395.07617 0 1557000 -395.07617 -395.07617 -0.00056465107 -0.0036354284 0.0037149637 -0.0017734885 -395.07617 0 1557100 -395.07617 -395.07617 -1.6361631e-05 3.4672241e-05 -1.4022119e-05 -6.9735016e-05 -395.07617 0 1557200 -395.07617 -395.07617 -9.2695731e-06 3.0538016e-05 -3.9435287e-05 -1.8911449e-05 -395.07617 0 1557243 -395.07617 -395.07617 5.3612772e-10 6.2189158e-07 -2.6669195e-07 -3.5359125e-07 -395.07617 0 Loop time of 2.66868 on 1 procs for 1070 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074812165 -395.076171798 -395.076171798 Force two-norm initial, final = 0.336145 2.37381e-09 Force max component initial, final = 0.314641 7.47079e-10 Final line search alpha, max atom move = 1 7.47079e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2454 | 2.2454 | 2.2454 | 0.0 | 84.14 Neigh | 0.073981 | 0.073981 | 0.073981 | 0.0 | 2.77 Comm | 0.076445 | 0.076445 | 0.076445 | 0.0 | 2.86 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.05 Other | | 0.2712 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557243 -395.10312 -395.10312 -74.739786 16.173597 -48.978827 -191.41413 -395.10312 0 1557300 -395.10376 -395.10376 -9.7098642 -12.81925 4.4414121 -20.751755 -395.10376 0 1557400 -395.10378 -395.10378 1.1428234 1.1333966 0.95308302 1.3419905 -395.10378 0 1557500 -395.10378 -395.10378 0.92987986 1.2783413 0.60907866 0.90221967 -395.10378 0 1557600 -395.10378 -395.10378 -0.72846005 -3.043868 -0.6049928 1.4634806 -395.10378 0 1557700 -395.10378 -395.10378 0.0085658802 0.012098095 0.0076664166 0.0059331288 -395.10378 0 1557800 -395.10378 -395.10378 8.2425722e-05 0.00028595627 9.4399172e-05 -0.00013307827 -395.10378 0 1557899 -395.10378 -395.10378 -2.2389502e-08 -8.542853e-06 4.7787902e-06 3.6968942e-06 -395.10378 0 Loop time of 1.83733 on 1 procs for 656 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103117429 -395.10377589 -395.10377589 Force two-norm initial, final = 0.2475 1.31847e-08 Force max component initial, final = 0.229952 1.026e-08 Final line search alpha, max atom move = 1 1.026e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 80.18 Neigh | 0.094286 | 0.094286 | 0.094286 | 0.0 | 5.13 Comm | 0.067238 | 0.067238 | 0.067238 | 0.0 | 3.66 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.2016 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1557899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557899 -395.11987 -395.11987 -30.16165 119.57386 -74.678775 -135.38004 -395.11987 0 1557900 -395.11991 -395.11991 60.122792 87.99627 45.871148 46.500957 -395.11991 0 1558000 -395.12022 -395.12022 -7.9635772 -7.4245107 -12.764317 -3.7019035 -395.12022 0 1558100 -395.12022 -395.12022 -0.01561967 -0.034097956 -0.029626118 0.016865065 -395.12022 0 1558200 -395.12022 -395.12022 -0.0023433015 -0.061064662 0.057303851 -0.0032690935 -395.12022 0 1558300 -395.12022 -395.12022 1.0285316e-05 1.6238525e-05 1.1250074e-06 1.3492415e-05 -395.12022 0 1558400 -395.12022 -395.12022 5.3649911e-09 -7.0153036e-09 1.688852e-08 6.2217568e-09 -395.12022 0 1558500 -395.12022 -395.12022 -4.2623326e-10 1.6499849e-09 2.6444673e-09 -5.573152e-09 -395.12022 0 1558535 -395.12022 -395.12022 2.6179443e-09 3.7127235e-09 3.2958048e-09 8.4530462e-10 -395.12022 0 Loop time of 1.81396 on 1 procs for 636 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119874178 -395.120218232 -395.120218232 Force two-norm initial, final = 0.23897 6.58136e-12 Force max component initial, final = 0.162612 4.45807e-12 Final line search alpha, max atom move = 1 4.45807e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 86.97 Neigh | 0.026656 | 0.026656 | 0.026656 | 0.0 | 1.47 Comm | 0.04167 | 0.04167 | 0.04167 | 0.0 | 2.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.05 Other | | 0.167 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558535 -395.12462 -395.12462 40.044741 248.50321 -73.068997 -55.299994 -395.12462 0 1558600 -395.12473 -395.12473 0.52651391 1.2612744 -0.33058633 0.64885367 -395.12473 0 1558700 -395.12473 -395.12473 0.75569778 1.0903931 1.4766863 -0.29998605 -395.12473 0 1558800 -395.12473 -395.12473 0.60966043 1.1880024 -0.31105956 0.95203846 -395.12473 0 1558900 -395.12473 -395.12473 -0.09924768 -0.24848811 -0.12339122 0.074136297 -395.12473 0 1558958 -395.12473 -395.12473 -0.0045299507 0.00078090427 -0.037434489 0.023063733 -395.12473 0 Loop time of 1.04252 on 1 procs for 423 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124618356 -395.12473092 -395.12473092 Force two-norm initial, final = 0.318465 5.6914e-05 Force max component initial, final = 0.298464 4.49708e-05 Final line search alpha, max atom move = 1 4.49708e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9231 | 0.9231 | 0.9231 | 0.0 | 88.55 Neigh | 0.0086741 | 0.0086741 | 0.0086741 | 0.0 | 0.83 Comm | 0.028837 | 0.028837 | 0.028837 | 0.0 | 2.77 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.05 Other | | 0.08129 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 1558958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558958 -395.11976 -395.11976 61.387197 242.14995 -69.931462 11.943102 -395.11976 0 1559000 -395.11984 -395.11984 0.55588693 1.0161014 1.2302258 -0.57866637 -395.11984 0 1559100 -395.11984 -395.11984 0.18039892 0.17633998 0.059872538 0.30498423 -395.11984 0 1559200 -395.11984 -395.11984 0.091805341 0.17208412 0.047143361 0.056188546 -395.11984 0 1559300 -395.11984 -395.11984 0.05180171 0.088940491 0.059805136 0.0066595028 -395.11984 0 1559400 -395.11984 -395.11984 0.00077491422 0.0024704732 0.00068396511 -0.00082969566 -395.11984 0 1559500 -395.11984 -395.11984 5.0365076e-05 0.00025735392 7.7455453e-06 -0.00011400423 -395.11984 0 1559600 -395.11984 -395.11984 1.2473792e-06 1.5575441e-06 -2.804063e-07 2.4649999e-06 -395.11984 0 1559700 -395.11984 -395.11984 4.8178325e-08 7.965391e-09 9.6107618e-08 4.0461967e-08 -395.11984 0 1559751 -395.11984 -395.11984 -8.7261934e-09 -9.5412707e-09 -5.3893152e-09 -1.1247994e-08 -395.11984 0 Loop time of 1.86316 on 1 procs for 793 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119756337 -395.119841457 -395.119841457 Force two-norm initial, final = 0.303507 2.13691e-11 Force max component initial, final = 0.290842 1.35116e-11 Final line search alpha, max atom move = 1 1.35116e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6144 | 1.6144 | 1.6144 | 0.0 | 86.65 Neigh | 0.0071027 | 0.0071027 | 0.0071027 | 0.0 | 0.38 Comm | 0.058434 | 0.058434 | 0.058434 | 0.0 | 3.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.1821 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 1559751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559751 -395.10887 -395.10887 57.594058 169.26318 -67.70336 71.222356 -395.10887 0 1559800 -395.1091 -395.1091 -1.640455 -2.7373181 -0.77101891 -1.4130279 -395.1091 0 1559900 -395.10911 -395.10911 0.75330944 0.75348827 0.86979558 0.63664447 -395.10911 0 1560000 -395.10911 -395.10911 -0.036890866 -0.039761249 0.012059513 -0.082970862 -395.10911 0 1560100 -395.10911 -395.10911 -0.034078561 -0.031209661 -0.054002041 -0.017023981 -395.10911 0 1560200 -395.10911 -395.10911 0.014518973 0.013354194 0.012202506 0.018000219 -395.10911 0 1560246 -395.10911 -395.10911 0.0054140293 -0.0011766511 0.011695005 0.0057237343 -395.10911 0 Loop time of 1.2426 on 1 procs for 495 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10887351 -395.109106146 -395.109106146 Force two-norm initial, final = 0.238511 1.58717e-05 Force max component initial, final = 0.203318 1.40519e-05 Final line search alpha, max atom move = 1 1.40519e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 86.58 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 2.04 Comm | 0.035094 | 0.035094 | 0.035094 | 0.0 | 2.82 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.05 Other | | 0.1055 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560246 -395.09325 -395.09325 42.365086 77.106542 -61.609534 111.59825 -395.09325 0 1560300 -395.09366 -395.09366 15.961661 20.290982 5.4765961 22.117404 -395.09366 0 1560400 -395.09368 -395.09368 0.32094828 0.88387726 0.0098345308 0.069133064 -395.09368 0 1560500 -395.09368 -395.09368 0.55317521 -0.48286044 0.80427293 1.3381131 -395.09368 0 1560600 -395.09368 -395.09368 -1.7152812 0.026038158 -1.1322265 -4.0396552 -395.09368 0 1560700 -395.09368 -395.09368 0.073762028 0.060495737 0.11993701 0.040853338 -395.09368 0 1560800 -395.09368 -395.09368 5.8696907e-06 -3.8117939e-05 4.2316504e-05 1.3410507e-05 -395.09368 0 1560900 -395.09368 -395.09368 2.1843305e-07 1.6018688e-07 2.8599327e-07 2.0911899e-07 -395.09368 0 1560925 -395.09368 -395.09368 2.3346803e-07 2.5805165e-07 2.1197605e-07 2.303764e-07 -395.09368 0 Loop time of 1.28433 on 1 procs for 679 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.093253755 -395.09367657 -395.09367657 Force two-norm initial, final = 0.188514 4.87986e-10 Force max component initial, final = 0.134067 3.10016e-10 Final line search alpha, max atom move = 1 3.10016e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 85.29 Neigh | 0.071346 | 0.071346 | 0.071346 | 0.0 | 5.56 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 2.12 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.07 Other | | 0.0894 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1560925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560925 -395.07041 -395.07041 1.3075198 -55.636504 -56.584426 116.14349 -395.07041 0 1561000 -395.07089 -395.07089 1.8368173 2.8142134 -0.6078037 3.3040422 -395.07089 0 1561100 -395.07089 -395.07089 -0.26798137 -0.38043957 -0.45500042 0.031495889 -395.07089 0 1561200 -395.07089 -395.07089 -0.34117196 -0.28382551 -0.54347047 -0.19621991 -395.07089 0 1561300 -395.07089 -395.07089 -0.022353715 -0.06359398 0.017169824 -0.02063699 -395.07089 0 1561400 -395.07089 -395.07089 0.053997363 0.049515454 0.049722394 0.062754241 -395.07089 0 1561500 -395.07089 -395.07089 0.016571342 -0.1982684 0.026909082 0.22107334 -395.07089 0 1561600 -395.07089 -395.07089 0.0081284555 -0.030752303 0.027300944 0.027836726 -395.07089 0 1561700 -395.07089 -395.07089 -0.00020023952 -0.00019207889 -0.00027140795 -0.00013723172 -395.07089 0 1561800 -395.07089 -395.07089 4.7195486e-05 5.7187294e-05 3.8457786e-05 4.5941377e-05 -395.07089 0 1561900 -395.07089 -395.07089 3.2784314e-08 3.8210728e-08 2.8310691e-08 3.1831524e-08 -395.07089 0 1561948 -395.07089 -395.07089 1.1359445e-08 1.4265553e-08 9.3345431e-09 1.0478239e-08 -395.07089 0 Loop time of 2.86504 on 1 procs for 1023 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07041449 -395.070890502 -395.070890502 Force two-norm initial, final = 0.181792 2.48307e-11 Force max component initial, final = 0.139542 1.71419e-11 Final line search alpha, max atom move = 1 1.71419e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4357 | 2.4357 | 2.4357 | 0.0 | 85.02 Neigh | 0.028596 | 0.028596 | 0.028596 | 0.0 | 1.00 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 3.25 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.05 Other | | 0.3061 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 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 : 1561948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561948 -395.03669 -395.03669 -53.471813 -213.42086 -58.740646 111.74607 -395.03669 0 1562000 -395.0372 -395.0372 -4.3574392 -5.1705426 -6.369312 -1.5324631 -395.0372 0 1562100 -395.03721 -395.03721 -0.028400333 -0.27647832 -0.28052048 0.4717978 -395.03721 0 1562200 -395.03721 -395.03721 -0.033608549 -0.048383075 0.011989549 -0.064432122 -395.03721 0 1562300 -395.03721 -395.03721 -0.00078373816 -0.0051070469 -0.0059840195 0.0087398519 -395.03721 0 1562400 -395.03721 -395.03721 -0.00069339142 -0.0011976864 -0.00032405729 -0.00055843055 -395.03721 0 1562500 -395.03721 -395.03721 -1.507096e-07 8.6403261e-07 -1.2328475e-06 -8.3313942e-08 -395.03721 0 1562600 -395.03721 -395.03721 -8.7094384e-10 7.1163968e-10 -2.5236731e-09 -8.007981e-10 -395.03721 0 1562686 -395.03721 -395.03721 -3.4184563e-10 -4.6068052e-10 3.4298699e-09 -3.9947263e-09 -395.03721 0 Loop time of 1.32704 on 1 procs for 738 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036686354 -395.037207366 -395.037207366 Force two-norm initial, final = 0.306125 6.61782e-12 Force max component initial, final = 0.256426 4.79849e-12 Final line search alpha, max atom move = 1 4.79849e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 86.46 Neigh | 0.041732 | 0.041732 | 0.041732 | 0.0 | 3.14 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 2.19 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.07 Other | | 0.1079 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562686 -394.99188 -394.99188 -23.253776 -214.91333 -49.781476 194.93348 -394.99188 0 1562700 -394.9929 -394.9929 10.183801 2.0436225 16.179101 12.328679 -394.9929 0 1562800 -394.99302 -394.99302 1.383043 1.6228578 1.1469695 1.3793017 -394.99302 0 1562900 -394.99302 -394.99302 0.097132448 0.47822982 0.34190124 -0.52873371 -394.99302 0 1563000 -394.99303 -394.99303 0.24627891 0.27012436 -0.32611406 0.79482642 -394.99303 0 1563100 -394.99303 -394.99303 -0.00584686 -0.0067011739 -0.0021971513 -0.0086422548 -394.99303 0 1563200 -394.99303 -394.99303 -0.00053633931 -0.00051481231 -0.00030730965 -0.00078689596 -394.99303 0 1563300 -394.99303 -394.99303 -0.00040402657 -0.00057013655 7.2892856e-05 -0.00071483603 -394.99303 0 1563400 -394.99303 -394.99303 8.7077886e-07 -1.1172161e-05 -3.0805298e-05 4.4589796e-05 -394.99303 0 1563500 -394.99303 -394.99303 9.5309335e-09 1.3762762e-08 1.9243779e-08 -4.4137406e-09 -394.99303 0 1563600 -394.99303 -394.99303 4.311361e-09 6.6421731e-09 -9.5398041e-09 1.5831714e-08 -394.99303 0 1563700 -394.99303 -394.99303 6.4236685e-09 -2.6725068e-09 1.0636876e-08 1.1306637e-08 -394.99303 0 1563716 -394.99303 -394.99303 2.7664307e-09 3.9963563e-09 8.2357713e-10 3.4793588e-09 -394.99303 0 Loop time of 2.74361 on 1 procs for 1030 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991879374 -394.993025258 -394.993025258 Force two-norm initial, final = 0.367621 7.69272e-12 Force max component initial, final = 0.258209 4.8031e-12 Final line search alpha, max atom move = 1 4.8031e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3494 | 2.3494 | 2.3494 | 0.0 | 85.63 Neigh | 0.09199 | 0.09199 | 0.09199 | 0.0 | 3.35 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 3.79 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.05 Other | | 0.1967 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 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 : 1563716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563716 -394.94333 -394.94333 83.833012 -71.874591 -23.340223 346.71385 -394.94333 0 1563800 -394.94603 -394.94603 -1.458304 1.8483962 -3.2115674 -3.0117408 -394.94603 0 1563900 -394.94605 -394.94605 -0.95661005 -1.8110216 -0.22480714 -0.83400144 -394.94605 0 1564000 -394.94605 -394.94605 -0.88403774 -1.9964788 -0.3925507 -0.26308375 -394.94605 0 1564100 -394.94605 -394.94605 -0.075507737 0.0036529068 -0.1776911 -0.052485021 -394.94605 0 1564200 -394.94605 -394.94605 0.091485823 -0.23391602 0.12879339 0.37958009 -394.94605 0 1564300 -394.94605 -394.94605 0.01491038 0.022554199 -0.030698778 0.05287572 -394.94605 0 1564400 -394.94605 -394.94605 0.0094291584 -0.094546644 -0.026926277 0.1497604 -394.94605 0 1564482 -394.94605 -394.94605 0.012937363 0.012085011 0.011872814 0.014854263 -394.94605 0 Loop time of 1.70214 on 1 procs for 766 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.943326464 -394.94604732 -394.94604732 Force two-norm initial, final = 0.451463 2.73241e-05 Force max component initial, final = 0.416572 1.78442e-05 Final line search alpha, max atom move = 1 1.78442e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 84.95 Neigh | 0.077894 | 0.077894 | 0.077894 | 0.0 | 4.58 Comm | 0.046297 | 0.046297 | 0.046297 | 0.0 | 2.72 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1308 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23895 ave 23895 max 23895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23895 Ave neighs/atom = 205.991 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564482 -394.89975 -394.89975 110.31866 -9.4826172 -15.490394 355.92901 -394.89975 0 1564500 -394.90197 -394.90197 -11.805997 17.078377 -11.339367 -41.157001 -394.90197 0 1564600 -394.9023 -394.9023 -0.36710724 -5.2921079 5.1470646 -0.95627845 -394.9023 0 1564700 -394.90231 -394.90231 0.46071868 0.48151211 0.46211019 0.43853374 -394.90231 0 1564800 -394.90231 -394.90231 -0.011406998 0.0014653182 0.07739061 -0.11307692 -394.90231 0 1564900 -394.90231 -394.90231 -4.10924e-05 1.9475269e-05 0.00013407707 -0.00027682954 -394.90231 0 1565000 -394.90231 -394.90231 -1.386787e-08 3.3406222e-08 -5.4819276e-07 4.7318293e-07 -394.90231 0 1565100 -394.90231 -394.90231 6.4013892e-10 2.1463379e-09 2.5454576e-09 -2.7713787e-09 -394.90231 0 1565108 -394.90231 -394.90231 5.9279419e-09 7.1465163e-09 6.8134875e-09 3.8238219e-09 -394.90231 0 Loop time of 1.38487 on 1 procs for 626 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899749757 -394.902306522 -394.902306522 Force two-norm initial, final = 0.452606 1.54042e-11 Force max component initial, final = 0.427736 8.59122e-12 Final line search alpha, max atom move = 1 8.59122e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 76.25 Neigh | 0.1294 | 0.1294 | 0.1294 | 0.0 | 9.34 Comm | 0.059732 | 0.059732 | 0.059732 | 0.0 | 4.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.05 Other | | 0.1388 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 84 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 : 1565108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565108 -394.85938 -394.85938 99.886298 -2.2090711 -17.979649 319.84761 -394.85938 0 1565200 -394.86125 -394.86125 -6.6022017 -20.013909 3.2076929 -3.0003885 -394.86125 0 1565300 -394.86127 -394.86127 1.5861825 2.7162063 0.31300697 1.7293342 -394.86127 0 1565400 -394.86127 -394.86127 1.0891897 2.1810099 0.44855326 0.63800594 -394.86127 0 1565500 -394.86127 -394.86127 -0.0082870353 -0.003272975 -0.013654646 -0.0079334849 -394.86127 0 1565600 -394.86127 -394.86127 4.243865e-05 -0.0068871291 -0.0031459571 0.010160402 -394.86127 0 1565700 -394.86127 -394.86127 0.0001196966 0.00011318156 0.00012211625 0.000123792 -394.86127 0 1565800 -394.86127 -394.86127 1.8911772e-06 3.3577734e-05 -8.60845e-07 -2.7043357e-05 -394.86127 0 1565900 -394.86127 -394.86127 1.1009013e-09 -1.4586525e-09 -5.0062393e-10 5.2619802e-09 -394.86127 0 1566000 -394.86127 -394.86127 5.4183205e-09 4.0360794e-09 -4.0457954e-09 1.6264678e-08 -394.86127 0 1566046 -394.86127 -394.86127 -2.1105275e-09 -4.9812697e-09 -4.5448999e-10 -8.9582268e-10 -394.86127 0 Loop time of 2.13586 on 1 procs for 938 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859379159 -394.861267953 -394.861267953 Force two-norm initial, final = 0.404971 9.08184e-12 Force max component initial, final = 0.384464 5.98927e-12 Final line search alpha, max atom move = 1 5.98927e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8418 | 1.8418 | 1.8418 | 0.0 | 86.23 Neigh | 0.036875 | 0.036875 | 0.036875 | 0.0 | 1.73 Comm | 0.064422 | 0.064422 | 0.064422 | 0.0 | 3.02 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.05 Other | | 0.1913 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 56 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 : 1566046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566046 -394.82189 -394.82189 105.9579 15.993 -16.211028 318.09173 -394.82189 0 1566100 -394.82349 -394.82349 4.8350477 3.7535372 3.9552189 6.796387 -394.82349 0 1566200 -394.82353 -394.82353 1.6387372 1.4928528 1.524713 1.8986458 -394.82353 0 1566300 -394.82353 -394.82353 0.0088675853 0.048456125 -0.044404926 0.022551557 -394.82353 0 1566400 -394.82353 -394.82353 -0.164556 -0.15751961 -0.18119106 -0.15495732 -394.82353 0 1566500 -394.82353 -394.82353 0.0050745888 0.0034639742 0.0046135228 0.0071462695 -394.82353 0 1566600 -394.82353 -394.82353 4.1091564e-07 1.5873775e-05 -5.5341809e-06 -9.1068474e-06 -394.82353 0 1566700 -394.82353 -394.82353 2.1718796e-08 -4.9417993e-08 -1.8566086e-07 3.0023524e-07 -394.82353 0 1566800 -394.82353 -394.82353 -3.2905353e-10 8.7901736e-10 -2.229911e-09 3.6373306e-10 -394.82353 0 1566826 -394.82353 -394.82353 6.104527e-09 2.5862915e-09 1.0972869e-09 1.4630003e-08 -394.82353 0 Loop time of 1.34224 on 1 procs for 780 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.821890855 -394.823531066 -394.823531066 Force two-norm initial, final = 0.399839 1.81816e-11 Force max component initial, final = 0.38243 1.75876e-11 Final line search alpha, max atom move = 1 1.75876e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 78.21 Neigh | 0.087668 | 0.087668 | 0.087668 | 0.0 | 6.53 Comm | 0.066869 | 0.066869 | 0.066869 | 0.0 | 4.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1369 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24109 ave 24109 max 24109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24109 Ave neighs/atom = 207.836 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566826 -394.7893 -394.7893 117.63825 50.347367 -11.221121 313.7885 -394.7893 0 1566900 -394.79069 -394.79069 -5.954006 -9.9833535 -1.7555106 -6.1231539 -394.79069 0 1567000 -394.79072 -394.79072 -0.048959305 -0.78031163 0.72446156 -0.091027849 -394.79072 0 1567100 -394.79072 -394.79072 0.68218702 1.0390935 0.28243678 0.72503077 -394.79072 0 1567200 -394.79072 -394.79072 -5.6736511e-05 -0.015136746 0.00074197961 0.014224557 -394.79072 0 1567300 -394.79072 -394.79072 -0.0014975533 0.00031100475 -0.0019446967 -0.002858968 -394.79072 0 1567400 -394.79072 -394.79072 -1.4578684e-05 -8.4471608e-05 -1.5041616e-05 5.5777171e-05 -394.79072 0 1567500 -394.79072 -394.79072 -2.1386894e-09 -6.3255063e-09 2.3747336e-08 -2.3837898e-08 -394.79072 0 1567600 -394.79072 -394.79072 4.2713354e-09 1.8941963e-09 -1.1864977e-08 2.2784787e-08 -394.79072 0 1567700 -394.79072 -394.79072 -2.3540504e-09 -2.0693669e-09 -2.5390164e-09 -2.4537678e-09 -394.79072 0 1567723 -394.79072 -394.79072 4.7047287e-10 -1.2208213e-09 -5.8021956e-10 3.2124594e-09 -394.79072 0 Loop time of 1.36498 on 1 procs for 897 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.789299215 -394.790723032 -394.790723032 Force two-norm initial, final = 0.395697 4.37076e-12 Force max component initial, final = 0.377335 3.86278e-12 Final line search alpha, max atom move = 1 3.86278e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 82.67 Neigh | 0.077762 | 0.077762 | 0.077762 | 0.0 | 5.70 Comm | 0.033201 | 0.033201 | 0.033201 | 0.0 | 2.43 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.1244 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24105 ave 24105 max 24105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24105 Ave neighs/atom = 207.802 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567723 -394.76331 -394.76331 121.93263 82.677661 -5.6879641 288.8082 -394.76331 0 1567800 -394.76438 -394.76438 -0.31429025 -2.0877885 -0.96055255 2.1054703 -394.76438 0 1567900 -394.7644 -394.7644 0.09911249 0.13409921 0.080029152 0.083209113 -394.7644 0 1568000 -394.7644 -394.7644 -0.0068991919 0.15493916 -0.1776276 0.001990857 -394.7644 0 1568100 -394.7644 -394.7644 2.924447e-05 0.0011551778 -0.0017942571 0.00072681278 -394.7644 0 1568200 -394.7644 -394.7644 -1.5989517e-08 3.8849285e-05 9.6409409e-06 -4.8538194e-05 -394.7644 0 1568300 -394.7644 -394.7644 7.2074218e-07 4.4897674e-07 5.4580652e-07 1.1674433e-06 -394.7644 0 1568312 -394.7644 -394.7644 6.7251758e-07 1.4739246e-06 -1.4251106e-07 6.8613919e-07 -394.7644 0 Loop time of 0.969274 on 1 procs for 589 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.763306853 -394.7644048 -394.7644048 Force two-norm initial, final = 0.371296 1.96665e-09 Force max component initial, final = 0.347372 1.7731e-09 Final line search alpha, max atom move = 1 1.7731e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80375 | 0.80375 | 0.80375 | 0.0 | 82.92 Neigh | 0.062481 | 0.062481 | 0.062481 | 0.0 | 6.45 Comm | 0.019593 | 0.019593 | 0.019593 | 0.0 | 2.02 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.08274 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568312 -394.74512 -394.74512 112.96352 97.926497 -0.99694973 241.96103 -394.74512 0 1568400 -394.74579 -394.74579 -0.82713414 -1.7860156 -1.2220893 0.52670249 -394.74579 0 1568500 -394.7458 -394.7458 -0.025705638 0.034977911 -0.017283118 -0.094811708 -394.7458 0 1568600 -394.7458 -394.7458 -0.032113112 0.0052825698 -0.13830049 0.036678588 -394.7458 0 1568615 -394.7458 -394.7458 0.0061402576 0.005212942 0.0045854411 0.0086223897 -394.7458 0 Loop time of 0.899826 on 1 procs for 303 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745119527 -394.745803198 -394.745803198 Force two-norm initial, final = 0.320242 2.16158e-05 Force max component initial, final = 0.29109 1.0373e-05 Final line search alpha, max atom move = 1 1.0373e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69283 | 0.69283 | 0.69283 | 0.0 | 77.00 Neigh | 0.083195 | 0.083195 | 0.083195 | 0.0 | 9.25 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 2.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.012616 | 0.012616 | 0.012616 | 0.0 | 1.40 Other | | 0.08487 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568615 -394.73524 -394.73524 80.395305 76.441084 -1.0078778 165.75271 -394.73524 0 1568700 -394.7355 -394.7355 -4.2695152 3.9332889 -6.6722002 -10.069634 -394.7355 0 1568800 -394.73551 -394.73551 0.20889575 0.21074698 0.21187972 0.20406054 -394.73551 0 1568900 -394.73551 -394.73551 -0.0003065362 -0.0016451481 0.0013470814 -0.00062154189 -394.73551 0 1568954 -394.73551 -394.73551 0.0008226347 0.0056450359 0.0040228053 -0.007199937 -394.73551 0 Loop time of 0.664154 on 1 procs for 339 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.735244937 -394.735509066 -394.735509066 Force two-norm initial, final = 0.222397 1.23552e-05 Force max component initial, final = 0.199449 8.66354e-06 Final line search alpha, max atom move = 1 8.66354e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57978 | 0.57978 | 0.57978 | 0.0 | 87.30 Neigh | 0.027453 | 0.027453 | 0.027453 | 0.0 | 4.13 Comm | 0.014543 | 0.014543 | 0.014543 | 0.0 | 2.19 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.06 Other | | 0.04189 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 42 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 : 1568954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568954 -394.73335 -394.73335 28.666329 22.53871 -4.1325739 67.592851 -394.73335 0 1569000 -394.73338 -394.73338 0.58252841 4.6993192 1.5911418 -4.5428758 -394.73338 0 1569100 -394.73339 -394.73339 -0.83799624 -0.50044116 -1.0751609 -0.93838668 -394.73339 0 1569200 -394.73339 -394.73339 -0.0020500899 0.047013449 0.026512109 -0.079675827 -394.73339 0 1569300 -394.73339 -394.73339 -0.0010906712 -0.00088581313 -0.0013613884 -0.0010248119 -394.73339 0 1569400 -394.73339 -394.73339 -1.6101735e-06 -1.5020065e-06 -9.9508607e-07 -2.3334278e-06 -394.73339 0 1569473 -394.73339 -394.73339 -1.1167299e-08 -1.4475583e-08 -1.4997911e-08 -4.0284021e-09 -394.73339 0 Loop time of 1.25497 on 1 procs for 519 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.733351496 -394.733385668 -394.733385668 Force two-norm initial, final = 0.0866942 2.57505e-11 Force max component initial, final = 0.0813451 1.80507e-11 Final line search alpha, max atom move = 1 1.80507e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 91.07 Neigh | 0.011453 | 0.011453 | 0.011453 | 0.0 | 0.91 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 1.61 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.05 Other | | 0.07972 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 18 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 : 1569473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569473 -394.7392 -394.7392 -20.763766 -29.406301 -2.9395435 -29.945455 -394.7392 0 1569500 -394.73931 -394.73931 -5.2257713 -11.483576 -5.7165067 1.5227689 -394.73931 0 1569600 -394.73931 -394.73931 -0.0680135 -0.28984924 -0.07854197 0.16435072 -394.73931 0 1569700 -394.73931 -394.73931 -0.048485373 -0.040479125 -0.11263909 0.0076620951 -394.73931 0 1569800 -394.73931 -394.73931 0.011433149 0.012226536 0.018854815 0.0032180952 -394.73931 0 1569900 -394.73931 -394.73931 0.0015445737 0.0015800568 0.0015391259 0.0015145385 -394.73931 0 1570000 -394.73931 -394.73931 -3.2946271e-05 -0.00010391965 -0.00019623413 0.00020131496 -394.73931 0 1570078 -394.73931 -394.73931 -1.1153548e-06 -2.5620025e-06 -3.3199492e-06 2.5358872e-06 -394.73931 0 Loop time of 1.67176 on 1 procs for 605 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739198136 -394.739312011 -394.739312011 Force two-norm initial, final = 0.0600646 5.94024e-09 Force max component initial, final = 0.0360395 3.99532e-09 Final line search alpha, max atom move = 1 3.99532e-09 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 91.29 Neigh | 0.013093 | 0.013093 | 0.013093 | 0.0 | 0.78 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 1.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.1077 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570078 -394.75298 -394.75298 -52.905873 -52.062854 6.6346478 -113.28941 -394.75298 0 1570100 -394.75337 -394.75337 50.489263 57.460031 47.66078 46.346977 -394.75337 0 1570200 -394.75341 -394.75341 1.5155177 0.28221804 1.8225752 2.4417599 -394.75341 0 1570300 -394.75341 -394.75341 0.45664004 1.3624192 -0.33239677 0.33989766 -394.75341 0 1570400 -394.75341 -394.75341 0.12762256 0.12391793 0.18730884 0.071640922 -394.75341 0 1570500 -394.75341 -394.75341 -0.084077664 -0.060658685 -0.091691634 -0.099882673 -394.75341 0 1570600 -394.75341 -394.75341 0.00077502655 -0.01152239 0.0037367216 0.010110748 -394.75341 0 1570700 -394.75341 -394.75341 0.0022321611 0.002792166 0.00044507444 0.0034592429 -394.75341 0 1570800 -394.75341 -394.75341 -3.7665909e-05 -3.4245589e-05 -3.4543355e-05 -4.4208781e-05 -394.75341 0 1570900 -394.75341 -394.75341 4.6262551e-08 4.3990395e-08 3.8132955e-08 5.6664302e-08 -394.75341 0 1570990 -394.75341 -394.75341 1.101903e-08 1.4610658e-08 3.060786e-08 -1.2161427e-08 -394.75341 0 Loop time of 2.18481 on 1 procs for 912 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752984197 -394.753410887 -394.753410887 Force two-norm initial, final = 0.160754 4.35435e-11 Force max component initial, final = 0.136337 3.68283e-11 Final line search alpha, max atom move = 1 3.68283e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8612 | 1.8612 | 1.8612 | 0.0 | 85.19 Neigh | 0.016545 | 0.016545 | 0.016545 | 0.0 | 0.76 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 4.92 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.05 Other | | 0.1982 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 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 : 1570990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570990 -394.77492 -394.77492 -69.989126 -47.117206 19.241387 -182.09156 -394.77492 0 1571000 -394.77553 -394.77553 -50.233501 -20.979258 -104.65762 -25.063622 -394.77553 0 1571100 -394.77576 -394.77576 -0.089219283 3.0379206 0.84545091 -4.1510294 -394.77576 0 1571200 -394.77576 -394.77576 0.35447761 0.76956778 -0.22722657 0.52109163 -394.77576 0 1571300 -394.77576 -394.77576 0.23443342 -0.15640802 0.53553825 0.32417003 -394.77576 0 1571400 -394.77576 -394.77576 -0.023047742 0.0081120173 -0.060017203 -0.01723804 -394.77576 0 1571500 -394.77576 -394.77576 -0.0056228091 -0.0073312256 -0.0023046644 -0.0072325373 -394.77576 0 1571600 -394.77576 -394.77576 -0.0058498637 -0.0099872397 -0.0030319623 -0.004530389 -394.77576 0 1571700 -394.77576 -394.77576 0.015923203 0.049986145 0.027186296 -0.029402834 -394.77576 0 1571781 -394.77576 -394.77576 0.00067063811 0.00049050066 -0.00013038071 0.0016517944 -394.77576 0 Loop time of 2.19335 on 1 procs for 791 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.774920506 -394.775760743 -394.775760743 Force two-norm initial, final = 0.24021 2.08386e-06 Force max component initial, final = 0.219108 1.98762e-06 Final line search alpha, max atom move = 1 1.98762e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8196 | 1.8196 | 1.8196 | 0.0 | 82.96 Neigh | 0.020232 | 0.020232 | 0.020232 | 0.0 | 0.92 Comm | 0.062887 | 0.062887 | 0.062887 | 0.0 | 2.87 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.05 Other | | 0.2893 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571781 -394.80504 -394.80504 -80.079049 -28.780614 27.917349 -239.37388 -394.80504 0 1571800 -394.80614 -394.80614 1.4943404 11.009953 7.5231914 -14.050123 -394.80614 0 1571900 -394.8063 -394.8063 -0.79797833 6.7452948 -7.7530159 -1.3862139 -394.8063 0 1572000 -394.8063 -394.8063 0.50900555 0.84809733 0.41979861 0.25912072 -394.8063 0 1572100 -394.80631 -394.80631 0.084327054 -0.03589256 0.34258707 -0.053713351 -394.80631 0 1572200 -394.80631 -394.80631 0.0031192329 0.016251259 -0.0011775295 -0.0057160313 -394.80631 0 1572300 -394.80631 -394.80631 -3.4778925e-06 0.00010456814 -4.7943975e-05 -6.7057837e-05 -394.80631 0 1572400 -394.80631 -394.80631 -1.4887989e-06 -2.1562579e-06 -1.2135192e-06 -1.0966197e-06 -394.80631 0 1572455 -394.80631 -394.80631 -1.0651143e-07 6.7706473e-07 -5.8994795e-07 -4.0665108e-07 -394.80631 0 Loop time of 1.11528 on 1 procs for 674 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.805035743 -394.806305038 -394.806305038 Force two-norm initial, final = 0.306292 1.18863e-09 Force max component initial, final = 0.287985 8.14408e-10 Final line search alpha, max atom move = 1 8.14408e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89888 | 0.89888 | 0.89888 | 0.0 | 80.60 Neigh | 0.06248 | 0.06248 | 0.06248 | 0.0 | 5.60 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.1149 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 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 : 1572455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572455 -394.84307 -394.84307 -93.373124 -16.541519 28.122733 -291.70059 -394.84307 0 1572500 -394.84469 -394.84469 -18.394564 -24.851732 -18.011556 -12.320404 -394.84469 0 1572600 -394.8448 -394.8448 4.7582126 3.386802 7.4003896 3.4874462 -394.8448 0 1572700 -394.8448 -394.8448 0.17752318 0.080347657 0.24642063 0.20580126 -394.8448 0 1572787 -394.8448 -394.8448 0.0012136863 0.0007119465 0.0079432963 -0.005014184 -394.8448 0 Loop time of 0.394711 on 1 procs for 332 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 = -394.843071975 -394.844797201 -394.844797201 Force two-norm initial, final = 0.368512 1.15223e-05 Force max component initial, final = 0.350867 9.5514e-06 Final line search alpha, max atom move = 1 9.5514e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31942 | 0.31942 | 0.31942 | 0.0 | 80.92 Neigh | 0.032202 | 0.032202 | 0.032202 | 0.0 | 8.16 Comm | 0.012103 | 0.012103 | 0.012103 | 0.0 | 3.07 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.08 Other | | 0.03061 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 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 : 1572787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572787 -394.88873 -394.88873 -113.28577 -11.845692 20.554148 -348.56577 -394.88873 0 1572800 -394.89061 -394.89061 -50.063545 -37.66096 -69.848005 -42.68167 -394.89061 0 1572900 -394.89107 -394.89107 -0.67577833 -4.1351664 0.30550431 1.8023271 -394.89107 0 1573000 -394.89108 -394.89108 0.46856015 0.61982995 0.28714868 0.49870182 -394.89108 0 1573100 -394.89108 -394.89108 0.06672873 0.064168374 0.066214651 0.069803166 -394.89108 0 1573200 -394.89108 -394.89108 1.0214792e-05 -0.0016578013 -0.00028625925 0.001974705 -394.89108 0 1573300 -394.89108 -394.89108 1.1094771e-06 2.0295341e-06 2.5235943e-06 -1.2246972e-06 -394.89108 0 1573400 -394.89108 -394.89108 -6.3621755e-08 -7.649391e-08 -6.6822573e-08 -4.7548782e-08 -394.89108 0 1573500 -394.89108 -394.89108 -9.7632994e-09 -2.2359062e-09 -1.1122224e-08 -1.5931768e-08 -394.89108 0 1573600 -394.89108 -394.89108 -4.0489214e-08 -4.5929289e-08 -4.3372439e-08 -3.2165915e-08 -394.89108 0 1573700 -394.89108 -394.89108 -2.9321885e-09 -3.8983873e-09 -2.2327844e-09 -2.6653937e-09 -394.89108 0 1573800 -394.89108 -394.89108 1.0978994e-08 1.6840032e-08 9.0780248e-09 7.0189255e-09 -394.89108 0 1573900 -394.89108 -394.89108 2.2599937e-09 3.6210472e-09 -1.2385773e-09 4.3975112e-09 -394.89108 0 1573929 -394.89108 -394.89108 -4.947048e-09 2.3468152e-10 -5.9474208e-09 -9.1284047e-09 -394.89108 0 Loop time of 1.6026 on 1 procs for 1142 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.888729969 -394.891083563 -394.891083563 Force two-norm initial, final = 0.436958 1.37226e-11 Force max component initial, final = 0.419167 1.09787e-11 Final line search alpha, max atom move = 1 1.09787e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 85.47 Neigh | 0.064179 | 0.064179 | 0.064179 | 0.0 | 4.00 Comm | 0.040005 | 0.040005 | 0.040005 | 0.0 | 2.50 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.08 Other | | 0.1272 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23904 ave 23904 max 23904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23904 Ave neighs/atom = 206.069 Neighbor list builds = 114 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573929 -394.94273 -394.94273 -138.01203 1.9345774 9.6354587 -425.60611 -394.94273 0 1574000 -394.94614 -394.94614 -11.578822 7.6167232 -31.777045 -10.576143 -394.94614 0 1574100 -394.94624 -394.94624 -4.9014932 1.5153223 -10.210306 -6.0094958 -394.94624 0 1574200 -394.94624 -394.94624 0.029502061 -0.080182363 0.22063941 -0.051950865 -394.94624 0 1574300 -394.94624 -394.94624 -0.029804553 -0.055334814 0.048221775 -0.082300622 -394.94624 0 1574400 -394.94624 -394.94624 6.9485003e-06 2.8072151e-05 -5.1109897e-06 -2.1156599e-06 -394.94624 0 1574500 -394.94624 -394.94624 1.7682251e-06 1.5750175e-06 1.6806649e-06 2.0489929e-06 -394.94624 0 1574600 -394.94624 -394.94624 -6.5608745e-08 -5.2736279e-08 -4.0006438e-08 -1.0408352e-07 -394.94624 0 1574700 -394.94624 -394.94624 3.780972e-09 4.3667952e-09 -1.452355e-09 8.4284758e-09 -394.94624 0 1574711 -394.94624 -394.94624 -4.1757854e-09 -1.9415888e-09 -7.001562e-09 -3.5842053e-09 -394.94624 0 Loop time of 1.01567 on 1 procs for 782 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942727265 -394.946238222 -394.946238222 Force two-norm initial, final = 0.531232 1.06975e-11 Force max component initial, final = 0.511664 8.41364e-12 Final line search alpha, max atom move = 1 8.41364e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84717 | 0.84717 | 0.84717 | 0.0 | 83.41 Neigh | 0.051901 | 0.051901 | 0.051901 | 0.0 | 5.11 Comm | 0.040222 | 0.040222 | 0.040222 | 0.0 | 3.96 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.08 Other | | 0.07543 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23890 ave 23890 max 23890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23890 Ave neighs/atom = 205.948 Neighbor list builds = 64 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 : 1574711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574711 -395.00606 -395.00606 -103.8117 92.454332 16.211251 -420.10069 -395.00606 0 1574800 -395.00908 -395.00908 -4.8183876 -17.342547 9.1604954 -6.2731109 -395.00908 0 1574900 -395.0091 -395.0091 -0.16984517 -0.090845319 -0.17718542 -0.24150476 -395.0091 0 1575000 -395.0091 -395.0091 0.11697612 0.071858082 0.022026647 0.25704362 -395.0091 0 1575100 -395.0091 -395.0091 -0.20131743 -0.20947598 -0.25700191 -0.13747442 -395.0091 0 1575200 -395.0091 -395.0091 -0.069886394 -0.097795356 -0.065541193 -0.046322634 -395.0091 0 1575300 -395.0091 -395.0091 -0.047791787 -0.024240949 -0.0072761646 -0.11185825 -395.0091 0 1575400 -395.0091 -395.0091 -0.030084136 -0.030551408 -0.020684717 -0.039016283 -395.0091 0 1575500 -395.0091 -395.0091 -0.0045749049 -0.0045495614 -0.0037987008 -0.0053764525 -395.0091 0 1575600 -395.0091 -395.0091 -0.010202466 -0.015132166 -0.010292952 -0.0051822808 -395.0091 0 1575700 -395.0091 -395.0091 -0.00030031237 -0.00026870779 -0.00023969314 -0.00039253619 -395.0091 0 1575778 -395.0091 -395.0091 9.471285e-05 0.00010608561 9.5116691e-05 8.293625e-05 -395.0091 0 Loop time of 2.54043 on 1 procs for 1067 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.006058649 -395.009103856 -395.009103856 Force two-norm initial, final = 0.536033 2.17019e-07 Force max component initial, final = 0.504864 1.27429e-07 Final line search alpha, max atom move = 1 1.27429e-07 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1559 | 2.1559 | 2.1559 | 0.0 | 84.86 Neigh | 0.048863 | 0.048863 | 0.048863 | 0.0 | 1.92 Comm | 0.09457 | 0.09457 | 0.09457 | 0.0 | 3.72 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.05 Other | | 0.2397 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 74 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 : 1575778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575778 -395.06806 -395.06806 0.12978619 229.49957 43.673506 -272.78372 -395.06806 0 1575800 -395.06913 -395.06913 28.617628 37.102373 54.381865 -5.6313532 -395.06913 0 1575900 -395.06927 -395.06927 7.4663549 13.09678 2.1494694 7.1528152 -395.06927 0 1576000 -395.06927 -395.06927 1.478529 1.0784122 1.3507811 2.0063935 -395.06927 0 1576100 -395.06927 -395.06927 0.25607954 0.14473976 0.11555046 0.50794839 -395.06927 0 1576200 -395.06927 -395.06927 -0.12041219 -0.14500959 -0.11225398 -0.10397301 -395.06927 0 1576300 -395.06927 -395.06927 -8.63119e-05 0.00078464511 -0.00015603738 -0.00088754343 -395.06927 0 1576400 -395.06927 -395.06927 -2.5852969e-06 -2.101635e-06 -1.9659684e-05 1.4005428e-05 -395.06927 0 1576500 -395.06927 -395.06927 1.031712e-06 4.009678e-06 -1.7468492e-06 8.3230725e-07 -395.06927 0 1576600 -395.06927 -395.06927 -3.1109815e-08 -2.4512983e-08 -4.4982986e-08 -2.3833476e-08 -395.06927 0 1576700 -395.06927 -395.06927 2.4999942e-09 5.3716525e-09 4.3097873e-09 -2.1814571e-09 -395.06927 0 1576800 -395.06927 -395.06927 -1.1971203e-09 -1.474167e-09 -1.3694763e-09 -7.4771766e-10 -395.06927 0 1576831 -395.06927 -395.06927 5.0137428e-10 7.1289044e-11 2.6820638e-10 1.1646274e-09 -395.06927 0 Loop time of 1.91594 on 1 procs for 1053 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068057113 -395.069274707 -395.069274707 Force two-norm initial, final = 0.441171 1.61579e-12 Force max component initial, final = 0.327743 1.39976e-12 Final line search alpha, max atom move = 1 1.39976e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 83.66 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 1.17 Comm | 0.094012 | 0.094012 | 0.094012 | 0.0 | 4.91 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.1953 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23896 ave 23896 max 23896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23896 Ave neighs/atom = 206 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 : 1576831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576831 -395.11932 -395.11932 -3.8893009 160.69503 49.06356 -221.42649 -395.11932 0 1576900 -395.12011 -395.12011 -25.976482 -30.902075 -24.859138 -22.168232 -395.12011 0 1577000 -395.12013 -395.12013 -0.29948693 -0.49298631 -0.16054209 -0.24493239 -395.12013 0 1577100 -395.12013 -395.12013 -0.1469368 -0.22441368 -0.14554234 -0.070854379 -395.12013 0 1577200 -395.12013 -395.12013 0.00053550448 0.0070364894 0.012608071 -0.018038047 -395.12013 0 1577300 -395.12013 -395.12013 0.0045545822 0.0079850919 -0.0015881364 0.0072667911 -395.12013 0 1577400 -395.12013 -395.12013 0.00069746465 -8.7613516e-05 0.00037324172 0.0018067658 -395.12013 0 1577500 -395.12013 -395.12013 0.00025204681 8.5571891e-05 0.00055827313 0.00011229542 -395.12013 0 1577502 -395.12013 -395.12013 -3.2612543e-05 8.2835314e-05 1.5287008e-05 -0.00019595995 -395.12013 0 Loop time of 1.25156 on 1 procs for 671 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119324735 -395.120131467 -395.120131467 Force two-norm initial, final = 0.342009 2.64552e-07 Force max component initial, final = 0.266028 2.35497e-07 Final line search alpha, max atom move = 1 2.35497e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 84.78 Neigh | 0.054362 | 0.054362 | 0.054362 | 0.0 | 4.34 Comm | 0.038984 | 0.038984 | 0.038984 | 0.0 | 3.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.09621 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 1577502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577502 -395.16149 -395.16149 -52.507712 12.358565 48.465699 -218.3474 -395.16149 0 1577600 -395.16227 -395.16227 4.1362136 8.4914293 14.508885 -10.591674 -395.16227 0 1577700 -395.16228 -395.16228 0.23933974 0.0042627653 0.44311264 0.2706438 -395.16228 0 1577800 -395.16228 -395.16228 0.074225891 0.010495122 0.085374539 0.12680801 -395.16228 0 1577900 -395.16228 -395.16228 -0.051607174 -0.028725419 -0.1389646 0.012868496 -395.16228 0 1578000 -395.16228 -395.16228 -0.00055793547 0.0062570266 -0.0020664281 -0.0058644049 -395.16228 0 1578026 -395.16228 -395.16228 -0.0040862543 -0.0036729685 -0.0042553335 -0.004330461 -395.16228 0 Loop time of 0.819621 on 1 procs for 524 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161487867 -395.162278726 -395.162278726 Force two-norm initial, final = 0.278381 1.02095e-05 Force max component initial, final = 0.262317 5.20332e-06 Final line search alpha, max atom move = 1 5.20332e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7039 | 0.7039 | 0.7039 | 0.0 | 85.88 Neigh | 0.025054 | 0.025054 | 0.025054 | 0.0 | 3.06 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 2.45 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.07 Other | | 0.06986 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24047 ave 24047 max 24047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24047 Ave neighs/atom = 207.302 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 : 1578026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578026 -395.19749 -395.19749 -78.241348 -92.836738 52.237942 -194.12525 -395.19749 0 1578100 -395.19806 -395.19806 4.3601542 6.771285 0.74612278 5.5630547 -395.19806 0 1578200 -395.19809 -395.19809 -0.19876561 0.13016251 -0.26967149 -0.45678783 -395.19809 0 1578300 -395.19809 -395.19809 -0.010086645 -0.057824495 -0.10074357 0.12830813 -395.19809 0 1578400 -395.19809 -395.19809 0.044130173 0.11584188 0.011276968 0.005271672 -395.19809 0 1578500 -395.19809 -395.19809 0.0074811078 -0.020736731 0.008079064 0.03510099 -395.19809 0 1578600 -395.19809 -395.19809 0.0029404014 0.0029912746 0.0040208824 0.0018090473 -395.19809 0 1578639 -395.19809 -395.19809 -0.00032146984 -0.0033577713 0.00045848947 0.0019348723 -395.19809 0 Loop time of 0.945913 on 1 procs for 613 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.197485493 -395.198086752 -395.198086752 Force two-norm initial, final = 0.272664 5.16118e-06 Force max component initial, final = 0.23319 4.03318e-06 Final line search alpha, max atom move = 1 4.03318e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.804 | 0.804 | 0.804 | 0.0 | 85.00 Neigh | 0.04408 | 0.04408 | 0.04408 | 0.0 | 4.66 Comm | 0.031515 | 0.031515 | 0.031515 | 0.0 | 3.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.07 Other | | 0.06553 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 77 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 : 1578639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578639 -395.22685 -395.22685 -88.255039 -177.66901 53.684761 -140.78087 -395.22685 0 1578700 -395.22712 -395.22712 -12.173612 -15.588316 -14.930709 -6.0018118 -395.22712 0 1578800 -395.22712 -395.22712 -0.010111241 -0.052606733 0.053390376 -0.031117366 -395.22712 0 1578900 -395.22712 -395.22712 0.00029519771 0.024966982 -0.015511201 -0.0085701882 -395.22712 0 1579000 -395.22712 -395.22712 0.0020378266 0.0021287763 0.0021701568 0.0018145468 -395.22712 0 1579100 -395.22712 -395.22712 4.1472803e-09 -2.3155237e-07 3.2430965e-07 -8.0315443e-08 -395.22712 0 1579200 -395.22712 -395.22712 2.9948229e-09 -1.1384442e-09 1.0077279e-08 4.5634087e-11 -395.22712 0 1579244 -395.22712 -395.22712 -5.2651457e-10 -2.5327523e-10 -4.3203059e-10 -8.9423789e-10 -395.22712 0 Loop time of 1.2879 on 1 procs for 605 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.226846941 -395.227121979 -395.227121979 Force two-norm initial, final = 0.282335 2.54825e-12 Force max component initial, final = 0.21339 1.07401e-12 Final line search alpha, max atom move = 1 1.07401e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 90.12 Neigh | 0.013534 | 0.013534 | 0.013534 | 0.0 | 1.05 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 1.65 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.05 Other | | 0.09167 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4878 ave 4878 max 4878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 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 : 1579244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579244 -395.24541 -395.24541 -80.09162 -233.21515 56.802144 -63.861853 -395.24541 0 1579300 -395.24549 -395.24549 0.93796117 1.5214315 -0.1386207 1.4310728 -395.24549 0 1579400 -395.24549 -395.24549 0.016056693 0.38576906 -0.83874315 0.50114416 -395.24549 0 1579500 -395.24549 -395.24549 -0.39776078 0.52640778 -0.81925854 -0.90043158 -395.24549 0 1579600 -395.24549 -395.24549 0.50175661 0.48232555 0.50879111 0.51415317 -395.24549 0 1579700 -395.24549 -395.24549 0.061667591 -0.14407152 0.017753579 0.31132071 -395.24549 0 1579800 -395.24549 -395.24549 -0.0040035322 0.017054511 0.041145176 -0.070210284 -395.24549 0 1579862 -395.24549 -395.24549 0.0078134501 -0.00041759935 0.02737471 -0.0035167605 -395.24549 0 Loop time of 0.979384 on 1 procs for 618 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245413575 -395.245491344 -395.245491344 Force two-norm initial, final = 0.298523 3.55948e-05 Force max component initial, final = 0.280066 3.28642e-05 Final line search alpha, max atom move = 1 3.28642e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85249 | 0.85249 | 0.85249 | 0.0 | 87.04 Neigh | 0.0069268 | 0.0069268 | 0.0069268 | 0.0 | 0.71 Comm | 0.032036 | 0.032036 | 0.032036 | 0.0 | 3.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.07 Other | | 0.08711 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579862 -395.24822 -395.24822 -26.540342 -183.94039 66.010739 38.308621 -395.24822 0 1579900 -395.24836 -395.24836 0.015912886 0.083066079 0.48909988 -0.5244273 -395.24836 0 1580000 -395.24836 -395.24836 0.19021827 -0.55158203 -0.13031837 1.2525552 -395.24836 0 1580100 -395.24836 -395.24836 -0.24189 0.72807679 -0.074007662 -1.3797391 -395.24836 0 1580200 -395.24836 -395.24836 -0.13162302 -0.32687884 -0.082418115 0.014427903 -395.24836 0 1580300 -395.24836 -395.24836 -0.22187358 -0.14840368 -0.47551049 -0.041706559 -395.24836 0 1580400 -395.24836 -395.24836 -0.0017042452 -0.032722729 0.034864247 -0.0072542541 -395.24836 0 1580500 -395.24836 -395.24836 -0.0010406325 -0.0036767128 -0.0055253296 0.0060801449 -395.24836 0 1580600 -395.24836 -395.24836 -0.00010484359 -0.00010384375 -0.00010627739 -0.00010440963 -395.24836 0 1580700 -395.24836 -395.24836 3.6413496e-07 4.6625614e-07 1.7863215e-07 4.475166e-07 -395.24836 0 1580800 -395.24836 -395.24836 -4.6958483e-09 -6.1078799e-09 -4.2852154e-09 -3.6944497e-09 -395.24836 0 1580900 -395.24836 -395.24836 2.1147665e-09 1.8901205e-09 -9.4540281e-10 5.3995817e-09 -395.24836 0 1580909 -395.24836 -395.24836 -1.2237705e-09 -1.1799561e-09 -8.4215892e-10 -1.6491964e-09 -395.24836 0 Loop time of 1.66829 on 1 procs for 1047 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248216938 -395.248360635 -395.248360635 Force two-norm initial, final = 0.241522 3.07872e-12 Force max component initial, final = 0.220869 1.98009e-12 Final line search alpha, max atom move = 1 1.98009e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 86.74 Neigh | 0.0078332 | 0.0078332 | 0.0078332 | 0.0 | 0.47 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 2.71 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.07 Other | | 0.1666 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4886 ave 4886 max 4886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 1580909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580909 -395.23316 -395.23316 44.192371 -58.515204 57.742908 133.34941 -395.23316 0 1581000 -395.23355 -395.23355 0.59384567 0.78285372 0.24066945 0.75801384 -395.23355 0 1581100 -395.23355 -395.23355 0.27724816 0.016445976 0.68746933 0.12782916 -395.23355 0 1581200 -395.23355 -395.23355 0.31899016 0.23950693 0.16920331 0.54826024 -395.23355 0 1581300 -395.23355 -395.23355 0.065237437 0.074874236 0.03966456 0.081173514 -395.23355 0 1581400 -395.23355 -395.23355 0.0031393933 0.0035415806 0.0031329021 0.0027436973 -395.23355 0 1581500 -395.23355 -395.23355 0.0019481134 -0.00031923996 0.0032388836 0.0029246965 -395.23355 0 1581600 -395.23355 -395.23355 0.0003959294 -0.00065479593 0.0024690316 -0.00062644749 -395.23355 0 1581700 -395.23355 -395.23355 5.5682844e-08 -8.9644744e-06 1.1884019e-05 -2.7524959e-06 -395.23355 0 1581800 -395.23355 -395.23355 -6.0051966e-10 2.8803678e-09 -4.6783589e-09 -3.567865e-12 -395.23355 0 1581841 -395.23355 -395.23355 2.3194575e-09 2.3272548e-09 1.8066535e-09 2.8244643e-09 -395.23355 0 Loop time of 1.42578 on 1 procs for 932 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.233162918 -395.233554774 -395.233554774 Force two-norm initial, final = 0.198013 6.47906e-12 Force max component initial, final = 0.160117 3.39121e-12 Final line search alpha, max atom move = 1 3.39121e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 84.95 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 1.65 Comm | 0.049596 | 0.049596 | 0.049596 | 0.0 | 3.48 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.07 Other | | 0.1402 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 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 : 1581841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581841 -395.27737 -395.27737 -181.624 -104.18934 -119.59925 -321.0834 -395.27737 0 1581900 -395.27867 -395.27867 -14.148005 5.0148698 -25.19771 -22.261175 -395.27867 0 1582000 -395.27871 -395.27871 -1.7183208 -1.4412287 -1.8690131 -1.8447208 -395.27871 0 1582100 -395.27871 -395.27871 0.060327755 -0.24748352 0.28037463 0.14809215 -395.27871 0 1582200 -395.27871 -395.27871 0.025503171 -0.029434321 0.12055598 -0.014612141 -395.27871 0 1582300 -395.27871 -395.27871 0.00093487287 0.0016695042 0.0012308544 -9.5739943e-05 -395.27871 0 1582400 -395.27871 -395.27871 7.5045825e-06 -4.2730592e-05 -0.00014534119 0.00021058553 -395.27871 0 1582500 -395.27871 -395.27871 3.6710563e-09 2.026862e-06 -3.5162133e-06 1.5003645e-06 -395.27871 0 1582599 -395.27871 -395.27871 -1.1198273e-08 -1.4834185e-08 -6.2086586e-10 -1.8139767e-08 -395.27871 0 Loop time of 1.79162 on 1 procs for 758 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27736727 -395.278711598 -395.278711598 Force two-norm initial, final = 0.442124 3.06189e-11 Force max component initial, final = 0.385559 2.17826e-11 Final line search alpha, max atom move = 1 2.17826e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 86.79 Neigh | 0.068007 | 0.068007 | 0.068007 | 0.0 | 3.80 Comm | 0.036383 | 0.036383 | 0.036383 | 0.0 | 2.03 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.1313 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 Neighbor list builds = 68 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 : 1582599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582599 -395.24979 -395.24979 79.612363 9.8705408 51.787691 177.17886 -395.24979 0 1582600 -395.24981 -395.24981 -55.406998 -93.354261 -67.785224 -5.0815109 -395.24981 0 1582700 -395.2503 -395.2503 -2.0771883 1.5015634 -6.8776651 -0.85546332 -395.2503 0 1582800 -395.25031 -395.25031 -0.24708747 0.087103102 -0.33474554 -0.49361997 -395.25031 0 1582900 -395.25031 -395.25031 -0.10030112 0.11480114 -0.17227345 -0.24343104 -395.25031 0 1583000 -395.25031 -395.25031 -0.0077033953 0.13786941 -0.20010347 0.039123869 -395.25031 0 1583100 -395.25031 -395.25031 0.0036206263 0.0027677233 0.0053643118 0.0027298437 -395.25031 0 1583200 -395.25031 -395.25031 0.00010220792 -0.00062605813 0.001017476 -8.4794062e-05 -395.25031 0 1583300 -395.25031 -395.25031 -3.1052697e-06 -2.1256347e-05 2.3508316e-05 -1.1567778e-05 -395.25031 0 1583400 -395.25031 -395.25031 -1.9635183e-08 -1.4682475e-08 -1.373805e-08 -3.0485023e-08 -395.25031 0 1583409 -395.25031 -395.25031 -7.7975014e-09 1.2059222e-08 1.3927783e-08 -4.937951e-08 -395.25031 0 Loop time of 1.34042 on 1 procs for 810 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.249794717 -395.250308823 -395.250308823 Force two-norm initial, final = 0.23267 6.38837e-11 Force max component initial, final = 0.212707 5.92785e-11 Final line search alpha, max atom move = 1 5.92785e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 86.68 Neigh | 0.060777 | 0.060777 | 0.060777 | 0.0 | 4.53 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 1.97 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.0903 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583409 -395.20694 -395.20694 112.49163 50.879709 27.19809 259.39709 -395.20694 0 1583500 -395.20793 -395.20793 -0.58299938 -2.685433 1.6091664 -0.67273162 -395.20793 0 1583600 -395.20793 -395.20793 -0.70896125 -0.93412154 -0.58406969 -0.60869251 -395.20793 0 1583700 -395.20793 -395.20793 0.033130014 -0.086589684 0.091101167 0.094878558 -395.20793 0 1583800 -395.20793 -395.20793 -0.0094060003 -0.0082554874 -0.010567695 -0.0093948184 -395.20793 0 1583900 -395.20793 -395.20793 -3.0382133e-05 -1.5964362e-05 -4.5015716e-05 -3.0166321e-05 -395.20793 0 1584000 -395.20793 -395.20793 -7.8688673e-06 -5.3099546e-06 -2.412257e-06 -1.588439e-05 -395.20793 0 1584100 -395.20793 -395.20793 -5.9212063e-08 -1.8202952e-07 3.1806375e-08 -2.7413043e-08 -395.20793 0 1584200 -395.20793 -395.20793 -1.3246508e-08 -4.0788182e-08 1.5577501e-08 -1.4528842e-08 -395.20793 0 1584266 -395.20793 -395.20793 -1.8655976e-09 -2.5339075e-09 -1.4389301e-09 -1.6239552e-09 -395.20793 0 Loop time of 1.94656 on 1 procs for 857 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.206938128 -395.207928984 -395.207928984 Force two-norm initial, final = 0.332001 4.51167e-12 Force max component initial, final = 0.311443 3.04284e-12 Final line search alpha, max atom move = 1 3.04284e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6733 | 1.6733 | 1.6733 | 0.0 | 85.96 Neigh | 0.089022 | 0.089022 | 0.089022 | 0.0 | 4.57 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 2.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.05 Other | | 0.1435 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23911 ave 23911 max 23911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23911 Ave neighs/atom = 206.129 Neighbor list builds = 60 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 : 1584266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584266 -395.15805 -395.15805 155.55218 112.24621 1.1453769 353.26494 -395.15805 0 1584300 -395.15967 -395.15967 -48.757534 -32.294641 -15.182169 -98.795793 -395.15967 0 1584400 -395.15979 -395.15979 0.00075581197 1.4316064 -2.6281199 1.1987809 -395.15979 0 1584500 -395.1598 -395.1598 -0.16634054 -0.44484674 -0.065249326 0.01107444 -395.1598 0 1584600 -395.1598 -395.1598 -0.15130188 -0.2189794 0.098034051 -0.33296031 -395.1598 0 1584700 -395.1598 -395.1598 -0.00087574188 0.00085647121 -0.0068813481 0.0033976512 -395.1598 0 1584800 -395.1598 -395.1598 1.3531285e-05 0.00023542444 -3.9972373e-05 -0.00015485821 -395.1598 0 1584900 -395.1598 -395.1598 -5.014289e-06 -2.3287834e-06 -4.2829812e-05 3.0115729e-05 -395.1598 0 1585000 -395.1598 -395.1598 6.8533039e-07 1.3265218e-06 1.0332618e-07 6.2614322e-07 -395.1598 0 1585100 -395.1598 -395.1598 -1.3759907e-08 -3.6978665e-08 -6.8664496e-09 2.5653921e-09 -395.1598 0 1585200 -395.1598 -395.1598 -5.0819142e-09 -1.6317576e-09 -1.2774026e-08 -8.3995917e-10 -395.1598 0 1585244 -395.1598 -395.1598 -3.7378717e-09 -4.0934975e-09 -4.1931289e-09 -2.9269888e-09 -395.1598 0 Loop time of 2.22742 on 1 procs for 978 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158049795 -395.159796738 -395.159796738 Force two-norm initial, final = 0.4602 1.07357e-11 Force max component initial, final = 0.42421 5.03714e-12 Final line search alpha, max atom move = 1 5.03714e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9282 | 1.9282 | 1.9282 | 0.0 | 86.56 Neigh | 0.086987 | 0.086987 | 0.086987 | 0.0 | 3.91 Comm | 0.063182 | 0.063182 | 0.063182 | 0.0 | 2.84 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.1479 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 89 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 : 1585244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585244 -395.11062 -395.11062 115.25903 87.839109 -31.614239 289.55221 -395.11062 0 1585300 -395.11165 -395.11165 14.124974 6.4818271 22.254512 13.638583 -395.11165 0 1585400 -395.11169 -395.11169 0.25441504 0.10420016 0.36182983 0.29721513 -395.11169 0 1585500 -395.11169 -395.11169 0.3302228 0.26003097 0.51952288 0.21111457 -395.11169 0 1585600 -395.11169 -395.11169 -0.028278376 0.15213854 0.012970944 -0.24994461 -395.11169 0 1585700 -395.11169 -395.11169 0.011089356 0.044452032 -0.031959293 0.020775329 -395.11169 0 1585800 -395.11169 -395.11169 0.00056890528 0.001161661 -0.00043016554 0.00097522041 -395.11169 0 1585900 -395.11169 -395.11169 0.010924884 0.012587283 0.015679318 0.0045080514 -395.11169 0 1586000 -395.11169 -395.11169 -0.00018041439 -0.0001735683 -0.00016218604 -0.00020548884 -395.11169 0 1586039 -395.11169 -395.11169 -6.2682028e-06 -5.6485768e-06 -5.9124084e-06 -7.2436233e-06 -395.11169 0 Loop time of 1.85244 on 1 procs for 795 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11061724 -395.111693359 -395.111693359 Force two-norm initial, final = 0.376463 1.88261e-08 Force max component initial, final = 0.34778 8.69945e-09 Final line search alpha, max atom move = 1 8.69945e-09 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 80.21 Neigh | 0.079452 | 0.079452 | 0.079452 | 0.0 | 4.29 Comm | 0.082541 | 0.082541 | 0.082541 | 0.0 | 4.46 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05 Other | | 0.2036 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586039 -395.06435 -395.06435 56.675921 30.138802 -60.366066 200.25503 -395.06435 0 1586100 -395.06479 -395.06479 -1.102437 2.7432242 -8.6900056 2.6394705 -395.06479 0 1586200 -395.0648 -395.0648 -1.9894268 -2.3580231 -5.1807056 1.5704483 -395.0648 0 1586300 -395.0648 -395.0648 -1.5592324 -1.9673786 -2.3052807 -0.40503784 -395.0648 0 1586400 -395.0648 -395.0648 3.5755865 4.5410681 3.9381431 2.2475483 -395.0648 0 1586500 -395.0648 -395.0648 0.031850485 0.024177295 0.045795312 0.025578847 -395.0648 0 1586600 -395.0648 -395.0648 -0.00036039367 0.00010434045 -0.0013288647 0.00014334324 -395.0648 0 1586700 -395.0648 -395.0648 -5.4722336e-05 -0.0003175364 3.186828e-05 0.00012150111 -395.0648 0 1586800 -395.0648 -395.0648 -4.5071569e-05 3.0494788e-05 -0.00012544011 -4.026938e-05 -395.0648 0 1586900 -395.0648 -395.0648 -4.6805524e-09 -3.3568058e-09 -7.4049298e-09 -3.2799216e-09 -395.0648 0 1586909 -395.0648 -395.0648 -4.0780829e-09 -1.2207134e-08 3.931237e-09 -3.9583521e-09 -395.0648 0 Loop time of 1.70824 on 1 procs for 870 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.064352513 -395.064800112 -395.064800112 Force two-norm initial, final = 0.259741 1.70735e-11 Force max component initial, final = 0.240565 1.46651e-11 Final line search alpha, max atom move = 1 1.46651e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 85.83 Neigh | 0.055385 | 0.055385 | 0.055385 | 0.0 | 3.24 Comm | 0.045269 | 0.045269 | 0.045269 | 0.0 | 2.65 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.05 Other | | 0.1403 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 44 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 : 1586909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586909 -395.02207 -395.02207 26.232968 -6.1908362 -72.705577 157.59532 -395.02207 0 1587000 -395.02229 -395.02229 -0.93629813 -2.1812841 -1.130726 0.5031157 -395.02229 0 1587100 -395.0223 -395.0223 -0.016225601 -0.0036938266 0.014241227 -0.059224203 -395.0223 0 1587200 -395.0223 -395.0223 -0.020568 -0.054453702 -0.012577284 0.005326986 -395.0223 0 1587300 -395.0223 -395.0223 0.00029478331 0.0063470229 -0.003247382 -0.002215291 -395.0223 0 1587400 -395.0223 -395.0223 5.7470497e-07 -5.4794295e-06 3.7219023e-07 6.8313542e-06 -395.0223 0 1587500 -395.0223 -395.0223 6.3464897e-08 -4.403512e-07 -1.7525126e-08 6.4827102e-07 -395.0223 0 1587600 -395.0223 -395.0223 3.5025899e-08 4.2523926e-08 1.5138304e-08 4.7415468e-08 -395.0223 0 1587651 -395.0223 -395.0223 3.2309419e-09 3.0177297e-09 4.0622755e-09 2.6128206e-09 -395.0223 0 Loop time of 1.67398 on 1 procs for 742 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.022068768 -395.022296338 -395.022296338 Force two-norm initial, final = 0.211477 7.97214e-12 Force max component initial, final = 0.189334 4.88134e-12 Final line search alpha, max atom move = 1 4.88134e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 87.17 Neigh | 0.015774 | 0.015774 | 0.015774 | 0.0 | 0.94 Comm | 0.03977 | 0.03977 | 0.03977 | 0.0 | 2.38 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.1583 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587651 -394.98829 -394.98829 25.579312 -13.124586 -53.431196 143.29372 -394.98829 0 1587700 -394.98843 -394.98843 -5.5414979 -2.7981181 -7.8576711 -5.9687044 -394.98843 0 1587800 -394.98844 -394.98844 0.59034925 1.8268508 -2.5414206 2.4856175 -394.98844 0 1587900 -394.98844 -394.98844 -0.16889831 -0.24534699 -0.1484089 -0.11293903 -394.98844 0 1588000 -394.98844 -394.98844 0.00016892912 -0.0012935947 -0.00013532983 0.0019357119 -394.98844 0 1588100 -394.98844 -394.98844 -8.5933097e-07 1.3412204e-06 -2.8910342e-06 -1.0281791e-06 -394.98844 0 1588200 -394.98844 -394.98844 -4.9737403e-10 -1.1296559e-09 6.040521e-10 -9.6651833e-10 -394.98844 0 1588218 -394.98844 -394.98844 -1.5320947e-09 6.9231002e-10 -8.7237187e-09 3.4351246e-09 -394.98844 0 Loop time of 1.08688 on 1 procs for 567 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988293264 -394.988444237 -394.988444237 Force two-norm initial, final = 0.185888 1.14607e-11 Force max component initial, final = 0.17216 1.04829e-11 Final line search alpha, max atom move = 1 1.04829e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90091 | 0.90091 | 0.90091 | 0.0 | 82.89 Neigh | 0.050973 | 0.050973 | 0.050973 | 0.0 | 4.69 Comm | 0.037896 | 0.037896 | 0.037896 | 0.0 | 3.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.09626 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23909 ave 23909 max 23909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23909 Ave neighs/atom = 206.112 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 : 1588218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588218 -394.96703 -394.96703 50.555352 7.0392599 -1.6220604 146.24886 -394.96703 0 1588300 -394.96716 -394.96716 -2.0556351 -0.029758934 -1.755017 -4.3821294 -394.96716 0 1588400 -394.96716 -394.96716 0.098810261 0.10219574 0.10345801 0.090777032 -394.96716 0 1588500 -394.96716 -394.96716 0.1840203 0.20304062 0.11537162 0.23364865 -394.96716 0 1588600 -394.96716 -394.96716 0.12305172 0.14713828 0.10479907 0.11721781 -394.96716 0 1588700 -394.96716 -394.96716 0.016418781 0.0065484069 0.032620219 0.010087718 -394.96716 0 1588800 -394.96716 -394.96716 -3.1719992e-06 3.3045146e-06 1.6091743e-06 -1.4429687e-05 -394.96716 0 1588811 -394.96716 -394.96716 2.1083643e-05 -5.9447509e-05 6.4462701e-05 5.8235737e-05 -394.96716 0 Loop time of 1.62749 on 1 procs for 593 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.967027325 -394.967161467 -394.967161467 Force two-norm initial, final = 0.176964 1.49466e-07 Force max component initial, final = 0.175719 7.74642e-08 Final line search alpha, max atom move = 1 7.74642e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3904 | 1.3904 | 1.3904 | 0.0 | 85.43 Neigh | 0.045057 | 0.045057 | 0.045057 | 0.0 | 2.77 Comm | 0.054266 | 0.054266 | 0.054266 | 0.0 | 3.33 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.137 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23893 ave 23893 max 23893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23893 Ave neighs/atom = 205.974 Neighbor list builds = 42 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 : 1588811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588811 -394.96037 -394.96037 75.215085 28.572139 55.304091 141.76902 -394.96037 0 1588900 -394.96048 -394.96048 0.10267911 -4.634525 -6.8629811 11.805543 -394.96048 0 1589000 -394.96048 -394.96048 -0.015475282 -0.007991787 -0.21501818 0.17658412 -394.96048 0 1589100 -394.96048 -394.96048 0.011176838 0.010119524 0.006668962 0.016742029 -394.96048 0 1589200 -394.96048 -394.96048 0.00078172895 0.00079391392 0.00089444852 0.00065682441 -394.96048 0 1589300 -394.96048 -394.96048 3.9584621e-07 9.319742e-07 -2.1440142e-08 2.7700456e-07 -394.96048 0 1589400 -394.96048 -394.96048 -3.0512538e-09 -2.0000293e-09 -1.9288039e-09 -5.2249283e-09 -394.96048 0 1589480 -394.96048 -394.96048 -2.1390429e-09 -6.4891236e-09 -1.2909856e-09 1.3629804e-09 -394.96048 0 Loop time of 1.74125 on 1 procs for 669 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960365535 -394.960477976 -394.960477976 Force two-norm initial, final = 0.18675 8.95063e-12 Force max component initial, final = 0.170351 7.79845e-12 Final line search alpha, max atom move = 1 7.79845e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 86.93 Neigh | 0.06267 | 0.06267 | 0.06267 | 0.0 | 3.60 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 1.37 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.1401 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23869 ave 23869 max 23869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23869 Ave neighs/atom = 205.767 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589480 -394.96748 -394.96748 75.512427 23.448243 95.255629 107.83341 -394.96748 0 1589500 -394.96753 -394.96753 -3.612189 -7.5685504 -19.980291 16.712274 -394.96753 0 1589600 -394.96755 -394.96755 0.038252806 0.13313453 -0.12912965 0.11075354 -394.96755 0 1589700 -394.96755 -394.96755 0.06156317 0.14906153 0.025936732 0.0096912455 -394.96755 0 1589800 -394.96755 -394.96755 0.007426206 0.018956018 -0.050709173 0.054031773 -394.96755 0 1589900 -394.96755 -394.96755 -0.0033460944 -0.0027397809 -0.0037119775 -0.0035865247 -394.96755 0 1590000 -394.96755 -394.96755 -1.9575774e-06 2.1569153e-05 -4.3249484e-05 1.5807599e-05 -394.96755 0 1590011 -394.96755 -394.96755 1.9388896e-05 7.0050253e-06 4.6930616e-05 4.2310472e-06 -394.96755 0 Loop time of 0.601926 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.967483466 -394.967550564 -394.967550564 Force two-norm initial, final = 0.175866 5.7415e-08 Force max component initial, final = 0.129589 5.64013e-08 Final line search alpha, max atom move = 1 5.64013e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52047 | 0.52047 | 0.52047 | 0.0 | 86.47 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.79 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.76 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.08 Other | | 0.0474 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23873 ave 23873 max 23873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23873 Ave neighs/atom = 205.802 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590011 -394.98538 -394.98538 41.220672 -15.254935 99.954852 38.962098 -394.98538 0 1590100 -394.98545 -394.98545 0.46701565 0.12237554 0.63396754 0.64470387 -394.98545 0 1590200 -394.98545 -394.98545 0.33016147 -0.06911912 0.40152071 0.65808282 -394.98545 0 1590300 -394.98545 -394.98545 0.19088226 0.31029682 -0.14613609 0.40848604 -394.98545 0 1590400 -394.98545 -394.98545 0.08948779 -0.19460561 -0.015064702 0.47813368 -394.98545 0 1590500 -394.98545 -394.98545 0.051300706 0.034199967 0.040955865 0.078746285 -394.98545 0 1590600 -394.98545 -394.98545 0.003536898 -0.020677154 0.019731035 0.011556813 -394.98545 0 1590700 -394.98545 -394.98545 -0.0018033973 0.024018211 0.015384962 -0.044813365 -394.98545 0 1590796 -394.98545 -394.98545 5.8202066e-05 -0.00052474327 0.00024810647 0.000451243 -394.98545 0 Loop time of 1.2178 on 1 procs for 785 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.985378614 -394.985449225 -394.985449225 Force two-norm initial, final = 0.132844 2.83673e-06 Force max component initial, final = 0.120134 6.30759e-07 Final line search alpha, max atom move = 1 6.30759e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 88.92 Neigh | 0.0045116 | 0.0045116 | 0.0045116 | 0.0 | 0.37 Comm | 0.039558 | 0.039558 | 0.039558 | 0.0 | 3.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.0899 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23877 ave 23877 max 23877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23877 Ave neighs/atom = 205.836 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 : 1590796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590796 -395.01035 -395.01035 -14.661949 -68.04617 76.683504 -52.623182 -395.01035 0 1590800 -395.01046 -395.01046 174.53482 265.36781 83.046735 175.18992 -395.01046 0 1590900 -395.01063 -395.01063 0.62653798 0.7209708 0.59358113 0.56506202 -395.01063 0 1591000 -395.01063 -395.01063 -0.0060246163 0.0042046539 0.061718159 -0.083996661 -395.01063 0 1591100 -395.01063 -395.01063 -0.0052639451 -0.00017339543 0.024274533 -0.039892973 -395.01063 0 1591200 -395.01063 -395.01063 0.00010507507 8.5731468e-05 0.00012539896 0.0001040948 -395.01063 0 1591300 -395.01063 -395.01063 -7.4149486e-08 -1.483845e-07 -6.4038435e-09 -6.7660115e-08 -395.01063 0 1591400 -395.01063 -395.01063 -9.1438274e-10 -1.0927489e-09 -2.2408668e-09 5.9046754e-10 -395.01063 0 1591495 -395.01063 -395.01063 8.5589296e-10 9.5678861e-10 8.1418191e-10 7.9670835e-10 -395.01063 0 Loop time of 0.833287 on 1 procs for 699 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 = -395.010352062 -395.01062861 -395.01062861 Force two-norm initial, final = 0.146434 2.09969e-12 Force max component initial, final = 0.092168 1.15006e-12 Final line search alpha, max atom move = 1 1.15006e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72916 | 0.72916 | 0.72916 | 0.0 | 87.50 Neigh | 0.01261 | 0.01261 | 0.01261 | 0.0 | 1.51 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 2.60 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.09 Other | | 0.06896 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591495 -395.03967 -395.03967 -84.297035 -119.96199 39.924904 -172.85402 -395.03967 0 1591500 -395.04023 -395.04023 -181.34671 18.530425 -198.06166 -364.50891 -395.04023 0 1591600 -395.04066 -395.04066 2.7814291 2.8320401 2.7703605 2.7418868 -395.04066 0 1591700 -395.04068 -395.04068 -1.7387252 -3.0857209 -1.3564826 -0.77397206 -395.04068 0 1591800 -395.04068 -395.04068 -0.37662846 0.029266434 -0.27447786 -0.88467394 -395.04068 0 1591900 -395.04068 -395.04068 0.049802131 0.67736847 -0.31388034 -0.21408174 -395.04068 0 1592000 -395.04068 -395.04068 0.013243763 0.018042579 0.0062442466 0.015444462 -395.04068 0 1592100 -395.04068 -395.04068 0.010353295 0.011562073 0.0064300219 0.013067791 -395.04068 0 1592200 -395.04068 -395.04068 -8.4668605e-06 0.00052628422 -0.00015948711 -0.0003921977 -395.04068 0 1592300 -395.04068 -395.04068 1.0009498e-06 1.2521875e-06 1.4725799e-06 2.78082e-07 -395.04068 0 1592400 -395.04068 -395.04068 2.1175832e-09 1.7339398e-09 -6.4524044e-09 1.1071214e-08 -395.04068 0 1592416 -395.04068 -395.04068 -5.6121447e-09 -4.4268612e-09 -2.1305003e-08 8.8954306e-09 -395.04068 0 Loop time of 1.53205 on 1 procs for 921 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039674483 -395.040680264 -395.040680264 Force two-norm initial, final = 0.269429 2.89257e-11 Force max component initial, final = 0.207745 2.55955e-11 Final line search alpha, max atom move = 1 2.55955e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 86.79 Neigh | 0.048328 | 0.048328 | 0.048328 | 0.0 | 3.15 Comm | 0.030033 | 0.030033 | 0.030033 | 0.0 | 1.96 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1229 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 77 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 : 1592416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592416 -395.07323 -395.07323 -136.24162 -133.98089 -1.6714597 -273.07252 -395.07323 0 1592500 -395.07493 -395.07493 -18.823215 -16.694401 -29.335644 -10.439601 -395.07493 0 1592600 -395.07497 -395.07497 -0.62115897 -1.112973 -1.093693 0.34318912 -395.07497 0 1592700 -395.07497 -395.07497 0.79151018 1.287164 1.0294282 0.057938324 -395.07497 0 1592800 -395.07497 -395.07497 0.20394341 0.049650131 0.20636474 0.35581538 -395.07497 0 1592900 -395.07497 -395.07497 0.04772238 -0.033036388 0.13118435 0.045019184 -395.07497 0 1593000 -395.07497 -395.07497 0.030105828 0.052842009 0.022904928 0.014570546 -395.07497 0 1593100 -395.07497 -395.07497 0.0031883645 0.008134999 0.00091572848 0.00051436588 -395.07497 0 1593200 -395.07497 -395.07497 4.4981556e-05 2.8282594e-05 7.0387123e-05 3.6274949e-05 -395.07497 0 1593300 -395.07497 -395.07497 -2.9951139e-08 -2.4583779e-08 -2.9162473e-08 -3.6107166e-08 -395.07497 0 1593347 -395.07497 -395.07497 6.0894892e-10 -1.5399255e-08 2.0838076e-08 -3.6119749e-09 -395.07497 0 Loop time of 1.7514 on 1 procs for 931 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07322779 -395.074973119 -395.074973119 Force two-norm initial, final = 0.380331 4.45053e-11 Force max component initial, final = 0.328122 2.5028e-11 Final line search alpha, max atom move = 1 2.5028e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 87.12 Neigh | 0.077037 | 0.077037 | 0.077037 | 0.0 | 4.40 Comm | 0.034154 | 0.034154 | 0.034154 | 0.0 | 1.95 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1131 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1593347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593347 -395.10639 -395.10639 -101.02624 -52.463199 -39.710671 -210.90486 -395.10639 0 1593400 -395.10722 -395.10722 3.9208269 -0.42886987 5.1341453 7.0572054 -395.10722 0 1593500 -395.10726 -395.10726 -0.065007351 -0.8603458 0.7654623 -0.10013855 -395.10726 0 1593600 -395.10726 -395.10726 0.051396568 0.43671322 -0.21659035 -0.065933171 -395.10726 0 1593700 -395.10726 -395.10726 0.10766923 0.31041811 -0.37947469 0.39206428 -395.10726 0 1593800 -395.10726 -395.10726 -0.0048248393 -0.056358881 0.024366444 0.017517919 -395.10726 0 1593900 -395.10726 -395.10726 0.0016763582 0.0017860831 0.0021735238 0.0010694677 -395.10726 0 1594000 -395.10726 -395.10726 -6.4827811e-06 -5.9507567e-06 8.1509188e-06 -2.1648506e-05 -395.10726 0 1594100 -395.10726 -395.10726 -2.2054125e-07 -2.4280332e-07 -2.101306e-07 -2.0868983e-07 -395.10726 0 1594200 -395.10726 -395.10726 3.5252014e-09 1.4948862e-08 7.6999523e-10 -5.1432532e-09 -395.10726 0 1594300 -395.10726 -395.10726 2.6709031e-09 3.6353824e-09 2.3976592e-10 4.1375611e-09 -395.10726 0 1594387 -395.10726 -395.10726 -1.3306534e-09 -2.5518373e-10 -1.6620391e-09 -2.0747372e-09 -395.10726 0 Loop time of 1.58056 on 1 procs for 1040 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106386012 -395.107260965 -395.107260965 Force two-norm initial, final = 0.276744 4.34946e-12 Force max component initial, final = 0.253347 2.49238e-12 Final line search alpha, max atom move = 1 2.49238e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 87.16 Neigh | 0.031478 | 0.031478 | 0.031478 | 0.0 | 1.99 Comm | 0.036843 | 0.036843 | 0.036843 | 0.0 | 2.33 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.07 Other | | 0.1332 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 58 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 : 1594387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594387 -395.12982 -395.12982 -70.512206 13.277671 -71.377734 -153.43655 -395.12982 0 1594400 -395.13017 -395.13017 -50.573676 -60.153097 -65.644267 -25.923664 -395.13017 0 1594500 -395.13025 -395.13025 -1.6186993 -1.6451334 -0.99237735 -2.2185871 -395.13025 0 1594600 -395.13025 -395.13025 -0.48353477 -0.60816296 -0.2424902 -0.59995114 -395.13025 0 1594700 -395.13025 -395.13025 -0.63725053 -0.54764105 -1.2427811 -0.12132949 -395.13025 0 1594800 -395.13025 -395.13025 -0.0028029217 -0.043744943 -0.021602244 0.056938422 -395.13025 0 1594900 -395.13025 -395.13025 -0.0036545627 -0.00028339135 0.00072343127 -0.011403728 -395.13025 0 1595000 -395.13025 -395.13025 -1.6733738e-05 6.0675672e-05 -7.7246012e-05 -3.3630875e-05 -395.13025 0 1595100 -395.13025 -395.13025 9.530281e-07 -8.2756162e-08 1.127137e-06 1.8147035e-06 -395.13025 0 1595200 -395.13025 -395.13025 -9.7798858e-10 -2.8518486e-10 -2.1867297e-09 -4.620512e-10 -395.13025 0 1595219 -395.13025 -395.13025 2.5951677e-08 2.7928319e-08 2.1922704e-08 2.8004007e-08 -395.13025 0 Loop time of 1.64746 on 1 procs for 832 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129819797 -395.130253079 -395.130253079 Force two-norm initial, final = 0.210978 5.45646e-11 Force max component initial, final = 0.184278 3.36344e-11 Final line search alpha, max atom move = 1 3.36344e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 88.41 Neigh | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.77 Comm | 0.028283 | 0.028283 | 0.028283 | 0.0 | 1.72 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1487 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 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 : 1595219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595219 -395.14095 -395.14095 -18.331911 125.29856 -82.45389 -97.840402 -395.14095 0 1595300 -395.14114 -395.14114 -6.6341953 -12.483215 -4.842793 -2.5765783 -395.14114 0 1595400 -395.14115 -395.14115 -0.32020332 -0.76259377 -0.16069597 -0.037320228 -395.14115 0 1595500 -395.14115 -395.14115 -0.088952269 0.00048752418 -0.13297715 -0.13436718 -395.14115 0 1595600 -395.14115 -395.14115 0.061215279 -0.032920188 0.03925348 0.17731255 -395.14115 0 1595700 -395.14115 -395.14115 0.00059403401 0.009533765 -0.00041456995 -0.007337093 -395.14115 0 1595800 -395.14115 -395.14115 2.755475e-06 -2.1470479e-05 4.5259471e-06 2.5210957e-05 -395.14115 0 1595900 -395.14115 -395.14115 6.5027873e-08 -5.1768276e-07 1.5015475e-06 -7.8878113e-07 -395.14115 0 1595999 -395.14115 -395.14115 -1.8702269e-08 -1.5440049e-08 -1.7434422e-08 -2.3232336e-08 -395.14115 0 Loop time of 1.98123 on 1 procs for 780 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.140946783 -395.141146021 -395.141146021 Force two-norm initial, final = 0.217537 5.18635e-11 Force max component initial, final = 0.150464 2.79008e-11 Final line search alpha, max atom move = 1 2.79008e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 86.48 Neigh | 0.035918 | 0.035918 | 0.035918 | 0.0 | 1.81 Comm | 0.08653 | 0.08653 | 0.08653 | 0.0 | 4.37 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1442 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 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 : 1595999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595999 -395.13974 -395.13974 62.024749 265.7471 -73.984191 -5.6886613 -395.13974 0 1596000 -395.1398 -395.1398 -119.1235 -69.704736 -157.39616 -130.2696 -395.1398 0 1596100 -395.13982 -395.13982 0.61586197 0.66788024 0.34588142 0.83382424 -395.13982 0 1596200 -395.13982 -395.13982 0.39588026 0.62922928 -0.047705067 0.60611656 -395.13982 0 1596300 -395.13982 -395.13982 0.36611439 0.12450247 0.38710408 0.58673662 -395.13982 0 1596400 -395.13982 -395.13982 0.13341371 0.26948422 0.014693324 0.11606359 -395.13982 0 1596500 -395.13982 -395.13982 0.093716929 0.067744306 0.17322926 0.040177219 -395.13982 0 1596600 -395.13982 -395.13982 0.060651135 0.10629091 0.021711776 0.053950716 -395.13982 0 1596700 -395.13982 -395.13982 0.052457312 -0.012901828 0.072193171 0.098080593 -395.13982 0 1596800 -395.13982 -395.13982 0.023270885 0.0084888344 0.055094341 0.0062294815 -395.13982 0 1596900 -395.13982 -395.13982 -0.00051054852 -0.00041059753 -0.00091117677 -0.00020987125 -395.13982 0 1597000 -395.13982 -395.13982 1.9989454e-07 7.9487608e-07 1.6664869e-06 -1.8616793e-06 -395.13982 0 1597081 -395.13982 -395.13982 8.778495e-08 1.0430295e-07 7.6319655e-08 8.2732245e-08 -395.13982 0 Loop time of 2.56445 on 1 procs for 1082 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.139743607 -395.139824575 -395.139824575 Force two-norm initial, final = 0.331456 2.16424e-10 Force max component initial, final = 0.319102 1.25208e-10 Final line search alpha, max atom move = 1 1.25208e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2618 | 2.2618 | 2.2618 | 0.0 | 88.20 Neigh | 0.004787 | 0.004787 | 0.004787 | 0.0 | 0.19 Comm | 0.076159 | 0.076159 | 0.076159 | 0.0 | 2.97 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.05 Other | | 0.2202 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 1597081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597081 -395.12827 -395.12827 89.994229 269.06719 -72.325466 73.240965 -395.12827 0 1597100 -395.12848 -395.12848 -5.4907662 -3.2660536 -2.6590961 -10.547149 -395.12848 0 1597200 -395.1285 -395.1285 -1.4888228 -1.7495619 -1.0109317 -1.7059748 -395.1285 0 1597300 -395.1285 -395.1285 -0.2468449 -0.19370897 -0.23251219 -0.31431355 -395.1285 0 1597400 -395.1285 -395.1285 -0.10125771 -0.17906335 -0.09117234 -0.033537442 -395.1285 0 1597500 -395.1285 -395.1285 -0.00055575626 0.0042914171 -0.0019228663 -0.0040358195 -395.1285 0 1597600 -395.1285 -395.1285 0.00034939489 -0.00044840083 0.0010405257 0.00045605982 -395.1285 0 1597700 -395.1285 -395.1285 -3.1211655e-08 -4.6356541e-08 2.7421672e-08 -7.4700095e-08 -395.1285 0 1597800 -395.1285 -395.1285 2.8087291e-09 6.8149354e-10 1.0627548e-08 -2.882854e-09 -395.1285 0 1597844 -395.1285 -395.1285 -2.7012714e-09 -4.7441599e-09 -1.1056835e-09 -2.2539707e-09 -395.1285 0 Loop time of 1.94533 on 1 procs for 763 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128268442 -395.128501352 -395.128501352 Force two-norm initial, final = 0.347787 8.51915e-12 Force max component initial, final = 0.323114 5.69604e-12 Final line search alpha, max atom move = 1 5.69604e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 88.48 Neigh | 0.01454 | 0.01454 | 0.01454 | 0.0 | 0.75 Comm | 0.066534 | 0.066534 | 0.066534 | 0.0 | 3.42 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1419 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597844 -395.10992 -395.10992 88.730121 205.14403 -72.365496 133.41183 -395.10992 0 1597900 -395.11043 -395.11043 -15.393879 -12.561961 -6.1571294 -27.462547 -395.11043 0 1598000 -395.11045 -395.11045 -0.1329646 -0.033433061 0.039585078 -0.40504582 -395.11045 0 1598100 -395.11045 -395.11045 -0.0067474166 -0.12630394 0.036825107 0.069236585 -395.11045 0 1598200 -395.11045 -395.11045 0.0037053162 0.10142731 0.048890179 -0.13920154 -395.11045 0 1598300 -395.11045 -395.11045 -0.00042184134 -0.00027929646 -0.00034411806 -0.00064210949 -395.11045 0 1598400 -395.11045 -395.11045 -7.4356236e-06 -2.6631125e-05 2.5265066e-05 -2.0940812e-05 -395.11045 0 1598500 -395.11045 -395.11045 -1.3748426e-08 5.9613501e-09 -4.5540883e-08 -1.6657443e-09 -395.11045 0 1598600 -395.11045 -395.11045 1.2394077e-09 5.278394e-09 1.0132871e-08 -1.1693042e-08 -395.11045 0 1598609 -395.11045 -395.11045 4.5518255e-09 -5.7729627e-10 -5.2062559e-10 1.4753398e-08 -395.11045 0 Loop time of 1.84142 on 1 procs for 765 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109923084 -395.110449687 -395.110449687 Force two-norm initial, final = 0.312509 2.02456e-11 Force max component initial, final = 0.246389 1.77204e-11 Final line search alpha, max atom move = 1 1.77204e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 89.06 Neigh | 0.031803 | 0.031803 | 0.031803 | 0.0 | 1.73 Comm | 0.041173 | 0.041173 | 0.041173 | 0.0 | 2.24 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1274 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 60 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 : 1598609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598609 -395.08592 -395.08592 70.153781 113.17977 -65.883438 163.16501 -395.08592 0 1598700 -395.08663 -395.08663 3.6214688 1.3793116 3.9739369 5.5111579 -395.08663 0 1598800 -395.08665 -395.08665 -0.19666879 0.31342646 -0.13871665 -0.76471617 -395.08665 0 1598900 -395.08665 -395.08665 -0.039927243 -0.23066381 0.23392507 -0.12304298 -395.08665 0 1599000 -395.08665 -395.08665 0.0090285147 0.0093191832 0.008691619 0.0090747419 -395.08665 0 1599100 -395.08665 -395.08665 -4.7510679e-05 -1.8389664e-05 -2.5211372e-05 -9.8931001e-05 -395.08665 0 1599200 -395.08665 -395.08665 -3.2238886e-07 -2.2713101e-07 -6.2053084e-07 -1.1950472e-07 -395.08665 0 1599300 -395.08665 -395.08665 -3.9433187e-10 -2.8399113e-09 -3.170401e-09 4.8273167e-09 -395.08665 0 1599397 -395.08665 -395.08665 3.3696079e-09 8.1197499e-09 -4.4071186e-09 6.3961925e-09 -395.08665 0 Loop time of 2.04878 on 1 procs for 788 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.085922578 -395.086646953 -395.086646953 Force two-norm initial, final = 0.26296 1.3545e-11 Force max component initial, final = 0.196004 9.7544e-12 Final line search alpha, max atom move = 1 9.7544e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7432 | 1.7432 | 1.7432 | 0.0 | 85.08 Neigh | 0.056848 | 0.056848 | 0.056848 | 0.0 | 2.77 Comm | 0.087756 | 0.087756 | 0.087756 | 0.0 | 4.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1599 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599397 -395.05412 -395.05412 16.22451 -45.256519 -57.01526 150.94531 -395.05412 0 1599400 -395.05432 -395.05432 -135.96865 -223.43617 -288.88941 104.41963 -395.05432 0 1599500 -395.0548 -395.0548 3.496632 3.8254081 1.9900954 4.6743923 -395.0548 0 1599600 -395.05481 -395.05481 0.96272673 0.70779598 1.1006314 1.0797528 -395.05481 0 1599700 -395.05481 -395.05481 0.99066248 1.22706 1.4500644 0.29486303 -395.05481 0 1599800 -395.05481 -395.05481 0.72985127 0.63170083 0.70909807 0.84875492 -395.05481 0 1599900 -395.05481 -395.05481 -0.0024595602 -0.021355335 0.011689687 0.0022869676 -395.05481 0 1599941 -395.05481 -395.05481 0.0049358544 0.011444579 0.013536627 -0.010173643 -395.05481 0 Loop time of 1.44231 on 1 procs for 544 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054117849 -395.054808627 -395.054808627 Force two-norm initial, final = 0.216743 2.5692e-05 Force max component initial, final = 0.181352 1.62651e-05 Final line search alpha, max atom move = 1 1.62651e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 83.93 Neigh | 0.036832 | 0.036832 | 0.036832 | 0.0 | 2.55 Comm | 0.063121 | 0.063121 | 0.063121 | 0.0 | 4.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.05 Other | | 0.131 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 Neighbor list builds = 42 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 : 1599941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599941 -395.01206 -395.01206 -37.901978 -217.56758 -44.222591 148.08423 -395.01206 0 1600000 -395.01283 -395.01283 2.079364 1.9662225 2.7707118 1.5011578 -395.01283 0 1600100 -395.01284 -395.01284 -0.19845613 -0.42566927 0.16356465 -0.33326377 -395.01284 0 1600200 -395.01284 -395.01284 -0.11931012 -0.17138928 -0.22764955 0.041108476 -395.01284 0 1600300 -395.01284 -395.01284 0.42985241 0.50745755 0.50982965 0.27227003 -395.01284 0 1600400 -395.01284 -395.01284 0.0026232923 0.0029859408 0.0024786043 0.0024053319 -395.01284 0 1600500 -395.01284 -395.01284 2.5458336e-06 -1.7632227e-06 -1.8818445e-05 2.8219169e-05 -395.01284 0 1600600 -395.01284 -395.01284 -3.3113609e-09 -3.1276194e-09 -5.3211041e-09 -1.4853593e-09 -395.01284 0 1600613 -395.01284 -395.01284 -2.6594915e-10 4.7959301e-09 -2.0071784e-10 -5.3930597e-09 -395.01284 0 Loop time of 0.99358 on 1 procs for 672 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012056757 -395.012841949 -395.012841949 Force two-norm initial, final = 0.331697 1.17288e-11 Force max component initial, final = 0.261411 6.4782e-12 Final line search alpha, max atom move = 1 6.4782e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86525 | 0.86525 | 0.86525 | 0.0 | 87.08 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 1.96 Comm | 0.023535 | 0.023535 | 0.023535 | 0.0 | 2.37 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.08439 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 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 : 1600613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600613 -394.96141 -394.96141 5.4838156 -212.10679 -17.447914 246.00615 -394.96141 0 1600700 -394.96316 -394.96316 -1.2850959 0.06899931 -0.1917895 -3.7324976 -394.96316 0 1600800 -394.96317 -394.96317 -0.42632421 -0.37563818 -0.61891357 -0.28442086 -394.96317 0 1600900 -394.96317 -394.96317 -0.84733997 -0.98803387 -0.65290114 -0.90108491 -394.96317 0 1601000 -394.96317 -394.96317 0.0041041851 0.0049395583 0.0025972676 0.0047757293 -394.96317 0 1601100 -394.96317 -394.96317 5.9406795e-07 3.7131368e-07 5.1857104e-07 8.9231913e-07 -394.96317 0 1601200 -394.96317 -394.96317 8.0580856e-09 -2.7714094e-07 2.4185323e-07 5.9461963e-08 -394.96317 0 1601300 -394.96317 -394.96317 -6.0870731e-09 -1.3954165e-08 -2.9799529e-09 -1.3271015e-09 -394.96317 0 1601383 -394.96317 -394.96317 2.1384179e-09 -1.3389524e-09 1.2776189e-09 6.4765873e-09 -394.96317 0 Loop time of 1.35196 on 1 procs for 770 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.961408968 -394.963172361 -394.963172361 Force two-norm initial, final = 0.408971 8.22095e-12 Force max component initial, final = 0.295579 7.77975e-12 Final line search alpha, max atom move = 1 7.77975e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 84.86 Neigh | 0.038266 | 0.038266 | 0.038266 | 0.0 | 2.83 Comm | 0.049384 | 0.049384 | 0.049384 | 0.0 | 3.65 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.07 Other | | 0.1159 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601383 -394.91132 -394.91132 100.61325 -70.849603 5.4841808 367.20516 -394.91132 0 1601400 -394.91408 -394.91408 -98.726361 -217.32091 -50.053572 -28.804598 -394.91408 0 1601500 -394.91446 -394.91446 -0.018697357 -0.06530461 -0.067599324 0.076811864 -394.91446 0 1601600 -394.91446 -394.91446 0.48539149 -0.1614957 0.60558794 1.0120822 -394.91446 0 1601700 -394.91446 -394.91446 0.098572038 -0.042408636 0.077804473 0.26032028 -394.91446 0 1601800 -394.91446 -394.91446 0.030142673 0.025452927 0.037401218 0.027573874 -394.91446 0 1601900 -394.91446 -394.91446 -0.0001047435 -0.00043797911 0.00031352933 -0.00018978073 -394.91446 0 1602000 -394.91446 -394.91446 1.7317029e-06 -1.5589921e-05 -3.3014565e-05 5.3799594e-05 -394.91446 0 1602094 -394.91446 -394.91446 -2.5074479e-07 -2.0648734e-07 -2.7668705e-07 -2.6905997e-07 -394.91446 0 Loop time of 1.62786 on 1 procs for 711 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911316585 -394.914464356 -394.914464356 Force two-norm initial, final = 0.47665 5.28953e-10 Force max component initial, final = 0.441244 3.32538e-10 Final line search alpha, max atom move = 1 3.32538e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 87.00 Neigh | 0.061032 | 0.061032 | 0.061032 | 0.0 | 3.75 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 3.56 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.09174 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602094 -394.8677 -394.8677 105.137 -21.708168 1.7458892 335.37329 -394.8677 0 1602100 -394.86945 -394.86945 283.38624 198.81846 217.31403 434.02622 -394.86945 0 1602200 -394.87013 -394.87013 9.4565461 12.35109 11.798299 4.220249 -394.87013 0 1602300 -394.87015 -394.87015 0.10336282 -0.62200372 0.2179268 0.71416539 -394.87015 0 1602400 -394.87015 -394.87015 -0.027930547 0.029552286 -0.18505488 0.071710954 -394.87015 0 1602500 -394.87015 -394.87015 -0.01910863 0.05264745 -0.035728973 -0.074244367 -394.87015 0 1602600 -394.87015 -394.87015 -0.003162581 -0.014244175 -0.0060219756 0.010778408 -394.87015 0 1602700 -394.87015 -394.87015 -0.00047271616 -0.0010849679 -4.4177718e-05 -0.00028900286 -394.87015 0 1602800 -394.87015 -394.87015 0.00052701695 0.00052856887 0.00052980193 0.00052268004 -394.87015 0 1602900 -394.87015 -394.87015 -1.2631116e-08 6.0132441e-07 -5.3956284e-07 -9.9654918e-08 -394.87015 0 1602954 -394.87015 -394.87015 6.0209356e-08 8.7400482e-08 2.452553e-08 6.8702056e-08 -394.87015 0 Loop time of 2.32704 on 1 procs for 860 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867696134 -394.870146686 -394.870146686 Force two-norm initial, final = 0.428587 1.41748e-10 Force max component initial, final = 0.403098 1.05088e-10 Final line search alpha, max atom move = 1 1.05088e-10 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0551 | 2.0551 | 2.0551 | 0.0 | 88.31 Neigh | 0.10321 | 0.10321 | 0.10321 | 0.0 | 4.44 Comm | 0.062258 | 0.062258 | 0.062258 | 0.0 | 2.68 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.1053 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 95 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 : 1602954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602954 -394.82759 -394.82759 105.12001 -1.5977505 -3.903938 320.86172 -394.82759 0 1603000 -394.82955 -394.82955 6.3353419 4.1983339 5.0123331 9.7953588 -394.82955 0 1603100 -394.8296 -394.8296 2.0120068 0.45057695 1.6010814 3.9843622 -394.8296 0 1603200 -394.8296 -394.8296 1.0747305 1.7238173 0.34060997 1.1597642 -394.8296 0 1603300 -394.82961 -394.82961 0.94690208 1.0888561 1.1616636 0.59018655 -394.82961 0 1603400 -394.82961 -394.82961 -0.061958088 0.73568469 0.12143452 -1.0429935 -394.82961 0 1603500 -394.82961 -394.82961 0.0043381842 0.0046327731 0.0039093151 0.0044724643 -394.82961 0 1603600 -394.82961 -394.82961 -0.001535874 -0.001100869 -0.0019326194 -0.0015741335 -394.82961 0 1603700 -394.82961 -394.82961 2.5268175e-06 1.2744813e-05 -7.905266e-06 2.7409059e-06 -394.82961 0 1603800 -394.82961 -394.82961 -7.6956182e-08 -6.3401771e-08 -8.5344651e-08 -8.2122124e-08 -394.82961 0 1603900 -394.82961 -394.82961 -3.212668e-09 -6.6604088e-09 1.0836652e-08 -1.3814247e-08 -394.82961 0 1603928 -394.82961 -394.82961 -3.1381504e-09 2.0375387e-09 -5.3648301e-09 -6.0871599e-09 -394.82961 0 Loop time of 1.74686 on 1 procs for 974 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827591898 -394.829607812 -394.829607812 Force two-norm initial, final = 0.40665 1.04118e-11 Force max component initial, final = 0.385747 7.31753e-12 Final line search alpha, max atom move = 1 7.31753e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 86.89 Neigh | 0.053491 | 0.053491 | 0.053491 | 0.0 | 3.06 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 1.96 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.06 Other | | 0.1401 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 74 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 : 1603928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603928 -394.79189 -394.79189 112.81468 19.163228 -7.5909897 326.8718 -394.79189 0 1604000 -394.79366 -394.79366 -3.2026552 -2.8627506 -3.7439022 -3.0013129 -394.79366 0 1604100 -394.79369 -394.79369 0.49569904 -0.33355284 1.3444846 0.47616532 -394.79369 0 1604200 -394.79369 -394.79369 0.00067849287 0.043557091 0.075823642 -0.11734525 -394.79369 0 1604300 -394.79369 -394.79369 0.0082100697 -0.0036546441 0.012605374 0.01567948 -394.79369 0 1604400 -394.79369 -394.79369 1.0697132e-05 0.00021726979 7.4717917e-06 -0.00019265019 -394.79369 0 1604440 -394.79369 -394.79369 0.00027193649 0.00040681082 0.00020012693 0.00020887173 -394.79369 0 Loop time of 0.751133 on 1 procs for 512 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.791886921 -394.793693363 -394.793693363 Force two-norm initial, final = 0.411102 6.04812e-07 Force max component initial, final = 0.39306 4.89322e-07 Final line search alpha, max atom move = 1 4.89322e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62799 | 0.62799 | 0.62799 | 0.0 | 83.61 Neigh | 0.04728 | 0.04728 | 0.04728 | 0.0 | 6.29 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 2.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.0551 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 80 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 : 1604440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604440 -394.76222 -394.76222 121.58873 50.583683 -8.7288359 322.91136 -394.76222 0 1604500 -394.7637 -394.7637 -1.5486466 0.58888866 -2.8995599 -2.3352685 -394.7637 0 1604600 -394.76377 -394.76377 0.12003596 0.1223165 -0.081258158 0.31904952 -394.76377 0 1604700 -394.76377 -394.76377 -0.08309757 -0.27914752 -0.13781689 0.1676717 -394.76377 0 1604800 -394.76377 -394.76377 -0.0031036234 -0.0033834537 -0.0030003949 -0.0029270216 -394.76377 0 1604900 -394.76377 -394.76377 -5.7481284e-06 -5.1036937e-06 -4.8221054e-06 -7.318586e-06 -394.76377 0 1605000 -394.76377 -394.76377 1.4096421e-09 3.2420499e-09 2.0216668e-08 -1.9229792e-08 -394.76377 0 1605028 -394.76377 -394.76377 -1.1936274e-09 -3.0645293e-09 -8.8673765e-10 3.703848e-10 -394.76377 0 Loop time of 1.1442 on 1 procs for 588 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.762222092 -394.763766865 -394.763766865 Force two-norm initial, final = 0.406979 1.03672e-11 Force max component initial, final = 0.388387 3.68678e-12 Final line search alpha, max atom move = 1 3.68678e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 88.12 Neigh | 0.040233 | 0.040233 | 0.040233 | 0.0 | 3.52 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 2.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.07174 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24093 ave 24093 max 24093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24093 Ave neighs/atom = 207.698 Neighbor list builds = 60 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 : 1605028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605028 -394.73961 -394.73961 122.59744 81.459959 -7.8566838 294.18904 -394.73961 0 1605100 -394.74073 -394.74073 0.55403159 -2.9896385 0.82109313 3.8306401 -394.74073 0 1605200 -394.74076 -394.74076 -2.39812 -5.2554909 -2.1433823 0.20451316 -394.74076 0 1605300 -394.74076 -394.74076 -0.84888674 -1.7540645 -0.017571125 -0.77502463 -394.74076 0 1605400 -394.74076 -394.74076 0.15631567 0.18621029 0.14074726 0.14198947 -394.74076 0 1605500 -394.74076 -394.74076 -8.8724716e-05 -0.00011160256 -0.00011352747 -4.104411e-05 -394.74076 0 1605600 -394.74076 -394.74076 -9.8301603e-06 -1.4968748e-05 -1.4341646e-05 -1.8008672e-07 -394.74076 0 1605603 -394.74076 -394.74076 2.4354658e-06 7.8762774e-06 -1.518992e-06 9.491121e-07 -394.74076 0 Loop time of 0.992253 on 1 procs for 575 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739608722 -394.740758927 -394.740758927 Force two-norm initial, final = 0.377358 9.77933e-09 Force max component initial, final = 0.353925 9.47728e-09 Final line search alpha, max atom move = 1 9.47728e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80122 | 0.80122 | 0.80122 | 0.0 | 80.75 Neigh | 0.0392 | 0.0392 | 0.0392 | 0.0 | 3.95 Comm | 0.060415 | 0.060415 | 0.060415 | 0.0 | 6.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.0907 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 76 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 : 1605603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605603 -394.72445 -394.72445 109.21416 95.224037 -6.1095665 238.528 -394.72445 0 1605700 -394.72512 -394.72512 -0.55292206 -2.9590218 0.068172748 1.2320829 -394.72512 0 1605800 -394.72513 -394.72513 0.2941832 0.65138605 -0.23144195 0.46260549 -394.72513 0 1605900 -394.72513 -394.72513 0.16077842 -0.00084141032 0.3531767 0.12999997 -394.72513 0 1606000 -394.72513 -394.72513 0.2514098 0.25293433 0.23747017 0.26382489 -394.72513 0 1606100 -394.72513 -394.72513 0.040277794 0.050922449 0.036315585 0.033595348 -394.72513 0 1606200 -394.72513 -394.72513 -0.00011994191 -0.0013818695 0.0003124163 0.00070962748 -394.72513 0 1606300 -394.72513 -394.72513 -9.4367582e-06 5.7025807e-05 -5.835175e-05 -2.6984331e-05 -394.72513 0 1606378 -394.72513 -394.72513 -8.7451875e-09 1.8549302e-07 -7.7693168e-08 -1.3403541e-07 -394.72513 0 Loop time of 1.67444 on 1 procs for 775 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724452531 -394.72512729 -394.72512729 Force two-norm initial, final = 0.315312 2.9189e-10 Force max component initial, final = 0.287028 2.23236e-10 Final line search alpha, max atom move = 1 2.23236e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4475 | 1.4475 | 1.4475 | 0.0 | 86.45 Neigh | 0.035571 | 0.035571 | 0.035571 | 0.0 | 2.12 Comm | 0.034883 | 0.034883 | 0.034883 | 0.0 | 2.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.05 Other | | 0.1555 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606378 -394.71665 -394.71665 72.023831 73.427506 -7.232563 149.87655 -394.71665 0 1606400 -394.71684 -394.71684 4.3570644 24.24238 -4.3717921 -6.799395 -394.71684 0 1606500 -394.71688 -394.71688 -0.3209008 -0.74865177 -0.21740446 0.0033538324 -394.71688 0 1606600 -394.71688 -394.71688 0.22370593 0.40270334 -0.20423462 0.47264907 -394.71688 0 1606700 -394.71688 -394.71688 0.0073738334 0.0062772758 0.0084106646 0.0074335598 -394.71688 0 1606800 -394.71688 -394.71688 -1.8019134e-05 -0.00027980974 0.00021428489 1.1467445e-05 -394.71688 0 1606900 -394.71688 -394.71688 -8.364922e-09 -1.5208567e-07 1.4641724e-07 -1.942633e-08 -394.71688 0 1607000 -394.71688 -394.71688 2.125762e-08 3.7461135e-08 -1.6396878e-09 2.7951413e-08 -394.71688 0 1607064 -394.71688 -394.71688 -2.0033273e-09 -2.7260613e-09 -1.3946216e-09 -1.8892989e-09 -394.71688 0 Loop time of 1.68064 on 1 procs for 686 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.716651373 -394.716882723 -394.716882723 Force two-norm initial, final = 0.203757 4.42475e-12 Force max component initial, final = 0.180387 3.2812e-12 Final line search alpha, max atom move = 1 3.2812e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4877 | 1.4877 | 1.4877 | 0.0 | 88.52 Neigh | 0.069489 | 0.069489 | 0.069489 | 0.0 | 4.13 Comm | 0.022433 | 0.022433 | 0.022433 | 0.0 | 1.33 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.05 Other | | 0.1 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607064 -394.7157 -394.7157 16.514476 19.810216 -12.082049 41.815261 -394.7157 0 1607100 -394.71572 -394.71572 -0.14700448 0.27386113 -0.51293051 -0.20194405 -394.71572 0 1607200 -394.71572 -394.71572 0.33866095 -0.0086989495 0.22716901 0.79751279 -394.71572 0 1607300 -394.71572 -394.71572 0.14053245 0.057871193 0.086962655 0.2767635 -394.71572 0 1607400 -394.71572 -394.71572 0.1316258 -0.075706009 0.18366504 0.28691835 -394.71572 0 1607500 -394.71572 -394.71572 0.026438756 -0.073811706 0.073979332 0.079148642 -394.71572 0 1607600 -394.71572 -394.71572 0.0007030958 0.0090987177 -0.0082847131 0.0012952829 -394.71572 0 1607700 -394.71572 -394.71572 4.772015e-05 1.5244774e-05 2.8406243e-05 9.9509434e-05 -394.71572 0 1607800 -394.71572 -394.71572 -9.2549383e-08 6.7144555e-05 5.9809159e-06 -7.3403119e-05 -394.71572 0 1607841 -394.71572 -394.71572 8.6654129e-08 9.3026511e-08 7.8778802e-08 8.8157073e-08 -394.71572 0 Loop time of 1.25182 on 1 procs for 777 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.715696459 -394.7157189 -394.7157189 Force two-norm initial, final = 0.0585703 2.10977e-10 Force max component initial, final = 0.050334 1.11979e-10 Final line search alpha, max atom move = 1 1.11979e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 87.45 Neigh | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.79 Comm | 0.041592 | 0.041592 | 0.041592 | 0.0 | 3.32 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.09198 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607841 -394.72151 -394.72151 -31.791309 -25.963098 -11.111082 -58.299747 -394.72151 0 1607900 -394.72165 -394.72165 3.249074 1.2454056 6.6975394 1.804277 -394.72165 0 1608000 -394.72165 -394.72165 0.043890649 -0.35149606 0.23877774 0.24439027 -394.72165 0 1608100 -394.72165 -394.72165 0.76997803 1.1004228 0.42679136 0.78271993 -394.72165 0 1608200 -394.72165 -394.72165 0.0030648815 0.0057309447 -0.048712393 0.052176093 -394.72165 0 1608300 -394.72165 -394.72165 0.0046757981 -0.0092111053 0.008605802 0.014632698 -394.72165 0 1608364 -394.72165 -394.72165 0.06709054 0.10563402 0.024182303 0.071455301 -394.72165 0 Loop time of 1.10748 on 1 procs for 523 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72150713 -394.721652133 -394.721652133 Force two-norm initial, final = 0.0850769 0.000157628 Force max component initial, final = 0.0701782 0.000127151 Final line search alpha, max atom move = 1 0.000127151 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 90.46 Neigh | 0.011884 | 0.011884 | 0.011884 | 0.0 | 1.07 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 1.65 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.05 Other | | 0.07479 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 24 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 : 1608364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608364 -394.73461 -394.73461 -62.325888 -42.732727 -1.8289905 -142.41595 -394.73461 0 1608400 -394.73509 -394.73509 12.445606 44.068874 -9.2058026 2.473746 -394.73509 0 1608500 -394.73512 -394.73512 0.27044327 0.19720101 1.001379 -0.3872502 -394.73512 0 1608600 -394.73512 -394.73512 -0.27165855 -0.22314827 -0.22097954 -0.37084784 -394.73512 0 1608635 -394.73512 -394.73512 -0.01100812 -0.0088756866 -0.043336291 0.019187619 -394.73512 0 Loop time of 0.835295 on 1 procs for 271 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.734613797 -394.735116778 -394.735116778 Force two-norm initial, final = 0.188559 8.59243e-05 Force max component initial, final = 0.17142 5.21526e-05 Final line search alpha, max atom move = 1 5.21526e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67075 | 0.67075 | 0.67075 | 0.0 | 80.30 Neigh | 0.045189 | 0.045189 | 0.045189 | 0.0 | 5.41 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 3.34 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.05 Other | | 0.09097 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 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 : 1608635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608635 -394.75575 -394.75575 -81.143192 -38.04789 8.070323 -213.45201 -394.75575 0 1608700 -394.75671 -394.75671 4.2506379 4.5597352 4.9949464 3.1972322 -394.75671 0 1608800 -394.75673 -394.75673 0.21753279 -0.45301831 -0.83356546 1.9391821 -394.75673 0 1608900 -394.75674 -394.75674 -0.65342628 -0.39194017 -0.60756186 -0.96077679 -394.75674 0 1609000 -394.75674 -394.75674 -0.024280143 -0.01294795 -0.012639315 -0.047253165 -394.75674 0 1609100 -394.75674 -394.75674 -0.0056604954 -0.0070110327 -0.0040810313 -0.0058894222 -394.75674 0 1609200 -394.75674 -394.75674 -2.0822828e-06 1.18177e-05 -1.4176212e-05 -3.8883367e-06 -394.75674 0 1609300 -394.75674 -394.75674 -9.0244712e-08 2.0427914e-07 -3.2425569e-07 -1.5075759e-07 -394.75674 0 1609400 -394.75674 -394.75674 -1.4024759e-09 -4.8456302e-09 7.7616788e-10 -1.3796544e-10 -394.75674 0 1609412 -394.75674 -394.75674 -2.318903e-10 -7.0345553e-10 -1.95191e-10 2.0297561e-10 -394.75674 0 Loop time of 2.02547 on 1 procs for 777 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.755753039 -394.756735735 -394.756735735 Force two-norm initial, final = 0.273268 1.89404e-12 Force max component initial, final = 0.256886 8.46457e-13 Final line search alpha, max atom move = 1 8.46457e-13 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6503 | 1.6503 | 1.6503 | 0.0 | 81.48 Neigh | 0.055738 | 0.055738 | 0.055738 | 0.0 | 2.75 Comm | 0.085247 | 0.085247 | 0.085247 | 0.0 | 4.21 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.04 Other | | 0.2331 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 60 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 : 1609412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609412 -394.78562 -394.78562 -96.112437 -25.923155 12.078289 -274.49244 -394.78562 0 1609500 -394.7871 -394.7871 6.8479284 6.9241242 6.5325046 7.0871564 -394.7871 0 1609600 -394.78712 -394.78712 0.027129042 0.22981874 0.039782059 -0.18821367 -394.78712 0 1609700 -394.78712 -394.78712 -0.24357913 -0.34851893 0.012173262 -0.39439172 -394.78712 0 1609800 -394.78712 -394.78712 -0.019935512 0.42654855 -0.25143691 -0.23491817 -394.78712 0 1609900 -394.78712 -394.78712 0.062235424 0.068344291 0.069448748 0.048913234 -394.78712 0 1610000 -394.78712 -394.78712 0.00023057087 0.0002751767 -0.00015284717 0.00056938308 -394.78712 0 1610100 -394.78712 -394.78712 8.3101652e-06 -0.00036857188 0.0001252058 0.00026829658 -394.78712 0 1610200 -394.78712 -394.78712 -1.5531105e-08 -4.4927796e-08 -7.467547e-09 5.8020297e-09 -394.78712 0 1610299 -394.78712 -394.78712 -3.0594048e-09 -2.0648456e-09 -5.260528e-09 -1.8528409e-09 -394.78712 0 Loop time of 1.39147 on 1 procs for 887 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.785615628 -394.787119885 -394.787119885 Force two-norm initial, final = 0.346264 7.80829e-12 Force max component initial, final = 0.330283 6.32782e-12 Final line search alpha, max atom move = 1 6.32782e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.136 | 1.136 | 1.136 | 0.0 | 81.64 Neigh | 0.072492 | 0.072492 | 0.072492 | 0.0 | 5.21 Comm | 0.045418 | 0.045418 | 0.045418 | 0.0 | 3.26 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.016507 | 0.016507 | 0.016507 | 0.0 | 1.19 Other | | 0.1209 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24075 ave 24075 max 24075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24075 Ave neighs/atom = 207.543 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610299 -394.82453 -394.82453 -114.42078 -20.738266 6.8027571 -329.32684 -394.82453 0 1610300 -394.82459 -394.82459 99.533078 142.78161 157.36081 -1.5431872 -394.82459 0 1610400 -394.82655 -394.82655 0.95336887 -0.28472346 -2.4274146 5.5722446 -394.82655 0 1610500 -394.82657 -394.82657 2.7596808 2.7270845 3.5916045 1.9603535 -394.82657 0 1610600 -394.82657 -394.82657 1.8962544 2.6025536 1.8142846 1.2719251 -394.82657 0 1610700 -394.82657 -394.82657 -0.0016362993 0.020740562 -0.018646164 -0.0070032952 -394.82657 0 1610800 -394.82657 -394.82657 3.2819832e-05 0.00096081529 -0.001151447 0.00028909118 -394.82657 0 1610900 -394.82657 -394.82657 -2.4524927e-06 -6.4737798e-07 -1.609846e-06 -5.1002542e-06 -394.82657 0 1611000 -394.82657 -394.82657 -1.4202621e-08 -1.7922079e-08 -1.199099e-08 -1.2694793e-08 -394.82657 0 1611044 -394.82657 -394.82657 -8.6466273e-10 -7.9125682e-10 -6.9338913e-10 -1.1093422e-09 -394.82657 0 Loop time of 1.39436 on 1 procs for 745 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.82452714 -394.826569626 -394.826569626 Force two-norm initial, final = 0.412833 2.17795e-12 Force max component initial, final = 0.39617 1.33463e-12 Final line search alpha, max atom move = 1 1.33463e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.213 | 1.213 | 1.213 | 0.0 | 86.99 Neigh | 0.04173 | 0.04173 | 0.04173 | 0.0 | 2.99 Comm | 0.05322 | 0.05322 | 0.05322 | 0.0 | 3.82 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.05 Other | | 0.08554 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24074 ave 24074 max 24074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24074 Ave neighs/atom = 207.534 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611044 -394.87253 -394.87253 -132.85128 -12.788775 -4.3831893 -381.38189 -394.87253 0 1611100 -394.87504 -394.87504 2.4339667 22.914741 2.0862527 -17.699094 -394.87504 0 1611200 -394.87516 -394.87516 -1.0046422 -0.49119956 -1.0882077 -1.4345195 -394.87516 0 1611300 -394.87517 -394.87517 1.4421202 1.9306545 0.20125023 2.194456 -394.87517 0 1611400 -394.87517 -394.87517 -0.14618884 -0.10111018 -0.15070838 -0.18674796 -394.87517 0 1611500 -394.87517 -394.87517 -9.9751572e-05 -0.00034128435 -4.7298104e-05 8.932774e-05 -394.87517 0 1611600 -394.87517 -394.87517 8.4772282e-07 -5.8529469e-06 1.93343e-05 -1.0938184e-05 -394.87517 0 1611650 -394.87517 -394.87517 -3.2339047e-07 -3.1999254e-07 -2.9046628e-07 -3.5971259e-07 -394.87517 0 Loop time of 1.07717 on 1 procs for 606 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872526239 -394.875169051 -394.875169051 Force two-norm initial, final = 0.476209 7.64523e-10 Force max component initial, final = 0.458665 4.32655e-10 Final line search alpha, max atom move = 1 4.32655e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89053 | 0.89053 | 0.89053 | 0.0 | 82.67 Neigh | 0.034643 | 0.034643 | 0.034643 | 0.0 | 3.22 Comm | 0.036231 | 0.036231 | 0.036231 | 0.0 | 3.36 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.05 Other | | 0.115 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 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 : 1611650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611650 -394.92996 -394.92996 -148.36447 11.30744 -16.273239 -440.1276 -394.92996 0 1611700 -394.93334 -394.93334 63.730375 99.631674 53.933831 37.625622 -394.93334 0 1611800 -394.93353 -394.93353 8.6007363 5.8420642 11.281048 8.6790966 -394.93353 0 1611900 -394.93354 -394.93354 -0.0072047409 -0.18659616 0.10764234 0.057339601 -394.93354 0 1612000 -394.93354 -394.93354 0.012940702 0.043597846 -0.013714528 0.0089387882 -394.93354 0 1612100 -394.93354 -394.93354 -4.9532323e-05 0.00037533416 -0.00061652074 9.258961e-05 -394.93354 0 1612200 -394.93354 -394.93354 -7.6334331e-09 -5.3847535e-08 -5.5730331e-08 8.6677567e-08 -394.93354 0 1612300 -394.93354 -394.93354 -1.2867351e-09 4.8803158e-09 -3.414647e-09 -5.3258741e-09 -394.93354 0 1612323 -394.93354 -394.93354 -8.327155e-10 -4.2379579e-10 -1.5418777e-09 -5.3247303e-10 -394.93354 0 Loop time of 1.11832 on 1 procs for 673 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.929959843 -394.933543041 -394.933543041 Force two-norm initial, final = 0.549136 3.44825e-12 Force max component initial, final = 0.529148 1.85299e-12 Final line search alpha, max atom move = 1 1.85299e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95072 | 0.95072 | 0.95072 | 0.0 | 85.01 Neigh | 0.047621 | 0.047621 | 0.047621 | 0.0 | 4.26 Comm | 0.035452 | 0.035452 | 0.035452 | 0.0 | 3.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.020674 | 0.020674 | 0.020674 | 0.0 | 1.85 Other | | 0.06371 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23894 ave 23894 max 23894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23894 Ave neighs/atom = 205.983 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612323 -394.99766 -394.99766 -130.50896 91.17068 -17.495178 -465.20239 -394.99766 0 1612400 -395.00132 -395.00132 7.1363897 0.54157531 21.769088 -0.90149459 -395.00132 0 1612500 -395.00141 -395.00141 -5.3882944 -3.3512058 -6.3442773 -6.4694001 -395.00141 0 1612600 -395.00141 -395.00141 -0.92283947 -0.39255456 -0.40300872 -1.9729551 -395.00141 0 1612700 -395.00141 -395.00141 -0.319765 -0.24787323 -0.2915484 -0.41987338 -395.00141 0 1612800 -395.00141 -395.00141 -0.42123931 -0.28988663 -0.20339579 -0.77043551 -395.00141 0 1612900 -395.00141 -395.00141 -0.35582198 -0.21667957 -0.85584336 0.005057006 -395.00141 0 1613000 -395.00141 -395.00141 -0.2196757 -0.21783077 -0.24484851 -0.19634782 -395.00141 0 1613100 -395.00141 -395.00141 -0.066597728 -0.20872473 -0.073139113 0.082070665 -395.00141 0 1613200 -395.00141 -395.00141 0.058493116 -0.0065912644 0.061138677 0.12093193 -395.00141 0 1613300 -395.00141 -395.00141 0.016706409 0.022134842 0.03245381 -0.0044694261 -395.00141 0 1613400 -395.00141 -395.00141 7.0564465e-06 -8.7536907e-05 6.3583142e-05 4.5123104e-05 -395.00141 0 1613500 -395.00141 -395.00141 7.5564701e-07 6.8003675e-06 -6.2334157e-06 1.6999892e-06 -395.00141 0 1613600 -395.00141 -395.00141 2.8332542e-09 -9.1320369e-09 4.9141356e-08 -3.1509557e-08 -395.00141 0 1613645 -395.00141 -395.00141 4.8335255e-09 8.2799538e-09 3.958051e-09 2.2625717e-09 -395.00141 0 Loop time of 2.09407 on 1 procs for 1322 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997657902 -395.001407466 -395.001407466 Force two-norm initial, final = 0.590696 1.6024e-11 Force max component initial, final = 0.55909 9.94554e-12 Final line search alpha, max atom move = 1 9.94554e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7718 | 1.7718 | 1.7718 | 0.0 | 84.61 Neigh | 0.10478 | 0.10478 | 0.10478 | 0.0 | 5.00 Comm | 0.054919 | 0.054919 | 0.054919 | 0.0 | 2.62 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.07 Other | | 0.1609 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23918 ave 23918 max 23918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23918 Ave neighs/atom = 206.19 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 : 1613645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613645 -395.0677 -395.0677 -29.593692 227.02598 13.254772 -329.06183 -395.0677 0 1613700 -395.06934 -395.06934 -5.1862572 -25.988921 18.248741 -7.8185913 -395.06934 0 1613800 -395.06943 -395.06943 -1.1817959 -1.1381319 -1.4780188 -0.92923707 -395.06943 0 1613900 -395.06943 -395.06943 0.05027021 -0.26309171 0.032034731 0.38186761 -395.06943 0 1614000 -395.06943 -395.06943 -0.06296639 -0.037621384 -0.0021142541 -0.14916353 -395.06943 0 1614100 -395.06943 -395.06943 0.010435763 0.0095566841 0.0098503337 0.01190027 -395.06943 0 1614200 -395.06943 -395.06943 0.0012626871 0.00091663176 0.0011077834 0.001763646 -395.06943 0 1614300 -395.06943 -395.06943 -3.25238e-07 -1.242725e-06 -1.6558533e-06 1.9228643e-06 -395.06943 0 1614400 -395.06943 -395.06943 3.7652897e-08 7.9806467e-07 1.2434873e-06 -1.9285933e-06 -395.06943 0 1614460 -395.06943 -395.06943 -9.2561735e-10 -6.1140315e-08 1.2739627e-07 -6.9032809e-08 -395.06943 0 Loop time of 1.21186 on 1 procs for 815 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067695145 -395.069428787 -395.069428787 Force two-norm initial, final = 0.493318 1.90839e-10 Force max component initial, final = 0.395357 1.53057e-10 Final line search alpha, max atom move = 1 1.53057e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 86.04 Neigh | 0.036634 | 0.036634 | 0.036634 | 0.0 | 3.02 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 2.46 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1017 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 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 : 1614460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614460 -395.12826 -395.12826 -23.222759 153.14182 39.261534 -262.07163 -395.12826 0 1614500 -395.12929 -395.12929 0.88647204 -32.56779 5.9579304 29.269275 -395.12929 0 1614600 -395.12934 -395.12934 16.653811 16.719695 10.589908 22.65183 -395.12934 0 1614700 -395.12935 -395.12935 0.55281884 0.44425471 0.38785943 0.82634238 -395.12935 0 1614800 -395.12935 -395.12935 0.030085248 0.0078300594 0.047405818 0.035019868 -395.12935 0 1614900 -395.12935 -395.12935 0.022421753 0.055243284 0.025377987 -0.013356013 -395.12935 0 1615000 -395.12935 -395.12935 -0.03626448 -0.0019728616 -0.043824321 -0.062996258 -395.12935 0 1615100 -395.12935 -395.12935 0.021909467 0.06061515 0.0096586502 -0.0045454005 -395.12935 0 1615200 -395.12935 -395.12935 0.008974301 0.010454294 0.010048521 0.0064200887 -395.12935 0 1615268 -395.12935 -395.12935 0.00030286736 0.00032932838 0.00034842262 0.00023085107 -395.12935 0 Loop time of 1.24 on 1 procs for 808 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12826479 -395.129345141 -395.129345141 Force two-norm initial, final = 0.378242 1.31953e-06 Force max component initial, final = 0.314845 4.18551e-07 Final line search alpha, max atom move = 1 4.18551e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0428 | 1.0428 | 1.0428 | 0.0 | 84.09 Neigh | 0.035411 | 0.035411 | 0.035411 | 0.0 | 2.86 Comm | 0.030323 | 0.030323 | 0.030323 | 0.0 | 2.45 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1304 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23963 ave 23963 max 23963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23963 Ave neighs/atom = 206.578 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 : 1615268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615268 -395.17914 -395.17914 -76.451587 -18.024511 49.332478 -260.66273 -395.17914 0 1615300 -395.18013 -395.18013 7.8370787 16.956839 3.5744098 2.9799875 -395.18013 0 1615400 -395.18023 -395.18023 -0.30665812 0.65996869 -1.4206193 -0.15932373 -395.18023 0 1615500 -395.18023 -395.18023 -0.18482947 -0.15579659 -0.32348768 -0.075204158 -395.18023 0 1615600 -395.18023 -395.18023 0.0031141627 0.048980229 -0.027636967 -0.012000773 -395.18023 0 1615700 -395.18023 -395.18023 4.3797662e-05 0.00021979707 -0.00016902894 8.0624862e-05 -395.18023 0 1615800 -395.18023 -395.18023 1.1018718e-05 9.9904459e-06 7.9130768e-06 1.515263e-05 -395.18023 0 1615900 -395.18023 -395.18023 -4.2386956e-10 -1.1243749e-09 7.8497743e-09 -7.9970081e-09 -395.18023 0 1616000 -395.18023 -395.18023 7.9102636e-09 7.0156637e-09 5.3924066e-09 1.132272e-08 -395.18023 0 1616091 -395.18023 -395.18023 -4.0011265e-10 -8.7897237e-10 3.4125594e-10 -6.6262151e-10 -395.18023 0 Loop time of 2.14509 on 1 procs for 823 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.179139982 -395.180227364 -395.180227364 Force two-norm initial, final = 0.331114 1.5316e-12 Force max component initial, final = 0.313134 1.05572e-12 Final line search alpha, max atom move = 1 1.05572e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8631 | 1.8631 | 1.8631 | 0.0 | 86.85 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 2.16 Comm | 0.085499 | 0.085499 | 0.085499 | 0.0 | 3.99 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.1489 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616091 -395.22255 -395.22255 -107.35602 -133.69092 56.001429 -244.37856 -395.22255 0 1616100 -395.22316 -395.22316 38.178691 37.537739 45.580636 31.417697 -395.22316 0 1616200 -395.22349 -395.22349 18.648324 23.139411 37.177052 -4.3714902 -395.22349 0 1616300 -395.2235 -395.2235 -0.04461193 -0.41553397 -0.35566294 0.63736112 -395.2235 0 1616400 -395.2235 -395.2235 -0.22864648 -0.10604142 -0.30467489 -0.27522313 -395.2235 0 1616500 -395.2235 -395.2235 -0.00086320977 0.0086528739 0.007133505 -0.018376008 -395.2235 0 1616549 -395.2235 -395.2235 -0.011184027 -0.0029430623 -0.0080937249 -0.022515293 -395.2235 0 Loop time of 0.810887 on 1 procs for 458 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222547474 -395.223504863 -395.223504863 Force two-norm initial, final = 0.350254 2.99385e-05 Force max component initial, final = 0.293531 2.70457e-05 Final line search alpha, max atom move = 1 2.70457e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63931 | 0.63931 | 0.63931 | 0.0 | 78.84 Neigh | 0.084677 | 0.084677 | 0.084677 | 0.0 | 10.44 Comm | 0.042474 | 0.042474 | 0.042474 | 0.0 | 5.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.04382 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 106 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 : 1616549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616549 -395.25815 -395.25815 -118.29127 -212.71495 55.375594 -197.53447 -395.25815 0 1616600 -395.25869 -395.25869 -13.020691 -5.6719446 -5.8995244 -27.490604 -395.25869 0 1616700 -395.25872 -395.25872 0.22885802 -0.35212223 -0.50837902 1.5470753 -395.25872 0 1616800 -395.25872 -395.25872 -0.21474297 0.23861828 -0.79255078 -0.09029639 -395.25872 0 1616900 -395.25872 -395.25872 -0.30947431 -0.10298219 -0.59610399 -0.22933676 -395.25872 0 1617000 -395.25872 -395.25872 -0.056362381 -0.030386861 -0.13154087 -0.0071594081 -395.25872 0 1617100 -395.25872 -395.25872 -0.1628567 -0.20374128 -0.10587948 -0.17894933 -395.25872 0 1617200 -395.25872 -395.25872 -0.01849236 0.007334233 -0.045571331 -0.017239982 -395.25872 0 1617300 -395.25872 -395.25872 0.0022523471 0.02087002 -0.022887752 0.0087747736 -395.25872 0 1617400 -395.25872 -395.25872 6.8888402e-06 1.6437578e-05 8.7014671e-06 -4.4725248e-06 -395.25872 0 1617500 -395.25872 -395.25872 -1.1828492e-06 -2.091942e-06 -1.568272e-06 1.1166632e-07 -395.25872 0 1617576 -395.25872 -395.25872 -3.3943503e-08 -5.2777418e-08 -7.9877901e-08 3.0824809e-08 -395.25872 0 Loop time of 1.5363 on 1 procs for 1027 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258145205 -395.258718756 -395.258718756 Force two-norm initial, final = 0.359673 1.23452e-10 Force max component initial, final = 0.255452 9.58888e-11 Final line search alpha, max atom move = 1 9.58888e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 86.74 Neigh | 0.055706 | 0.055706 | 0.055706 | 0.0 | 3.63 Comm | 0.032059 | 0.032059 | 0.032059 | 0.0 | 2.09 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.07 Other | | 0.1147 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 52 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 : 1617576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617576 -395.28197 -395.28197 -108.63587 -258.81272 53.32205 -120.41695 -395.28197 0 1617600 -395.28214 -395.28214 -21.236944 -21.47855 -36.486834 -5.7454468 -395.28214 0 1617700 -395.28217 -395.28217 -0.15139956 0.43975591 -0.38023039 -0.51372421 -395.28217 0 1617800 -395.28217 -395.28217 -0.039169621 -0.075519816 -0.54501608 0.50302704 -395.28217 0 1617900 -395.28217 -395.28217 -0.00046848621 -0.01824521 0.10976366 -0.092923907 -395.28217 0 1618000 -395.28217 -395.28217 1.5692516e-06 1.2116526e-06 -8.1877911e-07 4.3148812e-06 -395.28217 0 1618072 -395.28217 -395.28217 7.4476158e-06 1.5443209e-05 3.702557e-07 6.5293824e-06 -395.28217 0 Loop time of 0.642799 on 1 procs for 496 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.281969981 -395.282166274 -395.282166274 Force two-norm initial, final = 0.349831 2.01771e-08 Force max component initial, final = 0.310755 1.85454e-08 Final line search alpha, max atom move = 1 1.85454e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5609 | 0.5609 | 0.5609 | 0.0 | 87.26 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.35 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.60 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.08 Other | | 0.04946 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 1618072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618072 -395.28936 -395.28936 -46.676704 -193.5278 60.71822 -7.2205345 -395.28936 0 1618100 -395.28944 -395.28944 7.6318257 12.748951 2.7249464 7.4215799 -395.28944 0 1618200 -395.28944 -395.28944 -1.3965061 -0.45080563 -1.4312296 -2.3074832 -395.28944 0 1618300 -395.28944 -395.28944 0.012544407 0.12052045 -0.080583992 -0.0023032325 -395.28944 0 1618400 -395.28944 -395.28944 -0.0013604544 0.0050264779 0.0049424837 -0.014050325 -395.28944 0 1618500 -395.28944 -395.28944 -3.6931867e-06 1.533622e-06 -8.6812576e-06 -3.9319245e-06 -395.28944 0 1618566 -395.28944 -395.28944 1.0909152e-08 2.3147455e-08 2.6229069e-08 -1.6649068e-08 -395.28944 0 Loop time of 0.689581 on 1 procs for 494 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.289361738 -395.289438352 -395.289438352 Force two-norm initial, final = 0.244489 5.49604e-11 Force max component initial, final = 0.232334 3.14813e-11 Final line search alpha, max atom move = 1 3.14813e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60208 | 0.60208 | 0.60208 | 0.0 | 87.31 Neigh | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.68 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 2.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.04646 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618566 -395.27818 -395.27818 43.681325 -46.574656 67.704001 109.91463 -395.27818 0 1618600 -395.27845 -395.27845 -2.0204762 -3.6203193 -3.2078897 0.7667803 -395.27845 0 1618700 -395.27846 -395.27846 -1.2341257 -1.1619129 -0.28945025 -2.2510139 -395.27846 0 1618800 -395.27846 -395.27846 -0.94137065 -0.64961551 -0.22825849 -1.946238 -395.27846 0 1618900 -395.27846 -395.27846 -0.63896145 0.40256076 -0.94727752 -1.3721676 -395.27846 0 1619000 -395.27846 -395.27846 -0.10253808 -0.033850313 -0.32441512 0.050651177 -395.27846 0 1619100 -395.27846 -395.27846 -0.0023509369 -0.022450457 -0.045567049 0.060964695 -395.27846 0 1619200 -395.27846 -395.27846 0.071014772 0.066167476 0.06539031 0.08148653 -395.27846 0 1619300 -395.27846 -395.27846 0.00082403853 0.0012618048 0.00066890889 0.00054140191 -395.27846 0 1619400 -395.27846 -395.27846 -2.1543212e-05 -1.9756304e-05 -2.5799312e-05 -1.907402e-05 -395.27846 0 1619436 -395.27846 -395.27846 -1.5858859e-05 5.7524885e-05 -5.2329903e-05 -5.2771561e-05 -395.27846 0 Loop time of 1.07667 on 1 procs for 870 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.278178141 -395.278462583 -395.278462583 Force two-norm initial, final = 0.17296 1.13131e-07 Force max component initial, final = 0.131947 6.90689e-08 Final line search alpha, max atom move = 1 6.90689e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93428 | 0.93428 | 0.93428 | 0.0 | 86.78 Neigh | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.07 Comm | 0.0271 | 0.0271 | 0.0271 | 0.0 | 2.52 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.09202 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 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 : 1619436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619436 -395.3229 -395.3229 -207.01973 -113.74192 -164.80736 -342.5099 -395.3229 0 1619500 -395.32431 -395.32431 -5.3134205 1.8864013 -7.0924136 -10.734249 -395.32431 0 1619600 -395.32435 -395.32435 2.3795996 1.1078565 5.4042163 0.62672609 -395.32435 0 1619700 -395.32435 -395.32435 -0.072359476 -0.71252289 0.25731392 0.23813054 -395.32435 0 1619800 -395.32435 -395.32435 0.0088911024 0.13862776 -0.41009447 0.29814002 -395.32435 0 1619900 -395.32435 -395.32435 -0.017081169 -0.040389806 -0.049168685 0.038314983 -395.32435 0 1620000 -395.32435 -395.32435 -0.00027000126 -0.00027263881 -0.00041341798 -0.00012394699 -395.32435 0 1620100 -395.32435 -395.32435 -0.00022546191 -0.00023418436 -0.0002308431 -0.00021135826 -395.32435 0 1620200 -395.32435 -395.32435 1.0434795e-08 8.5351695e-07 -8.5790393e-07 3.5691365e-08 -395.32435 0 1620300 -395.32435 -395.32435 -1.8843333e-08 -2.8853112e-07 3.0622414e-08 2.013787e-07 -395.32435 0 1620400 -395.32435 -395.32435 3.3058167e-08 3.5642127e-08 4.5850349e-08 1.7682024e-08 -395.32435 0 1620423 -395.32435 -395.32435 -4.7098071e-09 1.3698006e-09 8.6924259e-10 -1.6368465e-08 -395.32435 0 Loop time of 1.31553 on 1 procs for 987 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.322899539 -395.324354387 -395.324354387 Force two-norm initial, final = 0.488648 2.477e-11 Force max component initial, final = 0.41119 1.96505e-11 Final line search alpha, max atom move = 1 1.96505e-11 Iterations, force evaluations = 987 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 87.22 Neigh | 0.025891 | 0.025891 | 0.025891 | 0.0 | 1.97 Comm | 0.042989 | 0.042989 | 0.042989 | 0.0 | 3.27 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.08 Other | | 0.09799 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620423 -395.29757 -395.29757 111.66205 32.650579 97.844692 204.49088 -395.29757 0 1620500 -395.29816 -395.29816 -2.5043913 -1.1177099 1.673946 -8.0694101 -395.29816 0 1620600 -395.29817 -395.29817 0.3210972 0.55701357 0.24562532 0.16065272 -395.29817 0 1620700 -395.29817 -395.29817 1.0335348 0.27466958 0.88163822 1.9442966 -395.29817 0 1620800 -395.29817 -395.29817 -0.34033019 -0.37893857 -0.29838315 -0.34366886 -395.29817 0 1620900 -395.29817 -395.29817 0.0022063546 0.0059940778 -0.009125442 0.0097504281 -395.29817 0 1621000 -395.29817 -395.29817 0.024180541 0.031611531 0.028102435 0.012827657 -395.29817 0 1621100 -395.29817 -395.29817 0.00010236286 0.00037701413 8.0318212e-05 -0.00015024376 -395.29817 0 1621200 -395.29817 -395.29817 3.1180633e-06 3.0838322e-06 3.1013474e-06 3.1690104e-06 -395.29817 0 1621300 -395.29817 -395.29817 -4.2664896e-09 -5.7193095e-09 3.3365842e-09 -1.0416743e-08 -395.29817 0 1621367 -395.29817 -395.29817 4.5789966e-10 4.7702743e-10 1.2419069e-09 -3.4523534e-10 -395.29817 0 Loop time of 1.93516 on 1 procs for 944 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.297568947 -395.29816586 -395.29816586 Force two-norm initial, final = 0.285566 4.13171e-12 Force max component initial, final = 0.245433 1.49066e-12 Final line search alpha, max atom move = 1 1.49066e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.587 | 1.587 | 1.587 | 0.0 | 82.01 Neigh | 0.054673 | 0.054673 | 0.054673 | 0.0 | 2.83 Comm | 0.061742 | 0.061742 | 0.061742 | 0.0 | 3.19 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.06 Other | | 0.2304 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 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 : 1621367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621367 -395.25483 -395.25483 140.93879 66.812901 81.387863 274.6156 -395.25483 0 1621400 -395.25574 -395.25574 -50.182554 -63.049123 -29.660668 -57.837869 -395.25574 0 1621500 -395.25579 -395.25579 0.383403 1.3804932 0.41427984 -0.64456403 -395.25579 0 1621600 -395.25579 -395.25579 -0.023897801 0.36413578 -0.36283173 -0.072997457 -395.25579 0 1621700 -395.25579 -395.25579 0.091702793 0.19054153 0.15587731 -0.071310458 -395.25579 0 1621800 -395.25579 -395.25579 0.00014648319 0.0012882652 0.0058845527 -0.0067333683 -395.25579 0 1621900 -395.25579 -395.25579 4.0249023e-07 5.2839041e-05 8.9929089e-06 -6.0624479e-05 -395.25579 0 1622000 -395.25579 -395.25579 4.5174614e-08 4.4016576e-06 -2.3749921e-06 -1.8911416e-06 -395.25579 0 1622100 -395.25579 -395.25579 -2.23309e-09 1.0832626e-08 2.2851224e-09 -1.9817019e-08 -395.25579 0 1622139 -395.25579 -395.25579 2.0015314e-09 2.0298669e-09 -2.0821933e-09 6.0569206e-09 -395.25579 0 Loop time of 1.09765 on 1 procs for 772 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.254833408 -395.255789682 -395.255789682 Force two-norm initial, final = 0.365232 1.12929e-11 Force max component initial, final = 0.32964 7.27029e-12 Final line search alpha, max atom move = 1 7.27029e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.948 | 0.948 | 0.948 | 0.0 | 86.37 Neigh | 0.033402 | 0.033402 | 0.033402 | 0.0 | 3.04 Comm | 0.031686 | 0.031686 | 0.031686 | 0.0 | 2.89 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.08 Other | | 0.08356 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 206.31 Neighbor list builds = 58 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 : 1622139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622139 -395.20336 -395.20336 185.76334 123.55167 59.274173 374.46417 -395.20336 0 1622200 -395.20504 -395.20504 -18.240938 -2.9274157 -34.49138 -17.304017 -395.20504 0 1622300 -395.20512 -395.20512 -0.30656765 -0.15051534 0.027304735 -0.79649235 -395.20512 0 1622400 -395.20512 -395.20512 0.84442105 0.83087309 0.96892445 0.73346561 -395.20512 0 1622500 -395.20512 -395.20512 -0.01256809 -0.013281184 -0.012443571 -0.011979515 -395.20512 0 1622577 -395.20512 -395.20512 -3.89343e-06 -1.2454538e-05 5.8254053e-06 -5.0511576e-06 -395.20512 0 Loop time of 0.971756 on 1 procs for 438 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.203357259 -395.205124473 -395.205124473 Force two-norm initial, final = 0.493693 5.41241e-08 Force max component initial, final = 0.449571 1.49553e-08 Final line search alpha, max atom move = 0.5 7.47763e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74975 | 0.74975 | 0.74975 | 0.0 | 77.15 Neigh | 0.13752 | 0.13752 | 0.13752 | 0.0 | 14.15 Comm | 0.021771 | 0.021771 | 0.021771 | 0.0 | 2.24 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.05 Other | | 0.06213 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622577 -395.15309 -395.15309 164.44833 117.08012 27.649989 348.61488 -395.15309 0 1622600 -395.15439 -395.15439 -14.218304 8.1055994 -5.5179709 -45.24254 -395.15439 0 1622700 -395.15453 -395.15453 -2.1365481 -2.666311 -2.4901365 -1.2531967 -395.15453 0 1622800 -395.15453 -395.15453 0.021674981 0.13927631 -0.10046256 0.026211188 -395.15453 0 1622900 -395.15453 -395.15453 0.018802762 0.0057854022 0.034464084 0.016158799 -395.15453 0 1623000 -395.15453 -395.15453 -0.013292363 -0.022351152 -0.0069345724 -0.010591366 -395.15453 0 1623100 -395.15453 -395.15453 -0.0005893033 -0.00022313515 0.001317495 -0.0028622697 -395.15453 0 1623200 -395.15453 -395.15453 -0.00013226049 -0.00018101539 0.00013054164 -0.00034630771 -395.15453 0 1623300 -395.15453 -395.15453 1.0461189e-05 -5.1822951e-05 6.8342869e-05 1.4863648e-05 -395.15453 0 1623355 -395.15453 -395.15453 5.8499303e-08 -2.5065e-07 3.5889967e-07 6.7248247e-08 -395.15453 0 Loop time of 1.46058 on 1 procs for 778 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153089517 -395.154534399 -395.154534399 Force two-norm initial, final = 0.455816 5.65439e-10 Force max component initial, final = 0.418639 4.31145e-10 Final line search alpha, max atom move = 1 4.31145e-10 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2402 | 1.2402 | 1.2402 | 0.0 | 84.91 Neigh | 0.038754 | 0.038754 | 0.038754 | 0.0 | 2.65 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 3.51 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1293 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623355 -395.10544 -395.10544 88.717956 41.145413 -10.435865 235.44432 -395.10544 0 1623400 -395.106 -395.106 2.7494559 -9.0646525 17.042765 0.27025563 -395.106 0 1623500 -395.10602 -395.10602 0.93810349 1.2809537 1.068716 0.46464079 -395.10602 0 1623600 -395.10602 -395.10602 0.26469043 -0.17651407 0.64282895 0.3277564 -395.10602 0 1623700 -395.10602 -395.10602 0.38637628 0.26744722 0.65604583 0.2356358 -395.10602 0 1623800 -395.10602 -395.10602 0.0028620506 0.035702616 0.021471966 -0.04858843 -395.10602 0 1623900 -395.10602 -395.10602 -0.00029413663 -0.0052305534 0.0075696103 -0.0032214668 -395.10602 0 1624000 -395.10602 -395.10602 -3.7174352e-05 -0.00043626788 0.0012370851 -0.00091234032 -395.10602 0 1624100 -395.10602 -395.10602 -8.4152137e-07 -0.00047609624 0.00044730683 2.6264853e-05 -395.10602 0 1624200 -395.10602 -395.10602 -9.5663068e-08 -1.0227512e-07 -1.0347426e-07 -8.1239819e-08 -395.10602 0 1624300 -395.10602 -395.10602 -7.2362512e-10 -1.0712555e-09 5.0537515e-10 -1.604995e-09 -395.10602 0 1624363 -395.10602 -395.10602 5.0365177e-10 1.1455074e-09 1.5014744e-09 -1.1360264e-09 -395.10602 0 Loop time of 1.96505 on 1 procs for 1008 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1054391 -395.106020745 -395.106020745 Force two-norm initial, final = 0.294672 2.92191e-12 Force max component initial, final = 0.282798 1.80389e-12 Final line search alpha, max atom move = 1 1.80389e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6858 | 1.6858 | 1.6858 | 0.0 | 85.79 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 1.12 Comm | 0.070945 | 0.070945 | 0.070945 | 0.0 | 3.61 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.015321 | 0.015321 | 0.015321 | 0.0 | 0.78 Other | | 0.1707 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 42 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 : 1624363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624363 -395.06212 -395.06212 44.039827 -6.0685895 -36.004645 174.19271 -395.06212 0 1624400 -395.06236 -395.06236 -0.93692756 0.83095803 -2.8605279 -0.78121278 -395.06236 0 1624500 -395.06238 -395.06238 -0.60389474 -0.2086289 0.78701714 -2.3900725 -395.06238 0 1624600 -395.06238 -395.06238 -0.19575639 -0.23337191 -0.012574185 -0.34132308 -395.06238 0 1624700 -395.06238 -395.06238 -0.014178587 0.0043091233 -0.017186951 -0.029657934 -395.06238 0 1624800 -395.06238 -395.06238 0.044097552 0.039173575 0.050090712 0.043028368 -395.06238 0 1624900 -395.06238 -395.06238 6.7323358e-05 4.953505e-05 0.00013955088 1.2884147e-05 -395.06238 0 1625000 -395.06238 -395.06238 -4.5061286e-06 -4.8373873e-06 -3.9837252e-06 -4.6972732e-06 -395.06238 0 1625100 -395.06238 -395.06238 7.5424234e-08 9.4452038e-08 1.6061804e-07 -2.879738e-08 -395.06238 0 1625200 -395.06238 -395.06238 8.486236e-10 1.9948324e-09 -1.980531e-09 2.5315694e-09 -395.06238 0 1625224 -395.06238 -395.06238 1.728518e-11 1.6201916e-09 -5.6413809e-10 -1.004198e-09 -395.06238 0 Loop time of 1.44373 on 1 procs for 861 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062116673 -395.06238252 -395.06238252 Force two-norm initial, final = 0.217424 2.65346e-12 Force max component initial, final = 0.209252 1.94643e-12 Final line search alpha, max atom move = 1 1.94643e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 83.54 Neigh | 0.024627 | 0.024627 | 0.024627 | 0.0 | 1.71 Comm | 0.045802 | 0.045802 | 0.045802 | 0.0 | 3.17 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.166 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1625224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625224 -395.0275 -395.0275 29.379427 -19.934678 -36.301289 144.37425 -395.0275 0 1625300 -395.02764 -395.02764 4.0179355 8.0728729 1.978019 2.0029146 -395.02764 0 1625400 -395.02765 -395.02765 0.22935773 0.22074405 0.22435661 0.24297254 -395.02765 0 1625500 -395.02765 -395.02765 -0.00034154096 0.034626784 0.0085643683 -0.044215775 -395.02765 0 1625600 -395.02765 -395.02765 5.3637717e-05 0.0041878701 -0.0040725631 4.5606179e-05 -395.02765 0 1625700 -395.02765 -395.02765 -5.0794348e-08 -1.6126343e-07 1.4019816e-08 -5.1394287e-09 -395.02765 0 1625795 -395.02765 -395.02765 -1.9353042e-09 -1.9252576e-08 -9.8795561e-10 1.4434619e-08 -395.02765 0 Loop time of 0.888614 on 1 procs for 571 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027499085 -395.027645426 -395.027645426 Force two-norm initial, final = 0.182074 2.90407e-11 Force max component initial, final = 0.173443 2.31307e-11 Final line search alpha, max atom move = 1 2.31307e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78743 | 0.78743 | 0.78743 | 0.0 | 88.61 Neigh | 0.020037 | 0.020037 | 0.020037 | 0.0 | 2.25 Comm | 0.020034 | 0.020034 | 0.020034 | 0.0 | 2.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.06039 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625795 -395.00508 -395.00508 44.70679 -2.3524949 -1.1545757 137.62744 -395.00508 0 1625800 -395.00511 -395.00511 43.065823 -9.8434351 6.9655775 132.07533 -395.00511 0 1625900 -395.00519 -395.00519 -0.69062343 -1.1332685 -0.66754312 -0.27105863 -395.00519 0 1626000 -395.00519 -395.00519 0.075718619 0.12865353 0.022302803 0.076199524 -395.00519 0 1626100 -395.00519 -395.00519 0.026307008 -0.013524579 -0.0094171193 0.10186272 -395.00519 0 1626200 -395.00519 -395.00519 0.080124641 0.10343214 0.11207366 0.024868118 -395.00519 0 1626300 -395.00519 -395.00519 0.00018764154 0.00057174983 -0.00084211444 0.00083328922 -395.00519 0 1626340 -395.00519 -395.00519 1.4274983e-05 -0.00018553729 0.00016349371 6.4868532e-05 -395.00519 0 Loop time of 1.02368 on 1 procs for 545 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.005079915 -395.005192239 -395.005192239 Force two-norm initial, final = 0.166341 3.93695e-07 Force max component initial, final = 0.165346 2.22925e-07 Final line search alpha, max atom move = 1 2.22925e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90191 | 0.90191 | 0.90191 | 0.0 | 88.10 Neigh | 0.024179 | 0.024179 | 0.024179 | 0.0 | 2.36 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 1.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.07682 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 44 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 : 1626340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626340 -394.99678 -394.99678 69.308048 25.087489 49.711027 133.12563 -394.99678 0 1626400 -394.99688 -394.99688 -9.2889222 -6.9314647 -9.8781382 -11.057164 -394.99688 0 1626500 -394.99688 -394.99688 -0.044069076 -0.018328185 -0.00095188892 -0.11292716 -394.99688 0 1626600 -394.99688 -394.99688 -0.041812486 -0.0038491146 -0.012238367 -0.10934998 -394.99688 0 1626700 -394.99688 -394.99688 -0.00026997688 -0.00019539607 -0.000417275 -0.00019725957 -394.99688 0 1626800 -394.99688 -394.99688 -7.0768862e-08 5.9587516e-07 2.2830427e-06 -3.0912244e-06 -394.99688 0 1626900 -394.99688 -394.99688 2.2997887e-09 -1.066713e-08 2.5603238e-08 -8.0367421e-09 -394.99688 0 1626984 -394.99688 -394.99688 -3.0928724e-09 -2.8340104e-09 -2.083119e-09 -4.3614879e-09 -394.99688 0 Loop time of 1.13624 on 1 procs for 644 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.996782806 -394.996878604 -394.996878604 Force two-norm initial, final = 0.174048 7.08447e-12 Force max component initial, final = 0.159948 5.24014e-12 Final line search alpha, max atom move = 1 5.24014e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98024 | 0.98024 | 0.98024 | 0.0 | 86.27 Neigh | 0.014509 | 0.014509 | 0.014509 | 0.0 | 1.28 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 3.05 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.106 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23885 ave 23885 max 23885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23885 Ave neighs/atom = 205.905 Neighbor list builds = 28 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 : 1626984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626984 -395.00237 -395.00237 59.341414 19.347389 67.851255 90.825598 -395.00237 0 1627000 -395.00241 -395.00241 -0.094870348 -3.0447407 -12.654251 15.414381 -395.00241 0 1627100 -395.00242 -395.00242 0.55569341 0.51470988 0.51496986 0.63740049 -395.00242 0 1627200 -395.00242 -395.00242 -0.0093406856 -0.00176094 -0.080313677 0.05405256 -395.00242 0 1627300 -395.00242 -395.00242 -0.0036805709 -0.021276432 -0.00094159245 0.011176312 -395.00242 0 1627400 -395.00242 -395.00242 0.0059039423 0.0062100274 0.005511631 0.0059901684 -395.00242 0 1627500 -395.00242 -395.00242 -1.5827594e-05 -1.6949044e-06 1.6920609e-06 -4.7479939e-05 -395.00242 0 1627600 -395.00242 -395.00242 -6.6639441e-07 -1.2722649e-06 -5.027521e-06 4.3006027e-06 -395.00242 0 1627700 -395.00242 -395.00242 -1.0216423e-07 3.0285974e-06 -1.0421091e-06 -2.292981e-06 -395.00242 0 1627800 -395.00242 -395.00242 -1.9200347e-09 -3.0339835e-09 -1.7738386e-09 -9.5228187e-10 -395.00242 0 1627833 -395.00242 -395.00242 9.0333956e-10 1.0675186e-09 6.6200954e-10 9.8049051e-10 -395.00242 0 Loop time of 2.11509 on 1 procs for 849 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.002370213 -395.00242207 -395.00242207 Force two-norm initial, final = 0.139128 3.59711e-12 Force max component initial, final = 0.109137 1.28289e-12 Final line search alpha, max atom move = 1 1.28289e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8243 | 1.8243 | 1.8243 | 0.0 | 86.25 Neigh | 0.01018 | 0.01018 | 0.01018 | 0.0 | 0.48 Comm | 0.076345 | 0.076345 | 0.076345 | 0.0 | 3.61 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.203 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23881 ave 23881 max 23881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23881 Ave neighs/atom = 205.871 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627833 -395.01925 -395.01925 13.675241 -22.944808 53.277625 10.692904 -395.01925 0 1627900 -395.01934 -395.01934 0.9455008 1.0831343 0.82166227 0.93170585 -395.01934 0 1628000 -395.01934 -395.01934 0.13423318 -0.0062670868 0.33525183 0.073714785 -395.01934 0 1628100 -395.01934 -395.01934 -0.018922872 0.05275289 -0.044992542 -0.064528964 -395.01934 0 1628200 -395.01934 -395.01934 0.019032866 0.26350814 -0.22724096 0.020831413 -395.01934 0 1628300 -395.01934 -395.01934 0.0021304624 0.0017914416 0.0044432635 0.0001566821 -395.01934 0 1628400 -395.01934 -395.01934 -2.9778502e-05 0.00069183633 7.2959322e-06 -0.00078846776 -395.01934 0 1628500 -395.01934 -395.01934 2.1755622e-07 -4.3034266e-06 -6.1247504e-06 1.1080846e-05 -395.01934 0 1628600 -395.01934 -395.01934 -3.5926912e-09 -1.0728891e-07 6.0934963e-09 9.0417338e-08 -395.01934 0 1628700 -395.01934 -395.01934 -3.1267784e-09 -4.2212605e-09 -5.8845593e-09 7.2548453e-10 -395.01934 0 1628758 -395.01934 -395.01934 -3.1855425e-09 7.3892902e-09 -7.4749068e-10 -1.6198427e-08 -395.01934 0 Loop time of 2.34755 on 1 procs for 925 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.019246398 -395.019343 -395.019343 Force two-norm initial, final = 0.077817 2.19174e-11 Force max component initial, final = 0.0640241 1.94658e-11 Final line search alpha, max atom move = 1 1.94658e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.097 | 2.097 | 2.097 | 0.0 | 89.33 Neigh | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.11 Comm | 0.074804 | 0.074804 | 0.074804 | 0.0 | 3.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.05 Other | | 0.1717 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23897 ave 23897 max 23897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23897 Ave neighs/atom = 206.009 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 : 1628758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628758 -395.04386 -395.04386 -55.83581 -87.180264 16.443682 -96.770848 -395.04386 0 1628800 -395.04428 -395.04428 0.77402418 0.78776954 0.76897998 0.765323 -395.04428 0 1628900 -395.0443 -395.0443 0.50059838 0.95555994 -0.058455893 0.60469109 -395.0443 0 1629000 -395.0443 -395.0443 0.17374724 0.48102247 -0.042892671 0.08311193 -395.0443 0 1629100 -395.0443 -395.0443 -0.026705501 0.0019952826 -0.01364759 -0.068464194 -395.0443 0 1629200 -395.0443 -395.0443 2.8975254e-05 1.9673316e-05 0.00019459173 -0.00012733929 -395.0443 0 1629236 -395.0443 -395.0443 0.00023739699 0.00034041796 0.00039934661 -2.7573618e-05 -395.0443 0 Loop time of 1.32144 on 1 procs for 478 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043862177 -395.044299827 -395.044299827 Force two-norm initial, final = 0.168541 9.14552e-07 Force max component initial, final = 0.11629 4.79786e-07 Final line search alpha, max atom move = 1 4.79786e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1406 | 1.1406 | 1.1406 | 0.0 | 86.32 Neigh | 0.019882 | 0.019882 | 0.019882 | 0.0 | 1.50 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 1.48 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.05 Other | | 0.1406 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629236 -395.07402 -395.07402 -139.10391 -155.03477 -26.245863 -236.03108 -395.07402 0 1629300 -395.07542 -395.07542 1.1366748 -3.7418889 4.3135096 2.8384038 -395.07542 0 1629400 -395.07547 -395.07547 -1.3734808 -2.0424967 0.021123586 -2.0990692 -395.07547 0 1629500 -395.07547 -395.07547 -0.59613241 -0.53714096 -0.33116863 -0.92008764 -395.07547 0 1629600 -395.07547 -395.07547 -0.22834037 -0.68664016 -1.0803499 1.0819689 -395.07547 0 1629700 -395.07547 -395.07547 0.0058490895 -0.0044412611 -0.039788172 0.061776701 -395.07547 0 1629800 -395.07547 -395.07547 -0.051823886 0.011125506 -0.098285513 -0.068311651 -395.07547 0 1629900 -395.07547 -395.07547 0.027564761 0.030944908 0.049754653 0.0019947223 -395.07547 0 1630000 -395.07547 -395.07547 0.00048594153 -0.0014619778 0.0027477716 0.00017203081 -395.07547 0 1630100 -395.07547 -395.07547 2.9203392e-07 2.9239805e-07 3.0880839e-07 2.7489531e-07 -395.07547 0 1630200 -395.07547 -395.07547 6.9319063e-08 -2.7170193e-08 1.1568843e-07 1.1943896e-07 -395.07547 0 1630236 -395.07547 -395.07547 -2.6288635e-09 4.5309103e-09 -9.5753036e-09 -2.8421972e-09 -395.07547 0 Loop time of 2.45574 on 1 procs for 1000 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074017358 -395.075467906 -395.075467906 Force two-norm initial, final = 0.354727 1.35637e-11 Force max component initial, final = 0.283605 1.15004e-11 Final line search alpha, max atom move = 1 1.15004e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0997 | 2.0997 | 2.0997 | 0.0 | 85.50 Neigh | 0.10093 | 0.10093 | 0.10093 | 0.0 | 4.11 Comm | 0.05424 | 0.05424 | 0.05424 | 0.0 | 2.21 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.05 Other | | 0.1994 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23924 ave 23924 max 23924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23924 Ave neighs/atom = 206.241 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 : 1630236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630236 -395.10884 -395.10884 -161.6442 -138.77332 -64.47017 -281.68913 -395.10884 0 1630300 -395.11035 -395.11035 27.04855 40.581629 23.349766 17.214256 -395.11035 0 1630400 -395.11041 -395.11041 -0.17422463 -0.34999917 -0.02761865 -0.14505607 -395.11041 0 1630500 -395.11041 -395.11041 -0.22685423 -0.10325739 -0.058500774 -0.51880453 -395.11041 0 1630600 -395.11041 -395.11041 -0.043940076 0.36077413 -0.7867136 0.29411924 -395.11041 0 1630700 -395.11041 -395.11041 -0.018889563 -0.014458528 -0.020353977 -0.021856183 -395.11041 0 1630800 -395.11041 -395.11041 -1.0502257e-05 -1.1824371e-05 -2.554013e-05 5.8577292e-06 -395.11041 0 1630900 -395.11041 -395.11041 3.1095571e-07 1.5690182e-07 3.8963726e-07 3.8632806e-07 -395.11041 0 1631000 -395.11041 -395.11041 1.0473848e-08 1.045228e-08 1.2754632e-08 8.2146337e-09 -395.11041 0 1631100 -395.11041 -395.11041 3.6347192e-10 5.5570756e-10 -9.4126406e-10 1.4759723e-09 -395.11041 0 1631112 -395.11041 -395.11041 -8.7230903e-11 -4.8732522e-10 -2.965607e-09 3.1912395e-09 -395.11041 0 Loop time of 1.75537 on 1 procs for 876 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108841051 -395.110411279 -395.110411279 Force two-norm initial, final = 0.399586 6.89935e-12 Force max component initial, final = 0.33837 3.8334e-12 Final line search alpha, max atom move = 1 3.8334e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 87.47 Neigh | 0.044913 | 0.044913 | 0.044913 | 0.0 | 2.56 Comm | 0.061649 | 0.061649 | 0.061649 | 0.0 | 3.51 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.06 Other | | 0.1122 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23920 ave 23920 max 23920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23920 Ave neighs/atom = 206.207 Neighbor list builds = 72 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 : 1631112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631112 -395.13949 -395.13949 -117.94217 -56.827737 -93.103041 -203.89574 -395.13949 0 1631200 -395.14022 -395.14022 2.3420932 2.3635345 2.3464596 2.3162856 -395.14022 0 1631300 -395.14023 -395.14023 1.6016734 1.4507722 3.2833943 0.070853696 -395.14023 0 1631400 -395.14023 -395.14023 0.40211375 0.11363523 1.1652307 -0.072524674 -395.14023 0 1631500 -395.14023 -395.14023 -0.082196006 0.081355762 -0.14523316 -0.18271063 -395.14023 0 1631600 -395.14023 -395.14023 -0.028824421 -0.032156081 -0.075632293 0.021315111 -395.14023 0 1631700 -395.14023 -395.14023 -0.060979297 -0.030763428 -0.11297009 -0.039204371 -395.14023 0 1631800 -395.14023 -395.14023 -0.030970096 0.030245467 -0.011842568 -0.11131319 -395.14023 0 1631865 -395.14023 -395.14023 -0.019100678 -0.003029314 -0.022865263 -0.031407458 -395.14023 0 Loop time of 1.09447 on 1 procs for 753 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.139494108 -395.140227817 -395.140227817 Force two-norm initial, final = 0.287676 4.69908e-05 Force max component initial, final = 0.244854 3.77165e-05 Final line search alpha, max atom move = 1 3.77165e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94294 | 0.94294 | 0.94294 | 0.0 | 86.15 Neigh | 0.034191 | 0.034191 | 0.034191 | 0.0 | 3.12 Comm | 0.039244 | 0.039244 | 0.039244 | 0.0 | 3.59 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.07 Other | | 0.07716 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 62 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 : 1631865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631865 -395.15824 -395.15824 -82.817797 7.2534137 -105.85677 -149.85004 -395.15824 0 1631900 -395.15862 -395.15862 -3.9762937 -2.9657562 1.9461513 -10.909276 -395.15862 0 1632000 -395.15864 -395.15864 -0.90321058 -0.0039569901 -1.4629556 -1.2427191 -395.15864 0 1632100 -395.15864 -395.15864 0.022524398 0.022428053 -0.15414137 0.19928651 -395.15864 0 1632200 -395.15864 -395.15864 -0.023984001 -0.04245664 -0.09220658 0.062711218 -395.15864 0 1632300 -395.15864 -395.15864 -0.0019615446 -0.0014932132 -0.0030091885 -0.0013822321 -395.15864 0 1632400 -395.15864 -395.15864 5.6153002e-05 0.00010431498 -9.077222e-06 7.3221253e-05 -395.15864 0 1632500 -395.15864 -395.15864 -2.3620183e-08 4.7477492e-08 9.4846849e-08 -2.1318489e-07 -395.15864 0 1632559 -395.15864 -395.15864 -2.0703213e-09 -8.9801889e-10 -1.8198057e-09 -3.4931393e-09 -395.15864 0 Loop time of 0.982241 on 1 procs for 694 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158241042 -395.158642914 -395.158642914 Force two-norm initial, final = 0.226795 6.6207e-12 Force max component initial, final = 0.179917 4.19405e-12 Final line search alpha, max atom move = 1 4.19405e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83431 | 0.83431 | 0.83431 | 0.0 | 84.94 Neigh | 0.051058 | 0.051058 | 0.051058 | 0.0 | 5.20 Comm | 0.025614 | 0.025614 | 0.025614 | 0.0 | 2.61 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.07 Other | | 0.07034 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 Neighbor list builds = 64 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 : 1632559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632559 -395.16385 -395.16385 -7.4324217 134.09883 -89.780156 -66.615935 -395.16385 0 1632600 -395.16396 -395.16396 -2.4341309 -6.9991677 1.2430271 -1.5462521 -395.16396 0 1632700 -395.16397 -395.16397 -0.61903617 0.95300788 -1.8307686 -0.97934781 -395.16397 0 1632800 -395.16397 -395.16397 0.33501683 0.43095741 0.011595588 0.56249748 -395.16397 0 1632900 -395.16397 -395.16397 -0.0068539156 -0.17992745 0.012912725 0.14645298 -395.16397 0 1633000 -395.16397 -395.16397 0.00026244739 0.00029555616 -0.0038460875 0.0043378735 -395.16397 0 1633100 -395.16397 -395.16397 -0.00013460178 -0.00035720221 -2.4285249e-05 -2.231787e-05 -395.16397 0 1633200 -395.16397 -395.16397 -7.2318832e-06 1.0510143e-05 -1.8507205e-05 -1.3698588e-05 -395.16397 0 1633300 -395.16397 -395.16397 3.3864336e-07 -2.5728113e-07 1.0336124e-06 2.3959881e-07 -395.16397 0 1633400 -395.16397 -395.16397 3.6583965e-08 -1.3815407e-07 1.311587e-07 1.1674726e-07 -395.16397 0 1633500 -395.16397 -395.16397 1.4233805e-08 -2.550347e-08 7.3379463e-09 6.0866938e-08 -395.16397 0 1633600 -395.16397 -395.16397 -2.2696396e-09 -9.3978317e-09 8.2780733e-09 -5.6891605e-09 -395.16397 0 1633700 -395.16397 -395.16397 4.8509794e-09 5.5988535e-09 1.9852459e-09 6.9688389e-09 -395.16397 0 1633792 -395.16397 -395.16397 1.5111756e-10 2.2501727e-09 -2.5617735e-09 7.6495344e-10 -395.16397 0 Loop time of 1.42348 on 1 procs for 1233 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163848694 -395.163971783 -395.163971783 Force two-norm initial, final = 0.21103 4.74549e-12 Force max component initial, final = 0.160982 3.07574e-12 Final line search alpha, max atom move = 1 3.07574e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 88.69 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 0.81 Comm | 0.036287 | 0.036287 | 0.036287 | 0.0 | 2.55 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.08 Other | | 0.1117 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633792 -395.15642 -395.15642 93.05687 284.54947 -65.54211 60.163246 -395.15642 0 1633800 -395.15656 -395.15656 3.0445273 2.3635711 -3.5774287 10.347439 -395.15656 0 1633900 -395.15659 -395.15659 1.0634478 -0.094698055 1.8531555 1.4318858 -395.15659 0 1634000 -395.1566 -395.1566 0.5929968 0.79032175 0.69228447 0.2963842 -395.1566 0 1634100 -395.1566 -395.1566 0.48366938 0.44087559 0.76227634 0.24785622 -395.1566 0 1634200 -395.1566 -395.1566 -0.29624615 -0.19505534 -0.37038614 -0.32329698 -395.1566 0 1634300 -395.1566 -395.1566 -0.23590235 -0.35926562 0.013212155 -0.36165358 -395.1566 0 1634400 -395.1566 -395.1566 -0.1855465 0.047367365 -0.16539086 -0.438616 -395.1566 0 1634500 -395.1566 -395.1566 -0.36809219 0.032386337 -0.38934342 -0.7473195 -395.1566 0 1634600 -395.1566 -395.1566 0.0022835239 0.0018568585 0.0013473134 0.0036463999 -395.1566 0 1634700 -395.1566 -395.1566 3.3649687e-07 -6.3084249e-08 3.1286103e-06 -2.0560354e-06 -395.1566 0 1634800 -395.1566 -395.1566 1.7533736e-09 6.2204048e-08 -5.4544014e-08 -2.3999124e-09 -395.1566 0 1634847 -395.1566 -395.1566 -3.7748736e-09 9.9213659e-09 -1.5160319e-08 -6.0856671e-09 -395.1566 0 Loop time of 1.5743 on 1 procs for 1055 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156422274 -395.156596527 -395.156596527 Force two-norm initial, final = 0.358972 2.66508e-11 Force max component initial, final = 0.341583 1.82055e-11 Final line search alpha, max atom move = 1 1.82055e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 88.81 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.72 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 2.18 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.07 Other | | 0.1292 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634847 -395.13809 -395.13809 129.64115 299.94428 -63.209116 152.1883 -395.13809 0 1634900 -395.13866 -395.13866 -0.9953159 -2.7084448 2.2665456 -2.5440485 -395.13866 0 1635000 -395.13868 -395.13868 0.071999742 0.043640053 0.038704221 0.13365495 -395.13868 0 1635100 -395.13868 -395.13868 -0.00037924267 -0.00045812865 -0.00091024378 0.0002306444 -395.13868 0 1635186 -395.13868 -395.13868 -0.0001728094 0.00045041948 -0.00054056054 -0.00042828714 -395.13868 0 Loop time of 0.462937 on 1 procs for 339 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.138087254 -395.13868184 -395.13868184 Force two-norm initial, final = 0.415463 1.0108e-06 Force max component initial, final = 0.360115 6.49298e-07 Final line search alpha, max atom move = 1 6.49298e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38112 | 0.38112 | 0.38112 | 0.0 | 82.33 Neigh | 0.030684 | 0.030684 | 0.030684 | 0.0 | 6.63 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 2.91 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.08 Other | | 0.03719 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 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 : 1635186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635186 -395.11225 -395.11225 130.29648 246.89729 -63.832842 207.82499 -395.11225 0 1635200 -395.11308 -395.11308 -11.388751 -15.786068 -7.9960226 -10.384161 -395.11308 0 1635300 -395.11325 -395.11325 0.82239281 1.2257993 0.46710989 0.7742692 -395.11325 0 1635400 -395.11326 -395.11326 0.46492946 0.63262979 0.35366008 0.4084985 -395.11326 0 1635500 -395.11326 -395.11326 0.025404944 -0.0082486316 0.049168543 0.03529492 -395.11326 0 1635600 -395.11326 -395.11326 -0.0013591552 0.0064411614 0.0081035577 -0.018622185 -395.11326 0 1635700 -395.11326 -395.11326 0.0002409311 4.9079678e-05 0.00062769676 4.6016856e-05 -395.11326 0 1635800 -395.11326 -395.11326 4.1715238e-06 3.8434912e-06 4.005821e-06 4.6652593e-06 -395.11326 0 1635900 -395.11326 -395.11326 -1.2848112e-07 -1.0436267e-07 -1.474162e-07 -1.336645e-07 -395.11326 0 1635999 -395.11326 -395.11326 -1.3416899e-09 -3.067037e-09 -8.5398756e-10 -1.0404518e-10 -395.11326 0 Loop time of 1.66171 on 1 procs for 813 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112252321 -395.113258631 -395.113258631 Force two-norm initial, final = 0.404231 4.36047e-12 Force max component initial, final = 0.296493 3.68308e-12 Final line search alpha, max atom move = 1 3.68308e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 86.13 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 1.51 Comm | 0.043955 | 0.043955 | 0.043955 | 0.0 | 2.65 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.05 Other | | 0.1604 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 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 : 1635999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635999 -395.07995 -395.07995 106.67764 149.52312 -52.27079 222.7806 -395.07995 0 1636000 -395.07999 -395.07999 -97.307459 -72.311606 -174.97075 -44.640017 -395.07999 0 1636100 -395.0811 -395.0811 -0.3588173 -0.68456651 -0.21450449 -0.17738091 -395.0811 0 1636200 -395.0811 -395.0811 -0.55997805 -0.46644774 -0.95690876 -0.25657766 -395.0811 0 1636300 -395.0811 -395.0811 -0.82509431 -1.1488317 -0.99876409 -0.32768713 -395.0811 0 1636400 -395.0811 -395.0811 -0.12299192 -0.11538091 -0.16818821 -0.085406627 -395.0811 0 1636500 -395.0811 -395.0811 -0.08053082 -0.05797688 -0.085272349 -0.098343232 -395.0811 0 1636600 -395.0811 -395.0811 -0.10184023 -0.27262076 -0.042406991 0.00950706 -395.0811 0 1636700 -395.0811 -395.0811 -0.093638202 -0.16480076 -0.095337402 -0.020776446 -395.0811 0 1636800 -395.0811 -395.0811 0.0043276812 0.0050455556 0.0020800198 0.0058574682 -395.0811 0 1636900 -395.0811 -395.0811 0.00010434738 -7.8508165e-05 0.00020610057 0.00018544973 -395.0811 0 1637000 -395.0811 -395.0811 1.1825964e-07 -6.1985747e-07 7.2745046e-07 2.4718592e-07 -395.0811 0 1637099 -395.0811 -395.0811 3.0307089e-08 3.5896974e-08 3.3180577e-08 2.1843716e-08 -395.0811 0 Loop time of 2.20877 on 1 procs for 1100 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079949866 -395.081097219 -395.081097219 Force two-norm initial, final = 0.342506 8.85933e-11 Force max component initial, final = 0.267597 4.31221e-11 Final line search alpha, max atom move = 1 4.31221e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9545 | 1.9545 | 1.9545 | 0.0 | 88.49 Neigh | 0.076325 | 0.076325 | 0.076325 | 0.0 | 3.46 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 1.54 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.05 Other | | 0.1426 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637099 -395.03963 -395.03963 41.937346 -36.069067 -34.131058 196.01216 -395.03963 0 1637100 -395.03967 -395.03967 -93.075819 -100.92392 -97.412152 -80.891387 -395.03967 0 1637200 -395.04065 -395.04065 -5.1052111 -4.6864078 -6.2350179 -4.3942075 -395.04065 0 1637300 -395.04066 -395.04066 0.82070996 0.89059046 1.2600425 0.31149688 -395.04066 0 1637400 -395.04066 -395.04066 0.12700784 0.37551277 -0.053897382 0.059408129 -395.04066 0 1637500 -395.04066 -395.04066 -0.011885801 -0.007876396 0.024944346 -0.052725352 -395.04066 0 1637600 -395.04066 -395.04066 -6.4438196e-05 -0.0002192127 8.4916268e-05 -5.9018152e-05 -395.04066 0 1637700 -395.04066 -395.04066 4.0726872e-06 2.3725902e-05 7.7848354e-06 -1.9292676e-05 -395.04066 0 1637800 -395.04066 -395.04066 1.4117736e-08 5.6783289e-09 -1.6536079e-08 5.321096e-08 -395.04066 0 1637900 -395.04066 -395.04066 -3.5663041e-09 1.2092216e-09 -4.9995179e-09 -6.908616e-09 -395.04066 0 1638000 -395.04066 -395.04066 9.131604e-10 2.1614268e-09 -1.5219525e-09 2.1000068e-09 -395.04066 0 1638062 -395.04066 -395.04066 1.1293652e-09 1.059891e-09 -7.2608685e-11 2.4008132e-09 -395.04066 0 Loop time of 1.78631 on 1 procs for 963 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.03963476 -395.040655707 -395.040655707 Force two-norm initial, final = 0.261328 3.23376e-12 Force max component initial, final = 0.235492 2.88398e-12 Final line search alpha, max atom move = 1 2.88398e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4611 | 1.4611 | 1.4611 | 0.0 | 81.79 Neigh | 0.06979 | 0.06979 | 0.06979 | 0.0 | 3.91 Comm | 0.0781 | 0.0781 | 0.0781 | 0.0 | 4.37 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.06 Other | | 0.1761 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638062 -394.9903 -394.9903 -10.705436 -216.65649 -11.969337 196.50952 -394.9903 0 1638100 -394.99146 -394.99146 -2.0250553 -20.482558 -8.6176966 23.025089 -394.99146 0 1638200 -394.99152 -394.99152 -0.57434105 -1.4200264 -0.31953362 0.016536862 -394.99152 0 1638300 -394.99152 -394.99152 -0.31430498 0.40745634 -0.32489672 -1.0254746 -394.99152 0 1638400 -394.99153 -394.99153 -0.12453869 -0.8062242 0.19372325 0.23888487 -394.99153 0 1638500 -394.99153 -394.99153 -0.046388683 -0.072117904 -0.0088038524 -0.058244293 -394.99153 0 1638600 -394.99153 -394.99153 -0.0025913147 -0.0049901249 0.0012246355 -0.0040084546 -394.99153 0 1638700 -394.99153 -394.99153 -9.9851172e-05 -0.00016957273 -8.5961069e-05 -4.4019715e-05 -394.99153 0 1638800 -394.99153 -394.99153 -8.2916312e-09 2.9716774e-09 2.7094144e-08 -5.4940715e-08 -394.99153 0 1638883 -394.99153 -394.99153 6.252851e-08 1.3693059e-07 -2.5761328e-08 7.6416269e-08 -394.99153 0 Loop time of 1.74742 on 1 procs for 821 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990303343 -394.991525231 -394.991525231 Force two-norm initial, final = 0.366542 1.91911e-10 Force max component initial, final = 0.260322 1.64596e-10 Final line search alpha, max atom move = 1 1.64596e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 88.18 Neigh | 0.030945 | 0.030945 | 0.030945 | 0.0 | 1.77 Comm | 0.043028 | 0.043028 | 0.043028 | 0.0 | 2.46 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1315 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23892 ave 23892 max 23892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23892 Ave neighs/atom = 205.966 Neighbor list builds = 60 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 : 1638883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638883 -394.93549 -394.93549 34.725391 -205.69932 14.246636 295.62885 -394.93549 0 1638900 -394.93771 -394.93771 11.068808 -7.6278375 10.026444 30.807819 -394.93771 0 1639000 -394.93799 -394.93799 0.040043814 -0.73966424 -0.14460173 1.0043974 -394.93799 0 1639100 -394.93799 -394.93799 0.54326857 0.5191722 0.86193354 0.24869998 -394.93799 0 1639200 -394.93799 -394.93799 0.31234711 0.28950881 0.23461772 0.41291479 -394.93799 0 1639300 -394.93799 -394.93799 -0.0069057603 -0.0064747661 -0.006025681 -0.0082168339 -394.93799 0 1639400 -394.93799 -394.93799 -0.00053638699 0.0010289985 -0.0032603254 0.00062216594 -394.93799 0 1639500 -394.93799 -394.93799 -6.3704316e-07 -1.7892416e-05 1.708631e-05 -1.1050234e-06 -394.93799 0 1639600 -394.93799 -394.93799 5.3364045e-09 1.3815561e-08 -6.5259786e-09 8.7196311e-09 -394.93799 0 1639679 -394.93799 -394.93799 -2.2339096e-09 -1.9583212e-09 -1.3335843e-09 -3.4098233e-09 -394.93799 0 Loop time of 1.18987 on 1 procs for 796 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935492016 -394.937991744 -394.937991744 Force two-norm initial, final = 0.455144 6.97732e-12 Force max component initial, final = 0.35523 4.09633e-12 Final line search alpha, max atom move = 1 4.09633e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 84.27 Neigh | 0.078355 | 0.078355 | 0.078355 | 0.0 | 6.59 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 2.15 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.07 Other | | 0.08221 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 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 : 1639679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639679 -394.88484 -394.88484 100.2208 -80.79275 24.849946 356.60519 -394.88484 0 1639700 -394.88763 -394.88763 25.033663 39.463409 11.223123 24.414456 -394.88763 0 1639800 -394.88796 -394.88796 -7.9080027 1.3436424 -25.68295 0.6152995 -394.88796 0 1639900 -394.88797 -394.88797 0.78555727 1.3187844 0.32028122 0.71760616 -394.88797 0 1640000 -394.88797 -394.88797 0.10444463 0.0079045932 0.083585674 0.22184363 -394.88797 0 1640100 -394.88797 -394.88797 0.0072039302 -0.012952918 0.039477958 -0.00491325 -394.88797 0 1640200 -394.88797 -394.88797 0.076952969 0.031122214 0.13321788 0.066518811 -394.88797 0 1640297 -394.88797 -394.88797 -0.025676513 -0.049702896 0.016225343 -0.043551986 -394.88797 0 Loop time of 0.913661 on 1 procs for 618 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.884839449 -394.887969529 -394.887969529 Force two-norm initial, final = 0.468319 8.56825e-05 Force max component initial, final = 0.428574 5.97633e-05 Final line search alpha, max atom move = 1 5.97633e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79059 | 0.79059 | 0.79059 | 0.0 | 86.53 Neigh | 0.043153 | 0.043153 | 0.043153 | 0.0 | 4.72 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 2.32 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.07 Other | | 0.05804 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640297 -394.8405 -394.8405 102.42391 -30.822858 15.69265 322.40195 -394.8405 0 1640300 -394.84067 -394.84067 170.91816 143.36105 138.92104 230.47238 -394.84067 0 1640400 -394.84293 -394.84293 2.862823 0.98450697 0.45194432 7.1520176 -394.84293 0 1640500 -394.84294 -394.84294 -0.074248754 -0.0038951793 -0.13823236 -0.080618722 -394.84294 0 1640600 -394.84294 -394.84294 -0.032217585 -0.034903898 -0.11636228 0.054613424 -394.84294 0 1640700 -394.84294 -394.84294 -0.0023819911 -0.004275924 -0.0055882593 0.00271821 -394.84294 0 1640800 -394.84294 -394.84294 -4.8880509e-06 -4.4605473e-06 -6.4142049e-06 -3.7894006e-06 -394.84294 0 1640900 -394.84294 -394.84294 -7.2188138e-09 -2.0678943e-08 1.3120879e-08 -1.4098378e-08 -394.84294 0 1640960 -394.84294 -394.84294 -1.1023052e-09 -1.2778042e-09 -1.4848306e-09 -5.4428094e-10 -394.84294 0 Loop time of 0.799653 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.840504251 -394.842937904 -394.842937904 Force two-norm initial, final = 0.415036 3.66704e-12 Force max component initial, final = 0.387571 1.78529e-12 Final line search alpha, max atom move = 1 1.78529e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67825 | 0.67825 | 0.67825 | 0.0 | 84.82 Neigh | 0.03528 | 0.03528 | 0.03528 | 0.0 | 4.41 Comm | 0.022243 | 0.022243 | 0.022243 | 0.0 | 2.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.06304 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 66 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 : 1640960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640960 -394.80074 -394.80074 110.6773 -0.079757154 7.8707342 324.24091 -394.80074 0 1641000 -394.80282 -394.80282 -6.2066406 -6.7753917 -3.5009576 -8.3435727 -394.80282 0 1641100 -394.8029 -394.8029 -2.4763586 -6.6573262 0.95326382 -1.7250133 -394.8029 0 1641200 -394.8029 -394.8029 0.27903121 0.30949768 0.37919163 0.14840432 -394.8029 0 1641300 -394.8029 -394.8029 0.10324422 0.067404928 0.14814896 0.09417878 -394.8029 0 1641400 -394.8029 -394.8029 0.0047757379 -0.098316604 -0.0040882718 0.11673209 -394.8029 0 1641500 -394.8029 -394.8029 4.353199e-05 -0.00081737764 0.0014781626 -0.00053018895 -394.8029 0 1641600 -394.8029 -394.8029 -1.6727287e-05 -1.1781875e-05 -3.3253672e-05 -5.1463125e-06 -394.8029 0 1641613 -394.8029 -394.8029 1.8751846e-06 1.1465467e-05 -1.1734215e-05 5.8943017e-06 -394.8029 0 Loop time of 0.942722 on 1 procs for 653 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800735479 -394.802904045 -394.802904045 Force two-norm initial, final = 0.411866 3.82802e-08 Force max component initial, final = 0.389876 1.41127e-08 Final line search alpha, max atom move = 1 1.41127e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7929 | 0.7929 | 0.7929 | 0.0 | 84.11 Neigh | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.92 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 2.32 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.07 Other | | 0.09952 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 54 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 : 1641613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641613 -394.76681 -394.76681 119.48587 23.564804 -0.17933271 335.07215 -394.76681 0 1641700 -394.76874 -394.76874 0.31552307 0.4486574 -2.3435044 2.8414163 -394.76874 0 1641800 -394.76878 -394.76878 1.1020246 2.0886659 0.26635955 0.95104843 -394.76878 0 1641900 -394.76878 -394.76878 0.47843017 0.83568235 -0.19977026 0.79937841 -394.76878 0 1642000 -394.76878 -394.76878 0.18814349 0.25461263 0.1873608 0.12245704 -394.76878 0 1642100 -394.76878 -394.76878 -0.27857951 -0.2970566 -0.48646867 -0.052213259 -394.76878 0 1642200 -394.76878 -394.76878 -0.15603337 -0.11859731 -0.21702064 -0.13248214 -394.76878 0 1642225 -394.76878 -394.76878 -0.006744396 0.0066134488 0.024753645 -0.051600281 -394.76878 0 Loop time of 1.17015 on 1 procs for 612 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.766812139 -394.768782227 -394.768782227 Force two-norm initial, final = 0.422005 9.57187e-05 Force max component initial, final = 0.402999 6.20567e-05 Final line search alpha, max atom move = 1 6.20567e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99954 | 0.99954 | 0.99954 | 0.0 | 85.42 Neigh | 0.087715 | 0.087715 | 0.087715 | 0.0 | 7.50 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 1.84 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.06058 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24101 ave 24101 max 24101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24101 Ave neighs/atom = 207.767 Neighbor list builds = 72 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 : 1642225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642225 -394.73994 -394.73994 123.78508 49.529522 -7.2000866 329.0258 -394.73994 0 1642300 -394.74151 -394.74151 -19.738704 -6.7185907 -46.838912 -5.6586097 -394.74151 0 1642400 -394.74158 -394.74158 -0.75683351 -0.60413335 -1.0394059 -0.62696128 -394.74158 0 1642500 -394.74158 -394.74158 0.032576179 0.015397445 0.0064963053 0.075834786 -394.74158 0 1642600 -394.74158 -394.74158 -0.020670855 0.0092772687 -0.031455034 -0.039834799 -394.74158 0 1642700 -394.74158 -394.74158 -0.00020933069 0.00082373805 -0.0007099112 -0.00074181893 -394.74158 0 1642800 -394.74158 -394.74158 -5.9469829e-05 -8.039794e-05 -1.805991e-05 -7.9951636e-05 -394.74158 0 1642900 -394.74158 -394.74158 -5.6786506e-07 -6.3252997e-06 4.1476368e-06 4.740677e-07 -394.74158 0 1643000 -394.74158 -394.74158 -1.8938187e-08 -2.2276044e-08 -1.6187496e-08 -1.8351023e-08 -394.74158 0 1643050 -394.74158 -394.74158 -7.0986134e-09 -1.6167574e-09 -1.1764911e-08 -7.9141715e-09 -394.74158 0 Loop time of 1.00426 on 1 procs for 825 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739938721 -394.74157961 -394.74157961 Force two-norm initial, final = 0.414396 1.71961e-11 Force max component initial, final = 0.395827 1.41579e-11 Final line search alpha, max atom move = 1 1.41579e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85857 | 0.85857 | 0.85857 | 0.0 | 85.49 Neigh | 0.035072 | 0.035072 | 0.035072 | 0.0 | 3.49 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 2.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.09 Other | | 0.08182 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24089 ave 24089 max 24089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24089 Ave neighs/atom = 207.664 Neighbor list builds = 74 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 : 1643050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643050 -394.72045 -394.72045 120.00753 76.214958 -11.057385 294.86501 -394.72045 0 1643100 -394.72154 -394.72154 16.966284 8.1536307 14.342256 28.402966 -394.72154 0 1643200 -394.72161 -394.72161 2.9716725 8.1550245 1.4209663 -0.66097336 -394.72161 0 1643300 -394.72162 -394.72162 0.13088635 0.34401304 0.48610747 -0.43746145 -394.72162 0 1643400 -394.72162 -394.72162 -0.0010937453 -0.00082255368 -0.0013626632 -0.0010960191 -394.72162 0 1643500 -394.72162 -394.72162 -4.1562963e-10 6.7110383e-09 3.6951944e-09 -1.1653122e-08 -394.72162 0 1643592 -394.72162 -394.72162 -6.7013598e-10 2.5745059e-09 -1.6925341e-10 -4.4156604e-09 -394.72162 0 Loop time of 0.702874 on 1 procs for 542 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.720450501 -394.721616305 -394.721616305 Force two-norm initial, final = 0.376702 8.10904e-12 Force max component initial, final = 0.354819 5.31325e-12 Final line search alpha, max atom move = 1 5.31325e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59428 | 0.59428 | 0.59428 | 0.0 | 84.55 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 5.82 Comm | 0.018332 | 0.018332 | 0.018332 | 0.0 | 2.61 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.07 Other | | 0.04872 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 82 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 : 1643592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643592 -394.70798 -394.70798 101.96091 87.427967 -12.094606 230.54938 -394.70798 0 1643600 -394.70839 -394.70839 -5.3572005 0.90649197 -10.414439 -6.5636542 -394.70839 0 1643700 -394.70862 -394.70862 -0.17830848 -0.58430843 0.13876122 -0.089378242 -394.70862 0 1643800 -394.70862 -394.70862 0.15561323 -0.07130728 0.31424579 0.22390119 -394.70862 0 1643900 -394.70862 -394.70862 0.10426503 -0.0443002 0.04742948 0.3096658 -394.70862 0 1644000 -394.70862 -394.70862 0.038060956 0.2268735 -0.13174505 0.019054415 -394.70862 0 1644100 -394.70862 -394.70862 0.074658327 0.11979039 0.054802371 0.049382222 -394.70862 0 1644200 -394.70862 -394.70862 0.057954243 0.090125557 0.032561721 0.051175451 -394.70862 0 1644300 -394.70862 -394.70862 0.0060623094 -0.0089004869 0.023049972 0.004037443 -394.70862 0 1644400 -394.70862 -394.70862 1.4902195e-07 1.0514622e-06 1.1663334e-06 -1.7707297e-06 -394.70862 0 1644466 -394.70862 -394.70862 -1.2342137e-07 2.5718255e-07 -5.9508601e-07 -3.2360664e-08 -394.70862 0 Loop time of 1.43461 on 1 procs for 874 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707984215 -394.708623155 -394.708623155 Force two-norm initial, final = 0.303197 7.83735e-10 Force max component initial, final = 0.277491 7.16453e-10 Final line search alpha, max atom move = 1 7.16453e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 86.10 Neigh | 0.040638 | 0.040638 | 0.040638 | 0.0 | 2.83 Comm | 0.029345 | 0.029345 | 0.029345 | 0.0 | 2.05 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.07 Other | | 0.1283 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 44 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 : 1644466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644466 -394.70189 -394.70189 62.50827 67.673721 -13.899249 133.75034 -394.70189 0 1644500 -394.70206 -394.70206 -14.840113 -21.910222 13.047454 -35.657572 -394.70206 0 1644600 -394.70208 -394.70208 -4.7401227 -6.9649721 -2.4076166 -4.8477795 -394.70208 0 1644700 -394.70208 -394.70208 -0.56224678 -0.59752903 -0.50742545 -0.58178587 -394.70208 0 1644800 -394.70208 -394.70208 0.028423691 0.020848474 0.036536065 0.027886534 -394.70208 0 1644900 -394.70208 -394.70208 -4.6296771e-08 -4.430264e-07 -3.1454642e-07 6.186825e-07 -394.70208 0 1645000 -394.70208 -394.70208 -1.0864136e-08 -1.5205109e-09 -1.5158203e-08 -1.5913695e-08 -394.70208 0 1645062 -394.70208 -394.70208 1.9964154e-08 3.2666368e-08 4.9200445e-09 2.2306049e-08 -394.70208 0 Loop time of 0.679873 on 1 procs for 596 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 = -394.701886537 -394.702082289 -394.702082289 Force two-norm initial, final = 0.183824 4.83914e-11 Force max component initial, final = 0.161013 3.93268e-11 Final line search alpha, max atom move = 1 3.93268e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5821 | 0.5821 | 0.5821 | 0.0 | 85.62 Neigh | 0.023647 | 0.023647 | 0.023647 | 0.0 | 3.48 Comm | 0.018864 | 0.018864 | 0.018864 | 0.0 | 2.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.08 Other | | 0.0545 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1645062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645062 -394.70158 -394.70158 6.8643554 19.721335 -19.262807 20.134538 -394.70158 0 1645100 -394.7016 -394.7016 0.62857557 -0.59102424 2.4302071 0.046543882 -394.7016 0 1645200 -394.7016 -394.7016 -0.0062650786 0.0016898833 -0.071470276 0.050985157 -394.7016 0 1645300 -394.7016 -394.7016 0.028097808 0.0067614335 0.0075503479 0.069981643 -394.7016 0 1645400 -394.7016 -394.7016 0.39640205 0.5248577 0.13866672 0.52568175 -394.7016 0 1645500 -394.7016 -394.7016 0.00040164624 -0.0097857714 0.017740924 -0.0067502143 -394.7016 0 1645600 -394.7016 -394.7016 0.0010399505 0.0009389248 0.00086800824 0.0013129185 -394.7016 0 1645700 -394.7016 -394.7016 9.0154441e-05 4.5361817e-05 0.00022371476 1.3867482e-06 -394.7016 0 1645800 -394.7016 -394.7016 2.8061734e-06 3.5706587e-06 2.4951191e-06 2.3527423e-06 -394.7016 0 1645900 -394.7016 -394.7016 -2.6447344e-09 -1.9231941e-09 -4.2281553e-09 -1.7828537e-09 -394.7016 0 1645947 -394.7016 -394.7016 -1.408354e-09 -1.8534359e-09 -2.1864229e-09 -1.8520335e-10 -394.7016 0 Loop time of 1.61406 on 1 procs for 885 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701584198 -394.70160325 -394.70160325 Force two-norm initial, final = 0.0424603 3.94792e-12 Force max component initial, final = 0.0242413 2.63251e-12 Final line search alpha, max atom move = 1 2.63251e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 87.77 Neigh | 0.0058503 | 0.0058503 | 0.0058503 | 0.0 | 0.36 Comm | 0.069047 | 0.069047 | 0.069047 | 0.0 | 4.28 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.1213 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645947 -394.70718 -394.70718 -40.122919 -18.24945 -18.591331 -83.527976 -394.70718 0 1646000 -394.70735 -394.70735 1.7989735 -3.0697193 -4.9652243 13.431864 -394.70735 0 1646100 -394.70736 -394.70736 0.25716876 0.056075527 0.18946231 0.52596843 -394.70736 0 1646200 -394.70736 -394.70736 -0.0057276579 -0.27709169 0.17352133 0.086387387 -394.70736 0 1646300 -394.70736 -394.70736 -0.00094832055 0.014739892 -0.011959372 -0.0056254822 -394.70736 0 1646400 -394.70736 -394.70736 8.9381683e-06 9.4475161e-06 7.3678528e-06 9.999136e-06 -394.70736 0 1646500 -394.70736 -394.70736 -1.1854013e-08 -2.2182854e-07 1.7260704e-07 1.3659468e-08 -394.70736 0 1646600 -394.70736 -394.70736 -6.0750556e-10 5.9554421e-10 2.0982086e-09 -4.5162695e-09 -394.70736 0 1646649 -394.70736 -394.70736 1.9791972e-09 2.4576743e-09 3.2178021e-09 2.6211509e-10 -394.70736 0 Loop time of 0.931034 on 1 procs for 702 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707181023 -394.707358184 -394.707358184 Force two-norm initial, final = 0.111088 6.13923e-12 Force max component initial, final = 0.100566 3.87383e-12 Final line search alpha, max atom move = 1 3.87383e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80598 | 0.80598 | 0.80598 | 0.0 | 86.57 Neigh | 0.023392 | 0.023392 | 0.023392 | 0.0 | 2.51 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 2.67 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.08 Other | | 0.07583 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 38 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 : 1646649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646649 -394.71951 -394.71951 -70.597947 -30.829935 -10.676633 -170.28727 -394.71951 0 1646700 -394.72006 -394.72006 -1.2647666 2.0462269 -6.1576884 0.31716152 -394.72006 0 1646800 -394.72009 -394.72009 0.19880499 0.6432463 0.61485525 -0.66168658 -394.72009 0 1646900 -394.72009 -394.72009 -0.31325039 -0.36441745 -0.32496597 -0.25036776 -394.72009 0 1647000 -394.72009 -394.72009 -0.015864677 -0.023037881 -0.01631534 -0.0082408091 -394.72009 0 1647100 -394.72009 -394.72009 -0.00089912905 -0.0011328894 -0.00088635211 -0.00067814559 -394.72009 0 1647200 -394.72009 -394.72009 2.5059487e-05 2.985042e-05 2.9063031e-05 1.6265011e-05 -394.72009 0 1647300 -394.72009 -394.72009 -5.1383012e-07 -7.582922e-07 -6.8553075e-07 -9.7667409e-08 -394.72009 0 1647400 -394.72009 -394.72009 -1.5777265e-11 -8.9538642e-09 4.1203086e-09 4.7862238e-09 -394.72009 0 1647480 -394.72009 -394.72009 -2.5153946e-08 -2.0476272e-08 -2.8222432e-08 -2.6763134e-08 -394.72009 0 Loop time of 1.12498 on 1 procs for 831 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719508221 -394.720086326 -394.720086326 Force two-norm initial, final = 0.217456 5.30092e-11 Force max component initial, final = 0.205004 3.39697e-11 Final line search alpha, max atom move = 1 3.39697e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97952 | 0.97952 | 0.97952 | 0.0 | 87.07 Neigh | 0.014167 | 0.014167 | 0.014167 | 0.0 | 1.26 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 2.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.08 Other | | 0.1015 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24050 ave 24050 max 24050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24050 Ave neighs/atom = 207.328 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647480 -394.7398 -394.7398 -92.379038 -28.324135 -3.9368935 -244.87609 -394.7398 0 1647500 -394.74076 -394.74076 -0.50151861 1.9559006 -7.8789511 4.4184947 -394.74076 0 1647600 -394.74092 -394.74092 3.3787481 2.5488424 0.4503506 7.1370514 -394.74092 0 1647700 -394.74092 -394.74092 1.6112226 -0.0833636 2.7412728 2.1757586 -394.74092 0 1647800 -394.74093 -394.74093 -0.099638148 -0.24689612 0.15333705 -0.20535537 -394.74093 0 1647900 -394.74093 -394.74093 -0.0012960655 -0.00097684228 -0.0010937572 -0.001817597 -394.74093 0 1648000 -394.74093 -394.74093 -1.1945729e-05 -7.179145e-06 -9.3606446e-06 -1.9297397e-05 -394.74093 0 1648100 -394.74093 -394.74093 -2.5617511e-07 -2.6266492e-07 -2.7430414e-07 -2.3155626e-07 -394.74093 0 1648122 -394.74093 -394.74093 -2.1357215e-08 -2.9616903e-08 -5.0294576e-08 1.5839833e-08 -394.74093 0 Loop time of 0.92272 on 1 procs for 642 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739801417 -394.740931983 -394.740931983 Force two-norm initial, final = 0.308333 7.87137e-11 Force max component initial, final = 0.294752 6.05225e-11 Final line search alpha, max atom move = 1 6.05225e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78556 | 0.78556 | 0.78556 | 0.0 | 85.14 Neigh | 0.039083 | 0.039083 | 0.039083 | 0.0 | 4.24 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 2.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.08 Other | | 0.0725 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 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 : 1648122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648122 -394.76936 -394.76936 -113.66457 -25.143423 -4.832803 -311.01748 -394.76936 0 1648200 -394.77109 -394.77109 -64.133689 -89.963074 -28.251232 -74.186762 -394.77109 0 1648300 -394.77112 -394.77112 2.3008741 4.2910107 2.2035388 0.40807287 -394.77112 0 1648400 -394.77113 -394.77113 -0.20757169 -0.0045764434 -0.36472243 -0.25341619 -394.77113 0 1648500 -394.77113 -394.77113 -0.0035610835 -0.0016160055 0.0062418169 -0.015309062 -394.77113 0 1648600 -394.77113 -394.77113 -0.001624664 -0.0012349862 -0.0025543933 -0.0010846124 -394.77113 0 1648700 -394.77113 -394.77113 -0.0043211508 -0.005162197 -0.0038883153 -0.0039129403 -394.77113 0 1648800 -394.77113 -394.77113 -0.00010019865 -0.00028368606 0.00025978935 -0.00027669925 -394.77113 0 1648900 -394.77113 -394.77113 3.0914753e-07 2.4774819e-07 3.239142e-07 3.5578021e-07 -394.77113 0 1649000 -394.77113 -394.77113 -1.9644627e-08 3.6444898e-09 1.0690027e-08 -7.3268396e-08 -394.77113 0 1649067 -394.77113 -394.77113 1.2664951e-09 9.1341449e-10 1.701275e-09 1.1847957e-09 -394.77113 0 Loop time of 1.53781 on 1 procs for 945 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.769363723 -394.771126545 -394.771126545 Force two-norm initial, final = 0.389605 4.40515e-12 Force max component initial, final = 0.374285 2.04669e-12 Final line search alpha, max atom move = 1 2.04669e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3123 | 1.3123 | 1.3123 | 0.0 | 85.34 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 1.69 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 2.18 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.07 Other | | 0.1647 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24067 ave 24067 max 24067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24067 Ave neighs/atom = 207.474 Neighbor list builds = 45 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 : 1649067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649067 -394.80911 -394.80911 -136.50711 -26.005032 -14.465522 -369.05076 -394.80911 0 1649100 -394.81133 -394.81133 -6.9689976 -4.5073124 -17.18349 0.78380969 -394.81133 0 1649200 -394.8115 -394.8115 -1.4722517 -5.6542561 -2.3921818 3.6296829 -394.8115 0 1649300 -394.81151 -394.81151 -1.7367089 -0.53195324 -1.7817948 -2.8963785 -394.81151 0 1649400 -394.81151 -394.81151 -0.089200438 0.41918451 -0.060175553 -0.62661027 -394.81151 0 1649500 -394.81151 -394.81151 -0.053683173 -0.032404398 -0.15855221 0.029907088 -394.81151 0 1649600 -394.81151 -394.81151 0.14836257 0.11280192 0.17756934 0.15471645 -394.81151 0 1649700 -394.81151 -394.81151 0.00030145488 0.0067790397 -0.00057598731 -0.0052986878 -394.81151 0 1649800 -394.81151 -394.81151 0.00021749993 0.00053712455 -9.7885705e-05 0.00021326095 -394.81151 0 1649900 -394.81151 -394.81151 3.5837057e-07 -1.169204e-06 9.2427633e-07 1.3200394e-06 -394.81151 0 1650000 -394.81151 -394.81151 -6.6996113e-09 -5.0996833e-09 -2.1553494e-08 6.554343e-09 -394.81151 0 1650100 -394.81151 -394.81151 -4.1906033e-09 -1.4596608e-08 -5.5079102e-10 2.5755889e-09 -394.81151 0 1650156 -394.81151 -394.81151 -5.5130255e-09 -4.7086796e-09 -6.6466985e-09 -5.1836985e-09 -394.81151 0 Loop time of 1.58615 on 1 procs for 1089 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.809113838 -394.811511863 -394.811511863 Force two-norm initial, final = 0.461528 1.25534e-11 Force max component initial, final = 0.444005 7.99374e-12 Final line search alpha, max atom move = 1 7.99374e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 85.94 Neigh | 0.034038 | 0.034038 | 0.034038 | 0.0 | 2.15 Comm | 0.070852 | 0.070852 | 0.070852 | 0.0 | 4.47 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.08 Other | | 0.1166 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24074 ave 24074 max 24074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24074 Ave neighs/atom = 207.534 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650156 -394.85947 -394.85947 -152.88526 -14.76447 -27.372037 -416.51928 -394.85947 0 1650200 -394.86224 -394.86224 -8.8771297 15.010933 -37.35402 -4.2883019 -394.86224 0 1650300 -394.86243 -394.86243 -1.3267748 -3.7563946 -1.6177582 1.3938284 -394.86243 0 1650400 -394.86245 -394.86245 -0.34311409 -0.34370585 -0.36510113 -0.3205353 -394.86245 0 1650500 -394.86245 -394.86245 -0.13134359 -0.12351723 -0.017468201 -0.25304533 -394.86245 0 1650600 -394.86245 -394.86245 0.0093719049 0.036239532 -0.16845526 0.16033144 -394.86245 0 1650700 -394.86245 -394.86245 0.0041437166 0.0060336654 0.0029065145 0.00349097 -394.86245 0 1650800 -394.86245 -394.86245 2.8334626e-05 0.0001683944 -0.00012105298 3.7662455e-05 -394.86245 0 1650900 -394.86245 -394.86245 6.4970607e-06 6.0840459e-06 6.9746278e-06 6.4325084e-06 -394.86245 0 1651000 -394.86245 -394.86245 -5.1698588e-09 -4.5674814e-09 -4.5528537e-09 -6.3892413e-09 -394.86245 0 1651082 -394.86245 -394.86245 -2.5323401e-09 -8.595002e-10 -2.9563581e-09 -3.7811621e-09 -394.86245 0 Loop time of 1.64898 on 1 procs for 926 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859473839 -394.862445628 -394.862445628 Force two-norm initial, final = 0.520084 6.08258e-12 Force max component initial, final = 0.500959 4.54818e-12 Final line search alpha, max atom move = 1 4.54818e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3964 | 1.3964 | 1.3964 | 0.0 | 84.68 Neigh | 0.045374 | 0.045374 | 0.045374 | 0.0 | 2.75 Comm | 0.034083 | 0.034083 | 0.034083 | 0.0 | 2.07 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.06 Other | | 0.1719 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651082 -394.92041 -394.92041 -158.72003 18.982002 -38.227233 -456.91486 -394.92041 0 1651100 -394.92346 -394.92346 -178.92144 -232.21799 -126.95175 -177.5946 -394.92346 0 1651200 -394.92401 -394.92401 2.9172462 3.4306753 3.6229666 1.6980967 -394.92401 0 1651300 -394.92403 -394.92403 -0.1290798 0.86683522 -0.43351874 -0.82055587 -394.92403 0 1651400 -394.92404 -394.92404 0.06339702 -0.0014823156 0.11468491 0.076988469 -394.92404 0 1651500 -394.92404 -394.92404 -0.00078580835 -0.01222217 0.020257734 -0.010392989 -394.92404 0 1651600 -394.92404 -394.92404 0.0095312459 0.0095153063 0.0081160317 0.0109624 -394.92404 0 1651700 -394.92404 -394.92404 -0.0010219529 -0.0010034647 -0.0035579197 0.0014955256 -394.92404 0 1651800 -394.92404 -394.92404 -3.5810142e-05 -3.4693062e-05 -3.397266e-05 -3.8764702e-05 -394.92404 0 1651900 -394.92404 -394.92404 -2.3362785e-08 -2.557309e-08 -1.3377732e-08 -3.1137534e-08 -394.92404 0 1652000 -394.92404 -394.92404 -1.9870509e-08 -1.401335e-08 -3.84253e-08 -7.1728766e-09 -394.92404 0 1652100 -394.92404 -394.92404 9.5551337e-10 -5.7971499e-10 6.7565206e-10 2.770603e-09 -394.92404 0 1652137 -394.92404 -394.92404 -5.879409e-09 -1.1693133e-08 -4.4396762e-09 -1.5054179e-09 -394.92404 0 Loop time of 1.4034 on 1 procs for 1055 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 = -394.920409674 -394.924035091 -394.924035091 Force two-norm initial, final = 0.571357 1.51698e-11 Force max component initial, final = 0.549356 1.40519e-11 Final line search alpha, max atom move = 1 1.40519e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 85.00 Neigh | 0.041619 | 0.041619 | 0.041619 | 0.0 | 2.97 Comm | 0.038389 | 0.038389 | 0.038389 | 0.0 | 2.74 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.09 Other | | 0.1291 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1652137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652137 -394.99172 -394.99172 -146.59297 95.555606 -44.246703 -491.08783 -394.99172 0 1652200 -394.99577 -394.99577 -38.653751 -66.19893 -15.291718 -34.470606 -394.99577 0 1652300 -394.99589 -394.99589 -1.1628213 -2.2392396 -1.7410527 0.49182825 -394.99589 0 1652400 -394.99589 -394.99589 -0.33959046 -0.36645059 0.069102486 -0.72142328 -394.99589 0 1652500 -394.99589 -394.99589 0.19119065 0.22618841 0.19766524 0.14971829 -394.99589 0 1652600 -394.99589 -394.99589 -0.35323972 -0.28457359 -0.4411613 -0.33398427 -394.99589 0 1652700 -394.99589 -394.99589 -0.067305818 0.26227989 -0.41192728 -0.052270061 -394.99589 0 1652800 -394.99589 -394.99589 0.26758305 0.22822956 0.33551706 0.23900254 -394.99589 0 1652900 -394.99589 -394.99589 0.11852828 0.036980078 0.083462468 0.23514228 -394.99589 0 1653000 -394.99589 -394.99589 0.001371985 0.0013412825 0.0014320076 0.0013426649 -394.99589 0 1653100 -394.99589 -394.99589 1.9634708e-06 5.0437916e-06 5.3852196e-06 -4.5385989e-06 -394.99589 0 1653140 -394.99589 -394.99589 9.0871447e-06 7.5766111e-06 2.9588767e-06 1.6725946e-05 -394.99589 0 Loop time of 2.24698 on 1 procs for 1003 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991721839 -394.995889143 -394.995889143 Force two-norm initial, final = 0.625146 2.2687e-08 Force max component initial, final = 0.590229 2.01074e-08 Final line search alpha, max atom move = 1 2.01074e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8049 | 1.8049 | 1.8049 | 0.0 | 80.33 Neigh | 0.058564 | 0.058564 | 0.058564 | 0.0 | 2.61 Comm | 0.096532 | 0.096532 | 0.096532 | 0.0 | 4.30 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.05 Other | | 0.2857 | | | 12.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653140 -395.06814 -395.06814 -63.892662 219.35031 -21.580733 -389.44756 -395.06814 0 1653200 -395.07047 -395.07047 1.3061405 2.1621451 2.2287884 -0.47251197 -395.07047 0 1653300 -395.07053 -395.07053 0.19546178 0.58211764 -0.13731114 0.14157884 -395.07053 0 1653400 -395.07053 -395.07053 -0.56859786 -0.90357704 -0.29481122 -0.50740531 -395.07053 0 1653500 -395.07053 -395.07053 -0.17767245 -0.31605789 0.39704508 -0.61400453 -395.07053 0 1653600 -395.07053 -395.07053 0.0014292338 0.0019730058 -0.00035492224 0.0026696179 -395.07053 0 1653700 -395.07053 -395.07053 6.51184e-05 -0.00096109878 0.0024700349 -0.0013135809 -395.07053 0 1653760 -395.07053 -395.07053 0.00022922176 -0.0011075333 0.00091219667 0.00088300187 -395.07053 0 Loop time of 1.57861 on 1 procs for 620 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068135967 -395.070534957 -395.070534957 Force two-norm initial, final = 0.553572 2.04193e-06 Force max component initial, final = 0.467919 1.32998e-06 Final line search alpha, max atom move = 1 1.32998e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 84.47 Neigh | 0.085609 | 0.085609 | 0.085609 | 0.0 | 5.42 Comm | 0.023269 | 0.023269 | 0.023269 | 0.0 | 1.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1354 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 69 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 : 1653760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653760 -395.13733 -395.13733 -54.550564 142.61551 7.5285098 -313.79572 -395.13733 0 1653800 -395.13875 -395.13875 -22.53292 -14.579593 -52.187707 -0.83145929 -395.13875 0 1653900 -395.13881 -395.13881 -0.68904073 -0.099418249 -1.6967827 -0.2709212 -395.13881 0 1654000 -395.13881 -395.13881 -0.65801327 -0.10887158 -1.5020477 -0.36312047 -395.13881 0 1654100 -395.13881 -395.13881 -0.22124454 0.057378732 -0.29138667 -0.42972569 -395.13881 0 1654200 -395.13881 -395.13881 -0.043006205 -0.054000196 -0.030650829 -0.04436759 -395.13881 0 1654300 -395.13881 -395.13881 -0.00055527727 -0.0023428252 0.0041306797 -0.0034536863 -395.13881 0 1654400 -395.13881 -395.13881 -2.1314427e-05 -9.6379831e-05 0.00010349834 -7.1061788e-05 -395.13881 0 1654500 -395.13881 -395.13881 1.5135287e-06 9.6336045e-06 -5.7889017e-06 6.9588327e-07 -395.13881 0 1654600 -395.13881 -395.13881 -2.4240699e-09 -5.1805062e-09 -8.522072e-09 6.4303686e-09 -395.13881 0 1654651 -395.13881 -395.13881 -9.6667246e-11 -1.5978153e-09 -5.2975253e-10 1.8375661e-09 -395.13881 0 Loop time of 2.17701 on 1 procs for 891 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137328764 -395.138814968 -395.138814968 Force two-norm initial, final = 0.427685 4.14497e-12 Force max component initial, final = 0.376975 2.20815e-12 Final line search alpha, max atom move = 1 2.20815e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 83.02 Neigh | 0.097362 | 0.097362 | 0.097362 | 0.0 | 4.47 Comm | 0.067964 | 0.067964 | 0.067964 | 0.0 | 3.12 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.05 Other | | 0.2031 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 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 : 1654651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654651 -395.19675 -395.19675 -109.35017 -46.558338 29.240692 -310.73286 -395.19675 0 1654700 -395.19817 -395.19817 -29.348374 -41.494742 -25.198678 -21.351701 -395.19817 0 1654800 -395.19823 -395.19823 -0.13366704 -0.1075918 -0.21804402 -0.075365308 -395.19823 0 1654900 -395.19823 -395.19823 -0.30568648 -0.18708996 -0.3391839 -0.39078558 -395.19823 0 1655000 -395.19823 -395.19823 0.05065735 0.12533294 -0.0041890185 0.030828126 -395.19823 0 1655100 -395.19823 -395.19823 0.08354397 0.10088611 0.067198947 0.082546859 -395.19823 0 1655200 -395.19823 -395.19823 0.055207022 0.051191495 0.061434941 0.05299463 -395.19823 0 1655300 -395.19823 -395.19823 0.0030144241 0.00016568621 0.0033372918 0.0055402943 -395.19823 0 1655400 -395.19823 -395.19823 0.016047915 0.019256218 0.014221766 0.014665761 -395.19823 0 1655500 -395.19823 -395.19823 -0.00149723 -0.0022327881 -0.0013798142 -0.00087908762 -395.19823 0 1655502 -395.19823 -395.19823 3.7042677e-05 4.9126283e-05 -1.6814942e-05 7.881669e-05 -395.19823 0 Loop time of 2.1402 on 1 procs for 851 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196752102 -395.198225696 -395.198225696 Force two-norm initial, final = 0.393316 2.8465e-07 Force max component initial, final = 0.373261 9.46911e-08 Final line search alpha, max atom move = 1 9.46911e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8737 | 1.8737 | 1.8737 | 0.0 | 87.55 Neigh | 0.091048 | 0.091048 | 0.091048 | 0.0 | 4.25 Comm | 0.043522 | 0.043522 | 0.043522 | 0.0 | 2.03 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Other | | 0.1308 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655502 -395.24756 -395.24756 -145.98809 -178.88381 44.192886 -303.27335 -395.24756 0 1655600 -395.24899 -395.24899 -4.4799023 -14.266425 1.8890109 -1.0622933 -395.24899 0 1655700 -395.24901 -395.24901 -0.89456146 -0.28831685 -1.3946865 -1.000681 -395.24901 0 1655800 -395.24901 -395.24901 -0.20968097 -0.20352031 -0.27105203 -0.15447056 -395.24901 0 1655900 -395.24901 -395.24901 -0.025459754 0.095659161 -0.31530661 0.14326819 -395.24901 0 1656000 -395.24901 -395.24901 -0.0027033071 0.01228469 -0.0027005134 -0.017694098 -395.24901 0 1656100 -395.24901 -395.24901 -0.043351926 -0.050020074 -0.046238964 -0.03379674 -395.24901 0 1656115 -395.24901 -395.24901 0.012255541 0.010763083 0.014608927 0.011394612 -395.24901 0 Loop time of 1.5917 on 1 procs for 613 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247561419 -395.249009607 -395.249009607 Force two-norm initial, final = 0.43777 2.92709e-05 Force max component initial, final = 0.364238 1.75379e-05 Final line search alpha, max atom move = 1 1.75379e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 82.09 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 8.51 Comm | 0.039457 | 0.039457 | 0.039457 | 0.0 | 2.48 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.01299 | 0.01299 | 0.01299 | 0.0 | 0.82 Other | | 0.09713 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656115 -395.28953 -395.28953 -157.11873 -251.34612 45.529706 -265.53977 -395.28953 0 1656200 -395.29057 -395.29057 -1.4152464 -3.4042993 1.8228713 -2.6643111 -395.29057 0 1656300 -395.2906 -395.2906 -8.9603464 -8.0188609 -7.9766085 -10.88557 -395.2906 0 1656400 -395.2906 -395.2906 0.31327467 1.1655872 -0.25964343 0.033880197 -395.2906 0 1656500 -395.2906 -395.2906 0.0029718549 -0.097533046 0.050558631 0.055889979 -395.2906 0 1656600 -395.2906 -395.2906 -0.0015205338 -0.0030193084 -0.00023775569 -0.0013045373 -395.2906 0 1656700 -395.2906 -395.2906 -4.8979985e-06 5.2636734e-06 -2.7016311e-05 7.0586423e-06 -395.2906 0 1656800 -395.2906 -395.2906 3.3209313e-08 3.7101211e-07 4.3207146e-07 -7.0345563e-07 -395.2906 0 1656900 -395.2906 -395.2906 -6.1465222e-09 -4.5417321e-09 -4.768477e-09 -9.1293574e-09 -395.2906 0 1657000 -395.2906 -395.2906 -3.932123e-09 -4.7480402e-09 -2.9522792e-09 -4.0960496e-09 -395.2906 0 1657100 -395.2906 -395.2906 6.8822121e-09 9.8889983e-10 5.8619412e-09 1.3795795e-08 -395.2906 0 1657175 -395.2906 -395.2906 2.6080537e-10 3.4852769e-10 -2.3233921e-10 6.6622763e-10 -395.2906 0 Loop time of 2.56316 on 1 procs for 1060 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.289528393 -395.290600006 -395.290600006 Force two-norm initial, final = 0.450119 1.56019e-12 Force max component initial, final = 0.318846 7.99968e-13 Final line search alpha, max atom move = 1 7.99968e-13 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2344 | 2.2344 | 2.2344 | 0.0 | 87.17 Neigh | 0.062885 | 0.062885 | 0.062885 | 0.0 | 2.45 Comm | 0.064861 | 0.064861 | 0.064861 | 0.0 | 2.53 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.05 Other | | 0.1995 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657175 -395.31908 -395.31908 -146.31262 -285.89193 39.549987 -192.59591 -395.31908 0 1657200 -395.31953 -395.31953 -4.7610274 -4.7866679 -4.493683 -5.0027313 -395.31953 0 1657300 -395.31958 -395.31958 0.42101104 0.41434172 0.38995579 0.4587356 -395.31958 0 1657400 -395.31958 -395.31958 0.069182488 0.15339354 -0.016901809 0.071055738 -395.31958 0 1657500 -395.31958 -395.31958 0.0078335099 0.0053315337 0.018592073 -0.00042307675 -395.31958 0 1657600 -395.31958 -395.31958 -4.8937758e-06 -0.00011076153 7.4028826e-05 2.2051376e-05 -395.31958 0 1657645 -395.31958 -395.31958 -1.3223444e-08 -1.4110152e-07 5.5679077e-07 -4.5535958e-07 -395.31958 0 Loop time of 1.15119 on 1 procs for 470 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.319077174 -395.319584533 -395.319584533 Force two-norm initial, final = 0.419966 2.68631e-09 Force max component initial, final = 0.343203 6.68122e-10 Final line search alpha, max atom move = 1 6.68122e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98465 | 0.98465 | 0.98465 | 0.0 | 85.53 Neigh | 0.054662 | 0.054662 | 0.054662 | 0.0 | 4.75 Comm | 0.01656 | 0.01656 | 0.01656 | 0.0 | 1.44 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.09466 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 1657645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657645 -395.33143 -395.33143 -61.74346 -203.04999 60.863834 -43.044226 -395.33143 0 1657700 -395.33152 -395.33152 -0.97410986 -1.915252 1.0880761 -2.0951537 -395.33152 0 1657800 -395.33152 -395.33152 0.047637332 0.0084537815 -0.02452062 0.15897884 -395.33152 0 1657900 -395.33152 -395.33152 -0.01065786 -0.0082828677 -0.0079637335 -0.015726979 -395.33152 0 1658000 -395.33152 -395.33152 0.011488515 0.0059205028 0.01220456 0.016340482 -395.33152 0 1658100 -395.33152 -395.33152 1.5586906e-06 -2.2555163e-06 3.2161757e-06 3.7154123e-06 -395.33152 0 1658179 -395.33152 -395.33152 -5.4750861e-06 -1.6857119e-06 -8.3952936e-06 -6.3442528e-06 -395.33152 0 Loop time of 1.29401 on 1 procs for 534 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.33142919 -395.33151904 -395.33151904 Force two-norm initial, final = 0.260331 1.41917e-08 Force max component initial, final = 0.243705 1.00736e-08 Final line search alpha, max atom move = 1 1.00736e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 84.90 Neigh | 0.022596 | 0.022596 | 0.022596 | 0.0 | 1.75 Comm | 0.018145 | 0.018145 | 0.018145 | 0.0 | 1.40 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.05 Other | | 0.1539 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 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 : 1658179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658179 -395.32385 -395.32385 60.79079 -36.29168 95.965576 122.69848 -395.32385 0 1658200 -395.32415 -395.32415 3.2503647 4.0188122 1.8564785 3.8758034 -395.32415 0 1658300 -395.32417 -395.32417 -0.72279732 1.2108742 -3.9066272 0.52736099 -395.32417 0 1658400 -395.32417 -395.32417 -0.10258933 -0.068841214 -0.085023256 -0.15390353 -395.32417 0 1658500 -395.32417 -395.32417 -0.0076782428 -0.0040159949 -0.04448041 0.025461676 -395.32417 0 1658600 -395.32417 -395.32417 -0.01551768 -0.0050348752 -0.027997135 -0.013521029 -395.32417 0 1658607 -395.32417 -395.32417 0.012030434 0.0098246745 0.014179452 0.012087175 -395.32417 0 Loop time of 1.04846 on 1 procs for 428 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.323854066 -395.324170265 -395.324170265 Force two-norm initial, final = 0.200129 3.01633e-05 Force max component initial, final = 0.147254 1.70165e-05 Final line search alpha, max atom move = 1 1.70165e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84996 | 0.84996 | 0.84996 | 0.0 | 81.07 Neigh | 0.042292 | 0.042292 | 0.042292 | 0.0 | 4.03 Comm | 0.030799 | 0.030799 | 0.030799 | 0.0 | 2.94 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.05 Other | | 0.1248 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23955 ave 23955 max 23955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23955 Ave neighs/atom = 206.509 Neighbor list builds = 22 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 : 1658607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658607 -395.36719 -395.36719 -202.43045 -114.19186 -180.38917 -312.71033 -395.36719 0 1658700 -395.36829 -395.36829 2.7176197 3.0952722 2.9027079 2.154879 -395.36829 0 1658800 -395.36831 -395.36831 0.19115712 0.22066981 0.22836117 0.12444037 -395.36831 0 1658900 -395.36831 -395.36831 -0.078598565 -0.075137322 -0.045906796 -0.11475158 -395.36831 0 1659000 -395.36831 -395.36831 0.0035598096 0.0025588169 0.0043171935 0.0038034185 -395.36831 0 1659100 -395.36831 -395.36831 3.7710553e-07 -1.1483798e-06 1.343847e-06 9.3584936e-07 -395.36831 0 1659166 -395.36831 -395.36831 3.6490246e-07 -1.5271209e-06 1.1880067e-06 1.4338215e-06 -395.36831 0 Loop time of 1.02702 on 1 procs for 559 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.36719185 -395.36830593 -395.36830593 Force two-norm initial, final = 0.464776 2.90195e-09 Force max component initial, final = 0.37532 1.83236e-09 Final line search alpha, max atom move = 1 1.83236e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84428 | 0.84428 | 0.84428 | 0.0 | 82.21 Neigh | 0.029101 | 0.029101 | 0.029101 | 0.0 | 2.83 Comm | 0.04422 | 0.04422 | 0.04422 | 0.0 | 4.31 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.1087 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 59 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 : 1659166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659166 -395.34305 -395.34305 140.20927 55.895682 135.62764 229.10449 -395.34305 0 1659200 -395.3437 -395.3437 14.034141 7.5983661 20.055986 14.448072 -395.3437 0 1659300 -395.34373 -395.34373 -0.68941045 -0.21831905 -0.49215181 -1.3577605 -395.34373 0 1659400 -395.34373 -395.34373 1.0075215 0.92833827 1.0568548 1.0373715 -395.34373 0 1659500 -395.34373 -395.34373 -0.0012484806 -0.0067301772 0.045801325 -0.04281659 -395.34373 0 1659600 -395.34373 -395.34373 -5.0507743e-05 -7.3971934e-06 -7.6862337e-05 -6.7263697e-05 -395.34373 0 1659700 -395.34373 -395.34373 -1.0151703e-07 3.0478024e-06 -1.3271288e-06 -2.0252247e-06 -395.34373 0 1659800 -395.34373 -395.34373 -1.45148e-08 2.2020261e-09 1.5661741e-08 -6.1408166e-08 -395.34373 0 1659900 -395.34373 -395.34373 2.1363669e-09 2.5211459e-09 4.3212995e-09 -4.3334475e-10 -395.34373 0 1659960 -395.34373 -395.34373 2.321459e-09 7.9739661e-09 -4.2538358e-09 3.2442467e-09 -395.34373 0 Loop time of 1.61133 on 1 procs for 794 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343053499 -395.343731227 -395.343731227 Force two-norm initial, final = 0.33691 1.16654e-11 Force max component initial, final = 0.274909 9.57025e-12 Final line search alpha, max atom move = 1 9.57025e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4456 | 1.4456 | 1.4456 | 0.0 | 89.72 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 1.66 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 1.66 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1111 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 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 : 1659960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659960 -395.30032 -395.30032 168.78178 88.476654 127.49255 290.37614 -395.30032 0 1660000 -395.30124 -395.30124 -1.8170472 -3.37783 -2.0799397 0.0066282699 -395.30124 0 1660100 -395.30127 -395.30127 -0.050560083 -0.29668878 -0.35073995 0.49574849 -395.30127 0 1660200 -395.30127 -395.30127 0.14813349 0.08581867 0.14345267 0.21512913 -395.30127 0 1660300 -395.30127 -395.30127 0.12533604 0.25588714 -0.077965425 0.19808641 -395.30127 0 1660400 -395.30127 -395.30127 -0.035814636 -0.033752551 -0.03907248 -0.034618876 -395.30127 0 1660500 -395.30127 -395.30127 -0.0052018029 -0.0010307669 -0.010041791 -0.0045328512 -395.30127 0 1660600 -395.30127 -395.30127 -0.0005193423 -0.00063781877 -0.00052576793 -0.0003944402 -395.30127 0 1660700 -395.30127 -395.30127 1.5852439e-07 -1.4968449e-05 2.2099772e-05 -6.6557502e-06 -395.30127 0 1660800 -395.30127 -395.30127 -2.8019574e-07 -3.1841987e-07 -2.712185e-07 -2.5094883e-07 -395.30127 0 1660900 -395.30127 -395.30127 -2.6026631e-09 -7.0596181e-10 -1.8789693e-09 -5.2230583e-09 -395.30127 0 1660913 -395.30127 -395.30127 1.3375575e-09 -2.1564179e-09 2.4609589e-09 3.7081316e-09 -395.30127 0 Loop time of 2.01299 on 1 procs for 953 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.300315096 -395.301269626 -395.301269626 Force two-norm initial, final = 0.406337 6.30937e-12 Force max component initial, final = 0.348485 4.45019e-12 Final line search alpha, max atom move = 1 4.45019e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6922 | 1.6922 | 1.6922 | 0.0 | 84.06 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 1.39 Comm | 0.048496 | 0.048496 | 0.048496 | 0.0 | 2.41 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.05 Other | | 0.2431 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23927 ave 23927 max 23927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23927 Ave neighs/atom = 206.267 Neighbor list builds = 54 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 : 1660913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660913 -395.24651 -395.24651 208.01903 132.54763 109.8638 381.64566 -395.24651 0 1661000 -395.24817 -395.24817 2.0141669 1.0921388 2.0583461 2.8920157 -395.24817 0 1661100 -395.24819 -395.24819 0.22421712 0.13000723 0.38044733 0.1621968 -395.24819 0 1661200 -395.24819 -395.24819 0.0042174977 0.09496577 -0.29052994 0.20821666 -395.24819 0 1661300 -395.24819 -395.24819 0.0098391076 0.0099870304 0.0095159303 0.010014362 -395.24819 0 1661400 -395.24819 -395.24819 8.2393012e-06 -5.9284361e-05 -1.3196486e-05 9.7198751e-05 -395.24819 0 1661441 -395.24819 -395.24819 -5.2188273e-07 4.4997686e-06 -7.8960933e-06 1.8306766e-06 -395.24819 0 Loop time of 1.04306 on 1 procs for 528 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246507005 -395.248194757 -395.248194757 Force two-norm initial, final = 0.516486 1.57376e-08 Force max component initial, final = 0.458107 9.48119e-09 Final line search alpha, max atom move = 1 9.48119e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85684 | 0.85684 | 0.85684 | 0.0 | 82.15 Neigh | 0.062236 | 0.062236 | 0.062236 | 0.0 | 5.97 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 1.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.1027 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 64 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 : 1661441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661441 -395.19284 -395.19284 205.66405 141.70911 81.996609 393.28644 -395.19284 0 1661500 -395.19454 -395.19454 -4.3700671 -14.281134 -4.1643018 5.3352346 -395.19454 0 1661600 -395.1946 -395.1946 -0.185835 -0.18229959 -0.29108493 -0.084120473 -395.1946 0 1661700 -395.1946 -395.1946 -0.10784196 0.075318206 -0.24834043 -0.15050365 -395.1946 0 1661800 -395.1946 -395.1946 -0.0099737401 -0.062391139 0.040797369 -0.0083274505 -395.1946 0 1661900 -395.1946 -395.1946 0.00035470985 -0.00084652264 -0.0014328977 0.0033435499 -395.1946 0 1662000 -395.1946 -395.1946 1.0451725e-07 -1.7488599e-06 -2.734156e-06 4.7965677e-06 -395.1946 0 1662100 -395.1946 -395.1946 1.9006846e-09 7.4793791e-09 -6.6975862e-09 4.9202609e-09 -395.1946 0 1662145 -395.1946 -395.1946 5.0631381e-08 5.9917368e-08 5.364276e-08 3.8334013e-08 -395.1946 0 Loop time of 1.84957 on 1 procs for 704 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192842464 -395.194601818 -395.194601818 Force two-norm initial, final = 0.525365 1.07122e-10 Force max component initial, final = 0.472202 7.19525e-11 Final line search alpha, max atom move = 1 7.19525e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 87.45 Neigh | 0.030833 | 0.030833 | 0.030833 | 0.0 | 1.67 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 1.59 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.04 Other | | 0.1709 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662145 -395.14318 -395.14318 125.33023 58.439578 45.244066 272.30705 -395.14318 0 1662200 -395.14391 -395.14391 2.4974803 8.9745089 6.1789944 -7.6610622 -395.14391 0 1662300 -395.14394 -395.14394 -3.2760825 -4.2895663 -1.9457408 -3.5929404 -395.14394 0 1662400 -395.14394 -395.14394 -0.054891136 -0.031828594 -0.045996223 -0.08684859 -395.14394 0 1662500 -395.14394 -395.14394 0.0016826353 0.0017466451 0.0016698218 0.0016314389 -395.14394 0 1662600 -395.14394 -395.14394 -2.4452227e-06 -3.1878926e-06 -3.3850555e-06 -7.6271997e-07 -395.14394 0 1662608 -395.14394 -395.14394 -3.2417933e-08 -2.6308971e-07 1.6261331e-07 3.2226045e-09 -395.14394 0 Loop time of 1.37549 on 1 procs for 463 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143181568 -395.143942794 -395.143942794 Force two-norm initial, final = 0.347295 1.27534e-09 Force max component initial, final = 0.327033 3.16007e-10 Final line search alpha, max atom move = 1 3.16007e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 84.95 Neigh | 0.070604 | 0.070604 | 0.070604 | 0.0 | 5.13 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 1.46 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.04 Other | | 0.1157 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23938 ave 23938 max 23938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23938 Ave neighs/atom = 206.362 Neighbor list builds = 58 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 : 1662608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662608 -395.0984 -395.0984 74.069316 5.9540018 17.082911 199.17104 -395.0984 0 1662700 -395.09875 -395.09875 1.0306234 1.0435298 0.91512313 1.1332174 -395.09875 0 1662800 -395.09875 -395.09875 0.061513856 -0.18808602 -0.0034890458 0.37611664 -395.09875 0 1662900 -395.09875 -395.09875 0.047906911 0.052935473 0.045619697 0.045165563 -395.09875 0 1663000 -395.09875 -395.09875 0.0003077393 0.0078839648 0.00092857194 -0.0078893189 -395.09875 0 1663100 -395.09875 -395.09875 0.0011571084 0.0015239989 0.00099209568 0.00095523055 -395.09875 0 1663200 -395.09875 -395.09875 6.0730031e-08 7.1037907e-07 -8.8934641e-07 3.6115743e-07 -395.09875 0 1663300 -395.09875 -395.09875 5.6064204e-08 1.5543867e-08 1.1769242e-07 3.4956321e-08 -395.09875 0 1663400 -395.09875 -395.09875 1.2704931e-09 1.205281e-09 1.3533214e-09 1.252877e-09 -395.09875 0 1663480 -395.09875 -395.09875 3.0278346e-09 2.1572563e-09 2.4216085e-09 4.504639e-09 -395.09875 0 Loop time of 2.45571 on 1 procs for 872 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098402124 -395.098751995 -395.098751995 Force two-norm initial, final = 0.244826 7.14503e-12 Force max component initial, final = 0.239238 5.41036e-12 Final line search alpha, max atom move = 1 5.41036e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1141 | 2.1141 | 2.1141 | 0.0 | 86.09 Neigh | 0.11293 | 0.11293 | 0.11293 | 0.0 | 4.60 Comm | 0.034492 | 0.034492 | 0.034492 | 0.0 | 1.40 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.05 Other | | 0.1929 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 Neighbor list builds = 48 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 : 1663480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663480 -395.06273 -395.06273 53.13673 -9.1772035 7.0876401 161.49975 -395.06273 0 1663500 -395.06287 -395.06287 14.591161 16.156316 17.013118 10.604049 -395.06287 0 1663600 -395.06292 -395.06292 3.7331149 2.7138128 5.6774091 2.8081228 -395.06292 0 1663700 -395.06292 -395.06292 0.025537378 0.10867952 0.2324946 -0.26456198 -395.06292 0 1663800 -395.06292 -395.06292 0.12671886 0.14681424 0.079821004 0.15352133 -395.06292 0 1663900 -395.06292 -395.06292 -0.0015777583 0.001516024 -0.0023151134 -0.0039341855 -395.06292 0 1664000 -395.06292 -395.06292 -6.8149702e-05 0.00042417469 -0.0018118247 0.0011832009 -395.06292 0 1664100 -395.06292 -395.06292 2.3473797e-05 2.5156788e-05 1.3530834e-05 3.173377e-05 -395.06292 0 1664200 -395.06292 -395.06292 -3.5515783e-07 6.6660679e-08 -5.4714154e-07 -5.8499264e-07 -395.06292 0 1664275 -395.06292 -395.06292 9.4119396e-11 -6.5072736e-09 1.6677957e-08 -9.8883256e-09 -395.06292 0 Loop time of 2.0443 on 1 procs for 795 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062727013 -395.062917421 -395.062917421 Force two-norm initial, final = 0.196835 2.65719e-11 Force max component initial, final = 0.194008 2.00378e-11 Final line search alpha, max atom move = 1 2.00378e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7495 | 1.7495 | 1.7495 | 0.0 | 85.58 Neigh | 0.040223 | 0.040223 | 0.040223 | 0.0 | 1.97 Comm | 0.07492 | 0.07492 | 0.07492 | 0.0 | 3.66 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1784 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 44 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 : 1664275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664275 -395.03937 -395.03937 48.927447 -2.6767127 11.175827 138.28323 -395.03937 0 1664300 -395.03947 -395.03947 -1.5007875 -1.6141286 -2.2758157 -0.61241821 -395.03947 0 1664400 -395.03949 -395.03949 0.54637317 0.077218121 1.5641965 -0.0022950939 -395.03949 0 1664500 -395.03949 -395.03949 0.012240715 -0.062104171 0.1802279 -0.081401588 -395.03949 0 1664600 -395.03949 -395.03949 -0.00094829901 0.00042645606 -0.0013769415 -0.0018944116 -395.03949 0 1664700 -395.03949 -395.03949 -1.8215641e-07 -1.6832767e-07 -1.8196309e-07 -1.9617846e-07 -395.03949 0 1664800 -395.03949 -395.03949 -4.5365674e-08 -2.9452721e-08 -5.3912531e-08 -5.273177e-08 -395.03949 0 1664824 -395.03949 -395.03949 2.1251984e-09 1.594184e-09 1.4580882e-09 3.3233229e-09 -395.03949 0 Loop time of 1.56237 on 1 procs for 549 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039372582 -395.039487132 -395.039487132 Force two-norm initial, final = 0.167791 5.05501e-12 Force max component initial, final = 0.166131 3.99227e-12 Final line search alpha, max atom move = 1 3.99227e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 85.93 Neigh | 0.028241 | 0.028241 | 0.028241 | 0.0 | 1.81 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 1.42 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.05 Other | | 0.1686 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23901 ave 23901 max 23901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23901 Ave neighs/atom = 206.043 Neighbor list builds = 44 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 : 1664824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664824 -395.03007 -395.03007 44.779361 6.6060208 16.99785 110.73421 -395.03007 0 1664900 -395.03014 -395.03014 -0.43618067 -0.11760467 0.013913541 -1.2048509 -395.03014 0 1665000 -395.03014 -395.03014 0.096638106 0.055115066 0.15306601 0.081733237 -395.03014 0 1665100 -395.03014 -395.03014 0.0045629637 -0.033322731 0.04564866 0.0013629623 -395.03014 0 1665200 -395.03014 -395.03014 -0.0011989492 0.048334175 -0.0031664606 -0.048764562 -395.03014 0 1665300 -395.03014 -395.03014 -9.8194092e-07 -1.555041e-06 -7.6253281e-07 -6.2824898e-07 -395.03014 0 1665400 -395.03014 -395.03014 -1.1241204e-08 4.4609784e-07 -4.4738363e-07 -3.2437828e-08 -395.03014 0 1665485 -395.03014 -395.03014 -2.2036708e-10 7.0496027e-11 -3.7425793e-09 3.0109821e-09 -395.03014 0 Loop time of 1.82947 on 1 procs for 661 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030074282 -395.030137806 -395.030137806 Force two-norm initial, final = 0.135478 6.22976e-12 Force max component initial, final = 0.133044 4.49702e-12 Final line search alpha, max atom move = 1 4.49702e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 87.74 Neigh | 0.032112 | 0.032112 | 0.032112 | 0.0 | 1.76 Comm | 0.056882 | 0.056882 | 0.056882 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.1343 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665485 -395.03487 -395.03487 25.615519 0.19019751 16.215995 60.440363 -395.03487 0 1665500 -395.03491 -395.03491 4.9363157 4.8606913 -0.82228994 10.770546 -395.03491 0 1665600 -395.03491 -395.03491 0.26984167 0.61316402 0.15639477 0.039966219 -395.03491 0 1665700 -395.03491 -395.03491 0.12223328 0.16859081 0.10432621 0.093782815 -395.03491 0 1665800 -395.03491 -395.03491 0.068512576 0.056622892 0.067810116 0.081104719 -395.03491 0 1665900 -395.03491 -395.03491 0.00021932572 0.0041840132 0.0013923494 -0.0049183855 -395.03491 0 1666000 -395.03491 -395.03491 5.527668e-05 8.5842446e-05 6.3930535e-05 1.6057058e-05 -395.03491 0 1666100 -395.03491 -395.03491 -3.4949831e-08 -3.1314391e-08 -3.6334293e-08 -3.7200807e-08 -395.03491 0 1666200 -395.03491 -395.03491 2.7323677e-09 2.76655e-09 3.1529497e-09 2.2776033e-09 -395.03491 0 1666250 -395.03491 -395.03491 4.5481997e-11 8.6692009e-10 1.8876354e-09 -2.6181095e-09 -395.03491 0 Loop time of 2.0794 on 1 procs for 765 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034870511 -395.03491491 -395.03491491 Force two-norm initial, final = 0.0779259 4.35234e-12 Force max component initial, final = 0.072622 3.14567e-12 Final line search alpha, max atom move = 1 3.14567e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7446 | 1.7446 | 1.7446 | 0.0 | 83.90 Neigh | 0.015806 | 0.015806 | 0.015806 | 0.0 | 0.76 Comm | 0.057687 | 0.057687 | 0.057687 | 0.0 | 2.77 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.05 Other | | 0.2601 | | | 12.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 26 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 : 1666250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666250 -395.0515 -395.0515 -25.264905 -41.11214 -8.2353232 -26.447252 -395.0515 0 1666300 -395.05166 -395.05166 4.4722533 4.5774604 3.6998757 5.1394236 -395.05166 0 1666400 -395.05166 -395.05166 -0.23869354 -0.13171629 -0.24348852 -0.34087582 -395.05166 0 1666500 -395.05166 -395.05166 -0.03708047 -0.22432393 -0.0095272231 0.12260974 -395.05166 0 1666600 -395.05166 -395.05166 -0.011572338 -0.0071141216 0.012328854 -0.039931747 -395.05166 0 1666700 -395.05166 -395.05166 -4.8084235e-07 -4.8387453e-06 -1.907939e-06 5.3041572e-06 -395.05166 0 1666800 -395.05166 -395.05166 -1.5151583e-06 -1.2537978e-06 -1.6848816e-06 -1.6067957e-06 -395.05166 0 1666900 -395.05166 -395.05166 1.145152e-08 1.4051612e-08 7.8779659e-09 1.2424982e-08 -395.05166 0 1666957 -395.05166 -395.05166 1.2935434e-09 1.0321687e-09 1.7389257e-09 1.1095357e-09 -395.05166 0 Loop time of 1.98378 on 1 procs for 707 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.051498034 -395.051661014 -395.051661014 Force two-norm initial, final = 0.0724964 3.07623e-12 Force max component initial, final = 0.0493997 2.08928e-12 Final line search alpha, max atom move = 1 2.08928e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 89.87 Neigh | 0.0065436 | 0.0065436 | 0.0065436 | 0.0 | 0.33 Comm | 0.042971 | 0.042971 | 0.042971 | 0.0 | 2.17 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1503 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23925 ave 23925 max 23925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23925 Ave neighs/atom = 206.25 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 : 1666957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666957 -395.0766 -395.0766 -101.78023 -110.83785 -48.131914 -146.37093 -395.0766 0 1667000 -395.07723 -395.07723 5.7828811 2.6469391 11.09908 3.6026245 -395.07723 0 1667100 -395.07727 -395.07727 -3.7082542 -4.3161318 -8.393356 1.5847253 -395.07727 0 1667200 -395.07727 -395.07727 -0.031443186 0.036520904 0.096811591 -0.22766205 -395.07727 0 1667300 -395.07727 -395.07727 0.16513258 0.20684599 0.093751932 0.19479982 -395.07727 0 1667400 -395.07727 -395.07727 0.00019755916 0.0013038639 0.00027720906 -0.00098839544 -395.07727 0 1667500 -395.07727 -395.07727 5.4468816e-06 1.9261662e-05 -7.5737655e-05 7.2816638e-05 -395.07727 0 1667600 -395.07727 -395.07727 -3.8120363e-05 -3.7060342e-05 -4.3418405e-05 -3.3882342e-05 -395.07727 0 1667700 -395.07727 -395.07727 1.1962838e-07 -1.6394357e-08 4.3220782e-08 3.320587e-07 -395.07727 0 1667800 -395.07727 -395.07727 -4.5332534e-09 -9.9536872e-09 -1.3621852e-09 -2.283888e-09 -395.07727 0 1667900 -395.07727 -395.07727 -6.5056184e-09 1.1931379e-09 -1.193289e-08 -8.7771036e-09 -395.07727 0 1667948 -395.07727 -395.07727 -1.1352521e-09 -7.3713477e-10 6.3835731e-10 -3.3069787e-09 -395.07727 0 Loop time of 2.4771 on 1 procs for 991 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.076595238 -395.077268802 -395.077268802 Force two-norm initial, final = 0.239591 4.28959e-12 Force max component initial, final = 0.175867 3.9732e-12 Final line search alpha, max atom move = 1 3.9732e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1665 | 2.1665 | 2.1665 | 0.0 | 87.46 Neigh | 0.034609 | 0.034609 | 0.034609 | 0.0 | 1.40 Comm | 0.065869 | 0.065869 | 0.065869 | 0.0 | 2.66 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.05 Other | | 0.2085 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 1667948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667948 -395.10843 -395.10843 -188.44865 -183.19065 -91.747813 -290.40749 -395.10843 0 1668000 -395.11015 -395.11015 -8.3974171 -7.6062109 -13.656554 -3.9294858 -395.11015 0 1668100 -395.11022 -395.11022 -0.079825866 -0.047599566 -0.13662593 -0.055252099 -395.11022 0 1668200 -395.11022 -395.11022 0.14901377 0.13547128 0.20152165 0.11004838 -395.11022 0 1668300 -395.11022 -395.11022 -0.019145282 0.67147505 -0.51743635 -0.21147455 -395.11022 0 1668400 -395.11022 -395.11022 -0.0029514118 -0.0077907861 -0.0079563106 0.0068928614 -395.11022 0 1668500 -395.11022 -395.11022 4.6334251e-06 -0.00018161104 0.00043250889 -0.00023699757 -395.11022 0 1668600 -395.11022 -395.11022 1.9072667e-07 -4.8153422e-05 -3.4857134e-05 8.3582736e-05 -395.11022 0 1668650 -395.11022 -395.11022 -4.2684164e-06 -4.6929858e-06 -8.6597796e-06 5.4751632e-07 -395.11022 0 Loop time of 1.51341 on 1 procs for 702 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108433382 -395.11021627 -395.11021627 Force two-norm initial, final = 0.442043 2.49768e-08 Force max component initial, final = 0.348865 1.03984e-08 Final line search alpha, max atom move = 1 1.03984e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 84.00 Neigh | 0.035258 | 0.035258 | 0.035258 | 0.0 | 2.33 Comm | 0.055153 | 0.055153 | 0.055153 | 0.0 | 3.64 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.1507 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668650 -395.14413 -395.14413 -182.33209 -139.32376 -124.81497 -282.85755 -395.14413 0 1668700 -395.14544 -395.14544 -5.7108957 -6.3312446 -8.1816174 -2.619825 -395.14544 0 1668800 -395.1455 -395.1455 -1.6286041 1.2416124 -0.8182152 -5.3092095 -395.1455 0 1668900 -395.1455 -395.1455 -0.22854375 0.29158454 -0.18468819 -0.79252759 -395.1455 0 1669000 -395.1455 -395.1455 0.030777919 -0.02558767 0.0023721026 0.11554932 -395.1455 0 1669100 -395.1455 -395.1455 -0.012165361 0.051896694 0.038066379 -0.12645916 -395.1455 0 1669200 -395.1455 -395.1455 0.021363469 0.015870146 0.024803032 0.02341723 -395.1455 0 1669300 -395.1455 -395.1455 0.00043822903 0.0046704636 -0.0082695482 0.0049137717 -395.1455 0 1669400 -395.1455 -395.1455 0.0031961769 0.0011233796 0.0052489345 0.0032162164 -395.1455 0 1669413 -395.1455 -395.1455 -6.9765661e-05 -6.277441e-05 -5.0121181e-05 -9.6401392e-05 -395.1455 0 Loop time of 2.16939 on 1 procs for 763 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144132142 -395.145498324 -395.145498324 Force two-norm initial, final = 0.420776 6.20881e-07 Force max component initial, final = 0.339684 1.41518e-07 Final line search alpha, max atom move = 1 1.41518e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8652 | 1.8652 | 1.8652 | 0.0 | 85.98 Neigh | 0.073294 | 0.073294 | 0.073294 | 0.0 | 3.38 Comm | 0.04894 | 0.04894 | 0.04894 | 0.0 | 2.26 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.1808 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669413 -395.17236 -395.17236 -141.39663 -67.831018 -144.16256 -212.19631 -395.17236 0 1669500 -395.17307 -395.17307 9.635304 17.896036 0.54671736 10.463159 -395.17307 0 1669600 -395.17307 -395.17307 -0.011035581 -0.015666316 -0.059975546 0.042535119 -395.17307 0 1669700 -395.17307 -395.17307 -0.13226252 -0.1288357 -0.086313928 -0.18163792 -395.17307 0 1669800 -395.17307 -395.17307 0.0001512273 0.00017699473 0.00014390406 0.00013278311 -395.17307 0 1669900 -395.17307 -395.17307 -4.5368106e-09 -2.653023e-08 3.0109296e-08 -1.7189498e-08 -395.17307 0 1670000 -395.17307 -395.17307 8.2915332e-13 -4.8239222e-10 -1.0062565e-08 1.0547445e-08 -395.17307 0 1670100 -395.17307 -395.17307 4.9964229e-10 1.2858793e-09 -1.6761116e-09 1.8891591e-09 -395.17307 0 1670176 -395.17307 -395.17307 -8.8907006e-10 -2.3098736e-09 -1.8820229e-09 1.5246864e-09 -395.17307 0 Loop time of 2.17359 on 1 procs for 763 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.17235691 -395.17307044 -395.17307044 Force two-norm initial, final = 0.327812 4.2098e-12 Force max component initial, final = 0.254757 2.77248e-12 Final line search alpha, max atom move = 1 2.77248e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8615 | 1.8615 | 1.8615 | 0.0 | 85.64 Neigh | 0.046956 | 0.046956 | 0.046956 | 0.0 | 2.16 Comm | 0.080504 | 0.080504 | 0.080504 | 0.0 | 3.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.1835 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1670176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670176 -395.18722 -395.18722 -100.94811 2.9574903 -142.00218 -163.79964 -395.18722 0 1670200 -395.18762 -395.18762 -10.747503 -8.4034269 -8.0772077 -15.761874 -395.18762 0 1670300 -395.18766 -395.18766 -0.54642164 -1.2084812 4.5563772 -4.987161 -395.18766 0 1670400 -395.18767 -395.18767 -0.080155763 -0.43067196 -0.20461532 0.39482 -395.18767 0 1670500 -395.18767 -395.18767 -0.054694978 -0.071079355 -0.082320006 -0.010685574 -395.18767 0 1670600 -395.18767 -395.18767 -2.5649377e-05 -1.4380846e-05 -1.9692629e-05 -4.2874656e-05 -395.18767 0 1670700 -395.18767 -395.18767 -2.5911944e-06 3.4424881e-06 -1.6001277e-07 -1.1056058e-05 -395.18767 0 1670800 -395.18767 -395.18767 -5.5401316e-09 -3.0093621e-08 1.3566265e-08 -9.3039244e-11 -395.18767 0 1670900 -395.18767 -395.18767 1.6056262e-10 -2.868088e-09 1.2513846e-09 2.0983913e-09 -395.18767 0 1670922 -395.18767 -395.18767 -1.1966486e-09 -1.669124e-09 4.3209653e-10 -2.3529184e-09 -395.18767 0 Loop time of 1.97034 on 1 procs for 746 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187218869 -395.187666183 -395.187666183 Force two-norm initial, final = 0.266676 4.07598e-12 Force max component initial, final = 0.196613 2.82424e-12 Final line search alpha, max atom move = 1 2.82424e-12 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 89.22 Neigh | 0.053758 | 0.053758 | 0.053758 | 0.0 | 2.73 Comm | 0.030308 | 0.030308 | 0.030308 | 0.0 | 1.54 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.05 Other | | 0.1271 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 54 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 : 1670922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670922 -395.18802 -395.18802 -11.216117 142.4188 -111.16136 -64.905797 -395.18802 0 1671000 -395.18815 -395.18815 -0.41251551 -0.31709886 -0.66703205 -0.25341561 -395.18815 0 1671100 -395.18815 -395.18815 2.6149878 5.1494274 1.1513501 1.544186 -395.18815 0 1671200 -395.18815 -395.18815 -0.083669885 -0.10024785 -0.14196215 -0.008799661 -395.18815 0 1671300 -395.18815 -395.18815 0.011434357 0.011813986 0.014596502 0.0078925817 -395.18815 0 1671400 -395.18815 -395.18815 0.00026266426 0.0002574401 0.00033180456 0.00019874812 -395.18815 0 1671500 -395.18815 -395.18815 2.6135754e-07 2.4569478e-07 7.4251858e-08 4.6412599e-07 -395.18815 0 1671600 -395.18815 -395.18815 2.0667261e-08 8.8764645e-09 3.647024e-08 1.6655077e-08 -395.18815 0 1671612 -395.18815 -395.18815 -9.0764971e-09 -5.4621302e-09 -8.322689e-10 -2.0935092e-08 -395.18815 0 Loop time of 1.20986 on 1 procs for 690 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188023634 -395.188152886 -395.188152886 Force two-norm initial, final = 0.231845 2.60444e-11 Force max component initial, final = 0.170922 2.51266e-11 Final line search alpha, max atom move = 1 2.51266e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0825 | 1.0825 | 1.0825 | 0.0 | 89.47 Neigh | 0.014219 | 0.014219 | 0.014219 | 0.0 | 1.18 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 2.17 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.08587 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 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 : 1671612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671612 -395.17427 -395.17427 108.93469 299.49585 -72.561408 99.869629 -395.17427 0 1671700 -395.17458 -395.17458 6.5936306 5.1746808 7.4017185 7.2044925 -395.17458 0 1671800 -395.17459 -395.17459 0.40287949 1.4542193 1.5718125 -1.8173934 -395.17459 0 1671900 -395.17459 -395.17459 -0.092640162 -0.079426115 -0.10694466 -0.091549717 -395.17459 0 1672000 -395.17459 -395.17459 -0.0015815326 -0.0015087866 -0.0016790856 -0.0015567256 -395.17459 0 1672044 -395.17459 -395.17459 1.3150791e-09 1.0530679e-07 -1.2908054e-07 2.7718993e-08 -395.17459 0 Loop time of 1.23027 on 1 procs for 432 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.174273788 -395.174586988 -395.174586988 Force two-norm initial, final = 0.390951 1.96062e-09 Force max component initial, final = 0.359426 4.43904e-10 Final line search alpha, max atom move = 0.5 2.21952e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 86.65 Neigh | 0.041721 | 0.041721 | 0.041721 | 0.0 | 3.39 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 3.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.05 Other | | 0.08412 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 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 : 1672044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672044 -395.14834 -395.14834 177.45632 334.6803 -45.418593 243.10725 -395.14834 0 1672100 -395.14954 -395.14954 -1.7877221 -1.7286822 -3.5764717 -0.058012457 -395.14954 0 1672200 -395.14959 -395.14959 -1.0856615 -1.3843592 -0.29786566 -1.5747596 -395.14959 0 1672300 -395.14959 -395.14959 -0.84400336 0.1093798 -1.5399834 -1.1014065 -395.14959 0 1672400 -395.14959 -395.14959 0.51170274 0.80489833 -0.22898295 0.95919285 -395.14959 0 1672500 -395.14959 -395.14959 -0.039346565 -0.1656534 -0.03216985 0.079783553 -395.14959 0 1672600 -395.14959 -395.14959 0.038425416 0.083567292 0.071491969 -0.039783012 -395.14959 0 1672700 -395.14959 -395.14959 -0.067399715 -0.052661809 -0.085220281 -0.064317056 -395.14959 0 1672800 -395.14959 -395.14959 -0.068377142 -0.017052131 -0.095176082 -0.092903214 -395.14959 0 1672900 -395.14959 -395.14959 -2.6666007e-06 3.1890908e-05 -1.1000707e-06 -3.8790639e-05 -395.14959 0 1673000 -395.14959 -395.14959 -7.4026515e-09 4.5434619e-08 1.3708022e-08 -8.1350595e-08 -395.14959 0 1673099 -395.14959 -395.14959 -2.5150382e-10 6.0750925e-09 -1.2480804e-09 -5.5815236e-09 -395.14959 0 Loop time of 3.02597 on 1 procs for 1055 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148343311 -395.149588461 -395.149588461 Force two-norm initial, final = 0.507866 1.01565e-11 Force max component initial, final = 0.401719 7.29175e-12 Final line search alpha, max atom move = 1 7.29175e-12 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5383 | 2.5383 | 2.5383 | 0.0 | 83.88 Neigh | 0.11327 | 0.11327 | 0.11327 | 0.0 | 3.74 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 3.31 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.33 Other | | 0.2638 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673099 -395.11495 -395.11495 186.15233 296.0977 -35.067647 297.42693 -395.11495 0 1673100 -395.11503 -395.11503 -115.67509 -48.72543 -242.92381 -55.376014 -395.11503 0 1673200 -395.1167 -395.1167 1.9723926 13.675844 -16.913685 9.1550192 -395.1167 0 1673300 -395.11673 -395.11673 -0.52419876 -0.5138403 -1.0853939 0.026637912 -395.11673 0 1673400 -395.11673 -395.11673 0.0028465907 -0.047153189 -0.024597991 0.080290953 -395.11673 0 1673500 -395.11673 -395.11673 0.0010623287 0.00044496576 3.2365282e-06 0.0027387837 -395.11673 0 1673600 -395.11673 -395.11673 0.0016506907 0.00016042927 -0.0011657251 0.0059573679 -395.11673 0 1673700 -395.11673 -395.11673 3.0831285e-06 -5.4316033e-06 1.7253796e-06 1.2955609e-05 -395.11673 0 1673800 -395.11673 -395.11673 1.1795616e-05 1.291165e-05 1.3224339e-05 9.25086e-06 -395.11673 0 1673900 -395.11673 -395.11673 -9.0386573e-09 -4.0116359e-09 -1.9195234e-09 -2.1184813e-08 -395.11673 0 1673934 -395.11673 -395.11673 2.9008304e-08 3.0679483e-08 2.2093226e-08 3.4252203e-08 -395.11673 0 Loop time of 1.85334 on 1 procs for 835 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114954276 -395.116725856 -395.116725856 Force two-norm initial, final = 0.51866 6.15407e-11 Force max component initial, final = 0.357114 4.11282e-11 Final line search alpha, max atom move = 1 4.11282e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 84.52 Neigh | 0.10372 | 0.10372 | 0.10372 | 0.0 | 5.60 Comm | 0.062428 | 0.062428 | 0.062428 | 0.0 | 3.37 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.010373 | 0.010373 | 0.010373 | 0.0 | 0.56 Other | | 0.1102 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 86 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 : 1673934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673934 -395.07489 -395.07489 152.37329 183.14336 -16.644573 290.62107 -395.07489 0 1674000 -395.07657 -395.07657 3.3186239 1.6458678 8.068526 0.241478 -395.07657 0 1674100 -395.07662 -395.07662 1.2961659 1.4194396 0.75312054 1.7159376 -395.07662 0 1674200 -395.07662 -395.07662 0.28367691 0.74375127 -0.49655784 0.60383729 -395.07662 0 1674300 -395.07662 -395.07662 0.17534793 0.15128422 0.1966355 0.17812407 -395.07662 0 1674400 -395.07662 -395.07662 -0.059985757 0.017284946 -0.08738866 -0.10985356 -395.07662 0 1674500 -395.07662 -395.07662 -0.00023831973 -5.5514432e-05 0.00075345608 -0.0014129008 -395.07662 0 1674600 -395.07662 -395.07662 -5.497804e-06 4.0731526e-06 3.1899646e-06 -2.3756529e-05 -395.07662 0 1674700 -395.07662 -395.07662 -2.293845e-06 -2.2951349e-06 -2.2371605e-06 -2.3492395e-06 -395.07662 0 1674800 -395.07662 -395.07662 -8.3825875e-09 -8.2513333e-09 -1.4611781e-08 -2.2846483e-09 -395.07662 0 1674868 -395.07662 -395.07662 -2.44269e-09 -2.4970839e-09 -8.3851438e-10 -3.9924716e-09 -395.07662 0 Loop time of 2.56307 on 1 procs for 934 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074888215 -395.076623396 -395.076623396 Force two-norm initial, final = 0.430118 6.00143e-12 Force max component initial, final = 0.349056 4.79522e-12 Final line search alpha, max atom move = 1 4.79522e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1975 | 2.1975 | 2.1975 | 0.0 | 85.74 Neigh | 0.058963 | 0.058963 | 0.058963 | 0.0 | 2.30 Comm | 0.091205 | 0.091205 | 0.091205 | 0.0 | 3.56 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011864 | 0.0011864 | 0.0011864 | 0.0 | 0.05 Other | | 0.214 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674868 -395.02715 -395.02715 73.914516 -27.085098 0.36853732 248.46011 -395.02715 0 1674900 -395.02852 -395.02852 -18.351571 -0.019295283 -28.283011 -26.752406 -395.02852 0 1675000 -395.02862 -395.02862 -2.2689656 -11.723338 0.63883875 4.2776028 -395.02862 0 1675100 -395.02863 -395.02863 -0.23554519 0.099586182 -1.0210258 0.21480407 -395.02863 0 1675200 -395.02863 -395.02863 0.00029364721 -0.010616433 -0.0094350176 0.020932392 -395.02863 0 1675300 -395.02863 -395.02863 -4.5483015e-05 -5.8577304e-05 -3.5396625e-05 -4.2475117e-05 -395.02863 0 1675400 -395.02863 -395.02863 -2.6400994e-08 -1.111909e-06 6.7511986e-07 3.5758611e-07 -395.02863 0 1675500 -395.02863 -395.02863 -4.3197913e-08 -2.2497875e-08 -5.219807e-08 -5.4897794e-08 -395.02863 0 1675550 -395.02863 -395.02863 -1.4536627e-09 -2.1327289e-09 1.8574347e-10 -2.4140027e-09 -395.02863 0 Loop time of 1.40625 on 1 procs for 682 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027145873 -395.028627819 -395.028627819 Force two-norm initial, final = 0.321201 4.34467e-12 Force max component initial, final = 0.2985 2.89982e-12 Final line search alpha, max atom move = 1 2.89982e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 86.25 Neigh | 0.084987 | 0.084987 | 0.084987 | 0.0 | 6.04 Comm | 0.034821 | 0.034821 | 0.034821 | 0.0 | 2.48 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.05 Other | | 0.07276 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23900 ave 23900 max 23900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23900 Ave neighs/atom = 206.034 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675550 -394.97205 -394.97205 19.344327 -212.15364 19.85385 250.33277 -394.97205 0 1675600 -394.97382 -394.97382 32.29487 45.607555 20.093694 31.18336 -394.97382 0 1675700 -394.97387 -394.97387 -1.9518015 -2.4805227 -3.5375818 0.16269997 -394.97387 0 1675800 -394.97387 -394.97387 -1.1231825 -1.6128836 -0.25413933 -1.5025245 -394.97387 0 1675900 -394.97387 -394.97387 -1.5466671 -0.75898103 -2.4997491 -1.3812711 -394.97387 0 1676000 -394.97387 -394.97387 -0.029213765 -0.18104071 -0.0039015022 0.097300918 -394.97387 0 1676100 -394.97387 -394.97387 -0.072673403 -0.1472725 0.00038282294 -0.071130535 -394.97387 0 1676200 -394.97387 -394.97387 0.0054459392 -0.017109741 0.019701546 0.013746012 -394.97387 0 1676300 -394.97387 -394.97387 0.00042752744 -0.0020799555 0.0027603261 0.00060221175 -394.97387 0 1676400 -394.97387 -394.97387 1.9240115e-05 3.2001242e-05 -4.7772681e-05 7.3491785e-05 -394.97387 0 1676500 -394.97387 -394.97387 1.7984504e-05 1.8452732e-05 1.9424037e-05 1.6076743e-05 -394.97387 0 1676514 -394.97387 -394.97387 7.0873683e-07 -1.2412186e-05 1.0038467e-05 4.4999292e-06 -394.97387 0 Loop time of 1.15275 on 1 procs for 964 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 = -394.972045245 -394.973873837 -394.973873837 Force two-norm initial, final = 0.413539 2.00373e-08 Force max component initial, final = 0.300799 1.49221e-08 Final line search alpha, max atom move = 1 1.49221e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 87.44 Neigh | 0.023502 | 0.023502 | 0.023502 | 0.0 | 2.04 Comm | 0.03005 | 0.03005 | 0.03005 | 0.0 | 2.61 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.08 Other | | 0.09008 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23912 ave 23912 max 23912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23912 Ave neighs/atom = 206.138 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 : 1676514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676514 -394.91482 -394.91482 57.195557 -201.17452 41.601102 331.16008 -394.91482 0 1676600 -394.91786 -394.91786 4.630301 2.6386077 3.4740429 7.7782523 -394.91786 0 1676700 -394.91789 -394.91789 -0.38552229 -0.40115578 -0.43766471 -0.31774638 -394.91789 0 1676800 -394.91789 -394.91789 0.26160196 0.40122429 0.090327852 0.29325374 -394.91789 0 1676900 -394.91789 -394.91789 0.013144821 0.01275679 0.010049208 0.016628465 -394.91789 0 1677000 -394.91789 -394.91789 -0.00018367781 -0.00049386711 -0.00014474234 8.7576034e-05 -394.91789 0 1677100 -394.91789 -394.91789 9.9372364e-07 -1.2106635e-05 6.0024816e-06 9.0853238e-06 -394.91789 0 1677200 -394.91789 -394.91789 -1.5849879e-08 -8.6690413e-09 -2.0441293e-08 -1.8439302e-08 -394.91789 0 1677300 -394.91789 -394.91789 2.7523375e-09 7.570417e-09 4.9829448e-09 -4.2963493e-09 -394.91789 0 1677382 -394.91789 -394.91789 9.1576361e-09 1.0888372e-08 4.5045122e-09 1.2080024e-08 -394.91789 0 Loop time of 1.79161 on 1 procs for 868 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.914818739 -394.91788564 -394.91788564 Force two-norm initial, final = 0.492997 2.35268e-11 Force max component initial, final = 0.39797 1.4514e-11 Final line search alpha, max atom move = 1 1.4514e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5179 | 1.5179 | 1.5179 | 0.0 | 84.72 Neigh | 0.091595 | 0.091595 | 0.091595 | 0.0 | 5.11 Comm | 0.028817 | 0.028817 | 0.028817 | 0.0 | 1.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.1521 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677382 -394.86356 -394.86356 91.938495 -95.82505 38.920835 332.7197 -394.86356 0 1677400 -394.86615 -394.86615 -99.780005 -148.94187 -57.250903 -93.147245 -394.86615 0 1677500 -394.86647 -394.86647 -0.56504954 -0.56011347 -0.62428058 -0.51075456 -394.86647 0 1677600 -394.86647 -394.86647 -0.5796157 -0.13219435 -0.61395693 -0.99269582 -394.86647 0 1677700 -394.86647 -394.86647 -0.071976566 -0.094388676 -0.088639192 -0.032901832 -394.86647 0 1677800 -394.86647 -394.86647 0.002233267 0.0047092279 0.0057172137 -0.0037266408 -394.86647 0 1677829 -394.86647 -394.86647 -0.0025434338 -0.071575124 0.016120877 0.047823946 -394.86647 0 Loop time of 0.525135 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.863564148 -394.866473121 -394.866473121 Force two-norm initial, final = 0.446395 0.000106317 Force max component initial, final = 0.399935 8.60772e-05 Final line search alpha, max atom move = 1 8.60772e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 83.30 Neigh | 0.032765 | 0.032765 | 0.032765 | 0.0 | 6.24 Comm | 0.014969 | 0.014969 | 0.014969 | 0.0 | 2.85 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.03945 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 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 : 1677829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677829 -394.81817 -394.81817 103.43678 -36.879524 28.860168 318.3297 -394.81817 0 1677900 -394.82063 -394.82063 -14.150401 -12.908963 -14.869464 -14.672775 -394.82063 0 1678000 -394.82066 -394.82066 2.0661136 4.0429642 -1.554687 3.7100635 -394.82066 0 1678100 -394.82067 -394.82067 -0.99574414 -0.31666806 -1.5767756 -1.0937888 -394.82067 0 1678200 -394.82067 -394.82067 0.00037275791 -0.00011940638 0.001232438 5.2420807e-06 -394.82067 0 1678300 -394.82067 -394.82067 -1.0794719e-06 -2.5383424e-06 -8.4078316e-07 1.4070978e-07 -394.82067 0 1678400 -394.82067 -394.82067 1.2206604e-08 3.6329199e-08 -1.4458049e-07 1.448711e-07 -394.82067 0 1678452 -394.82067 -394.82067 -6.9355818e-10 1.6212749e-09 -1.3029757e-09 -2.3989738e-09 -394.82067 0 Loop time of 0.876447 on 1 procs for 623 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.818167763 -394.820666353 -394.820666353 Force two-norm initial, final = 0.412796 5.94913e-12 Force max component initial, final = 0.382735 2.88415e-12 Final line search alpha, max atom move = 1 2.88415e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72717 | 0.72717 | 0.72717 | 0.0 | 82.97 Neigh | 0.071036 | 0.071036 | 0.071036 | 0.0 | 8.11 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.36 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.07 Other | | 0.0568 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678452 -394.77879 -394.77879 117.24531 1.7657133 19.253272 330.71695 -394.77879 0 1678500 -394.78104 -394.78104 8.3287818 8.3291202 9.375689 7.2815363 -394.78104 0 1678600 -394.78113 -394.78113 -2.7547247 -0.77528646 -5.1477438 -2.3411439 -394.78113 0 1678700 -394.78113 -394.78113 0.48888114 0.78765741 0.10513939 0.57384663 -394.78113 0 1678800 -394.78113 -394.78113 -0.090081177 -0.31915308 -0.011903956 0.060813505 -394.78113 0 1678900 -394.78113 -394.78113 0.032371111 0.034435245 0.025510345 0.037167742 -394.78113 0 1679000 -394.78113 -394.78113 -4.0609226e-05 1.7071231e-05 -0.00029611057 0.00015721166 -394.78113 0 1679100 -394.78113 -394.78113 -0.00010048477 -0.00011273679 -9.1875556e-05 -9.6841975e-05 -394.78113 0 1679200 -394.78113 -394.78113 8.543164e-06 1.0712557e-05 6.5042345e-06 8.4127004e-06 -394.78113 0 1679300 -394.78113 -394.78113 2.6997026e-08 1.6007679e-08 2.1510284e-08 4.3473115e-08 -394.78113 0 1679351 -394.78113 -394.78113 -3.3288251e-10 5.8675018e-10 1.1122137e-09 -2.6976114e-09 -394.78113 0 Loop time of 1.27989 on 1 procs for 899 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.778787191 -394.781127215 -394.781127215 Force two-norm initial, final = 0.421192 3.90587e-12 Force max component initial, final = 0.397729 3.24405e-12 Final line search alpha, max atom move = 1 3.24405e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 82.75 Neigh | 0.070879 | 0.070879 | 0.070879 | 0.0 | 5.54 Comm | 0.030456 | 0.030456 | 0.030456 | 0.0 | 2.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1183 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 Neighbor list builds = 88 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 : 1679351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679351 -394.74658 -394.74658 126.55927 28.318178 7.6352048 343.72443 -394.74658 0 1679400 -394.74864 -394.74864 5.4902554 31.755979 -19.584552 4.2993385 -394.74864 0 1679500 -394.74871 -394.74871 -0.71886342 -2.309073 1.2094622 -1.0569794 -394.74871 0 1679600 -394.74871 -394.74871 1.3690254 0.84708931 1.6945131 1.5654739 -394.74871 0 1679700 -394.74871 -394.74871 0.026347675 0.016075361 0.032453468 0.030514198 -394.74871 0 1679800 -394.74871 -394.74871 7.4593474e-06 9.8156363e-06 1.3893896e-06 1.1173016e-05 -394.74871 0 1679900 -394.74871 -394.74871 -1.7382911e-07 -1.4489409e-07 -5.1634038e-08 -3.2495921e-07 -394.74871 0 1680000 -394.74871 -394.74871 -3.7759743e-08 -3.8515582e-08 -2.9779141e-08 -4.4984507e-08 -394.74871 0 1680100 -394.74871 -394.74871 2.0016145e-10 -4.1674545e-10 3.1596902e-10 7.0126079e-10 -394.74871 0 1680115 -394.74871 -394.74871 1.4402966e-09 1.7429202e-09 -4.6664102e-10 3.0446107e-09 -394.74871 0 Loop time of 1.40362 on 1 procs for 764 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.746582824 -394.748708736 -394.748708736 Force two-norm initial, final = 0.4336 4.44365e-12 Force max component initial, final = 0.413482 3.66229e-12 Final line search alpha, max atom move = 1 3.66229e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2169 | 1.2169 | 1.2169 | 0.0 | 86.70 Neigh | 0.037794 | 0.037794 | 0.037794 | 0.0 | 2.69 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 2.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.1091 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24073 ave 24073 max 24073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24073 Ave neighs/atom = 207.526 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680115 -394.72227 -394.72227 125.82649 48.307753 -4.9148576 334.08657 -394.72227 0 1680200 -394.72396 -394.72396 -8.1294538 -2.9284196 -8.1876041 -13.272338 -394.72396 0 1680300 -394.72398 -394.72398 -1.5603796 -0.11241083 -2.7095399 -1.8591882 -394.72398 0 1680400 -394.72398 -394.72398 -0.65868029 -1.0045581 -0.43913307 -0.53234966 -394.72398 0 1680500 -394.72398 -394.72398 -0.018879025 -0.018618778 -0.019559501 -0.018458796 -394.72398 0 1680600 -394.72398 -394.72398 -0.00013058926 -0.0019905007 -0.00032859475 0.0019273276 -394.72398 0 1680700 -394.72398 -394.72398 -4.1106673e-06 -6.4351325e-05 2.7923836e-06 4.9226939e-05 -394.72398 0 1680800 -394.72398 -394.72398 -3.3341606e-08 -1.2360451e-06 2.358955e-07 9.0012476e-07 -394.72398 0 1680900 -394.72398 -394.72398 -1.2852083e-07 -1.6730809e-07 -9.7978363e-08 -1.2027605e-07 -394.72398 0 1680945 -394.72398 -394.72398 -1.9461921e-10 -3.8600539e-10 9.9108801e-10 -1.1889403e-09 -394.72398 0 Loop time of 0.971636 on 1 procs for 830 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 = -394.722273764 -394.723984502 -394.723984502 Force two-norm initial, final = 0.420395 3.33811e-12 Force max component initial, final = 0.401998 1.43053e-12 Final line search alpha, max atom move = 1 1.43053e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8308 | 0.8308 | 0.8308 | 0.0 | 85.51 Neigh | 0.034923 | 0.034923 | 0.034923 | 0.0 | 3.59 Comm | 0.026829 | 0.026829 | 0.026829 | 0.0 | 2.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.07812 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 64 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 : 1680945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680945 -394.70555 -394.70555 115.59742 67.874802 -13.763089 292.68053 -394.70555 0 1681000 -394.70666 -394.70666 -6.6468083 -8.011439 -9.4216904 -2.5072956 -394.70666 0 1681100 -394.7067 -394.7067 -0.69248034 -1.8189572 -2.0244588 1.765975 -394.7067 0 1681200 -394.7067 -394.7067 0.028180997 -0.24117572 0.19464291 0.1310758 -394.7067 0 1681300 -394.7067 -394.7067 -0.019661194 -0.0072185835 -0.039851837 -0.011913162 -394.7067 0 1681400 -394.7067 -394.7067 0.019823752 0.10899936 -0.024356689 -0.025171418 -394.7067 0 1681500 -394.7067 -394.7067 0.001688965 0.0012172866 0.0011929966 0.0026566117 -394.7067 0 1681600 -394.7067 -394.7067 6.0962109e-05 9.5955305e-05 -3.7553671e-08 8.6968575e-05 -394.7067 0 1681700 -394.7067 -394.7067 6.3226226e-06 7.0664265e-06 8.960905e-06 2.9405362e-06 -394.7067 0 1681800 -394.7067 -394.7067 2.1463883e-09 9.6287662e-09 6.8499594e-09 -1.0039561e-08 -394.7067 0 1681900 -394.7067 -394.7067 5.9258075e-10 -7.3221676e-10 6.4185788e-10 1.8681011e-09 -394.7067 0 1681951 -394.7067 -394.7067 -5.7722062e-09 -2.9692808e-10 -9.1050452e-09 -7.9146453e-09 -394.7067 0 Loop time of 1.81044 on 1 procs for 1006 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.705550136 -394.706702068 -394.706702068 Force two-norm initial, final = 0.371876 1.49329e-11 Force max component initial, final = 0.352267 1.09622e-11 Final line search alpha, max atom move = 1 1.09622e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 87.90 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 2.22 Comm | 0.034995 | 0.034995 | 0.034995 | 0.0 | 1.93 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.06 Other | | 0.1425 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 76 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 : 1681951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681951 -394.69536 -394.69536 92.065865 75.071151 -17.935953 219.0624 -394.69536 0 1682000 -394.69591 -394.69591 21.248487 -0.89727944 41.7793 22.863439 -394.69591 0 1682100 -394.69595 -394.69595 -3.48468 -2.383621 -5.6957855 -2.3746335 -394.69595 0 1682200 -394.69595 -394.69595 -0.13014379 0.017980961 -0.071605409 -0.33680691 -394.69595 0 1682300 -394.69595 -394.69595 -0.16472845 -0.13794588 -0.24141869 -0.11482078 -394.69595 0 1682400 -394.69595 -394.69595 0.0082555818 0.052816229 -0.058847531 0.030798048 -394.69595 0 1682441 -394.69595 -394.69595 0.0037315551 0.0032777113 0.0029036158 0.0050133382 -394.69595 0 Loop time of 1.32654 on 1 procs for 490 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695364389 -394.695948545 -394.695948545 Force two-norm initial, final = 0.285547 1.17811e-05 Force max component initial, final = 0.263721 6.03516e-06 Final line search alpha, max atom move = 1 6.03516e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 87.16 Neigh | 0.054771 | 0.054771 | 0.054771 | 0.0 | 4.13 Comm | 0.019453 | 0.019453 | 0.019453 | 0.0 | 1.47 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.09541 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 62 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 : 1682441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682441 -394.69062 -394.69062 52.147031 59.001393 -20.374551 117.81425 -394.69062 0 1682500 -394.69077 -394.69077 2.9851739 -2.621621 5.3474857 6.2296569 -394.69077 0 1682600 -394.69078 -394.69078 0.62858009 -0.23346517 1.1500836 0.96912185 -394.69078 0 1682700 -394.69078 -394.69078 0.15366775 -0.14649502 0.26925871 0.33823957 -394.69078 0 1682800 -394.69078 -394.69078 -0.16956596 -0.14993463 -0.18678588 -0.17197739 -394.69078 0 1682900 -394.69078 -394.69078 -0.0070104881 0.0059243027 -0.0059781114 -0.020977656 -394.69078 0 1683000 -394.69078 -394.69078 -0.11225588 -0.24265064 -0.054259924 -0.039857078 -394.69078 0 1683100 -394.69078 -394.69078 0.044975744 0.03788875 0.095598862 0.0014396215 -394.69078 0 1683200 -394.69078 -394.69078 0.00033455265 -0.0015178278 -0.0036740353 0.0061955211 -394.69078 0 1683300 -394.69078 -394.69078 2.309622e-07 2.7577022e-06 4.6318581e-06 -6.6966738e-06 -394.69078 0 1683340 -394.69078 -394.69078 9.7238733e-07 -2.3450077e-07 -7.0071875e-07 3.8523815e-06 -394.69078 0 Loop time of 1.40909 on 1 procs for 899 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690617061 -394.690777032 -394.690777032 Force two-norm initial, final = 0.163018 5.68458e-09 Force max component initial, final = 0.141857 4.63846e-09 Final line search alpha, max atom move = 1 4.63846e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 88.29 Neigh | 0.037114 | 0.037114 | 0.037114 | 0.0 | 2.63 Comm | 0.027505 | 0.027505 | 0.027505 | 0.0 | 1.95 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.07 Other | | 0.09922 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 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 : 1683340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683340 -394.69074 -394.69074 0.44391064 22.354672 -24.770249 3.7473094 -394.69074 0 1683400 -394.69076 -394.69076 -0.4667226 -1.4468868 0.24638591 -0.19966694 -394.69076 0 1683500 -394.69076 -394.69076 0.22172113 0.58651257 -0.1511231 0.22977393 -394.69076 0 1683600 -394.69076 -394.69076 0.17095163 0.075482471 0.53481148 -0.097439057 -394.69076 0 1683700 -394.69076 -394.69076 0.043922233 0.077437854 -0.021154898 0.075483744 -394.69076 0 1683800 -394.69076 -394.69076 0.055670462 -0.0107612 0.020693194 0.15707939 -394.69076 0 1683900 -394.69076 -394.69076 -0.084203034 -0.10129129 -0.079550657 -0.071767153 -394.69076 0 1684000 -394.69076 -394.69076 0.002041071 0.019105853 0.0042328958 -0.017215536 -394.69076 0 1684100 -394.69076 -394.69076 -0.00886118 -0.0094063768 0.0093279996 -0.026505163 -394.69076 0 1684200 -394.69076 -394.69076 -2.947741e-07 -5.7835922e-06 2.0209412e-05 -1.5310142e-05 -394.69076 0 1684300 -394.69076 -394.69076 6.3236017e-07 2.3500767e-06 -1.1987262e-06 7.4572998e-07 -394.69076 0 1684391 -394.69076 -394.69076 -4.6689646e-09 -9.2849608e-08 -7.4611809e-09 8.6303895e-08 -394.69076 0 Loop time of 1.32114 on 1 procs for 1051 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690743309 -394.690762826 -394.690762826 Force two-norm initial, final = 0.0418352 1.68072e-10 Force max component initial, final = 0.0298279 1.11804e-10 Final line search alpha, max atom move = 1 1.11804e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 87.73 Neigh | 0.0035439 | 0.0035439 | 0.0035439 | 0.0 | 0.27 Comm | 0.030751 | 0.030751 | 0.030751 | 0.0 | 2.33 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.09 Other | | 0.1264 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1684391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684391 -394.696 -394.696 -44.759898 -6.5835336 -24.55364 -103.14252 -394.696 0 1684400 -394.69614 -394.69614 10.759198 8.660386 9.6312168 13.98599 -394.69614 0 1684500 -394.6962 -394.6962 -1.4046388 -2.5284774 -0.55246394 -1.1329752 -394.6962 0 1684600 -394.6962 -394.6962 0.47459375 0.03416996 0.25072464 1.1388867 -394.6962 0 1684700 -394.6962 -394.6962 0.10410814 -0.017774929 0.24475567 0.085343676 -394.6962 0 1684800 -394.6962 -394.6962 -0.23535122 -0.23287297 -0.23385572 -0.23932496 -394.6962 0 1684900 -394.6962 -394.6962 -0.0067229514 -0.0078056914 -0.0019503995 -0.010412763 -394.6962 0 1685000 -394.6962 -394.6962 -0.0003286481 1.5049095e-05 -0.00034600063 -0.00065499277 -394.6962 0 1685009 -394.6962 -394.6962 -0.00059821465 -0.0015890385 -0.00027444506 6.8839603e-05 -394.6962 0 Loop time of 0.903066 on 1 procs for 618 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695999842 -394.696203537 -394.696203537 Force two-norm initial, final = 0.132864 1.98116e-06 Force max component initial, final = 0.124202 1.91327e-06 Final line search alpha, max atom move = 1 1.91327e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71451 | 0.71451 | 0.71451 | 0.0 | 79.12 Neigh | 0.081263 | 0.081263 | 0.081263 | 0.0 | 9.00 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.27 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.08 Other | | 0.08598 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 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 : 1685009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685009 -394.70748 -394.70748 -77.104403 -16.964737 -19.313797 -195.03467 -394.70748 0 1685100 -394.70813 -394.70813 -9.5118703 -9.5209196 -9.0482164 -9.966475 -394.70813 0 1685200 -394.70813 -394.70813 0.87140886 0.38924365 0.83277855 1.3922044 -394.70813 0 1685300 -394.70813 -394.70813 -0.4273664 -0.60010074 -0.30913709 -0.37286137 -394.70813 0 1685400 -394.70813 -394.70813 -0.13176765 -0.12522921 -0.097822039 -0.17225171 -394.70813 0 1685500 -394.70813 -394.70813 -0.025883683 0.043417483 0.012142445 -0.13321098 -394.70813 0 1685600 -394.70813 -394.70813 0.0075195251 0.010077502 0.01344807 -0.00096699686 -394.70813 0 1685700 -394.70813 -394.70813 0.014928626 0.011465172 0.0099739206 0.023346786 -394.70813 0 1685800 -394.70813 -394.70813 0.0019217506 0.0028801438 0.0018334219 0.0010516862 -394.70813 0 1685900 -394.70813 -394.70813 1.6769426e-07 8.2613339e-07 5.743591e-07 -8.974097e-07 -394.70813 0 1686000 -394.70813 -394.70813 5.1495053e-08 6.777777e-08 4.6741111e-08 3.9966278e-08 -394.70813 0 1686098 -394.70813 -394.70813 3.7579766e-09 8.9283005e-09 -1.5922748e-09 3.9379041e-09 -394.70813 0 Loop time of 1.68333 on 1 procs for 1089 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70748447 -394.708130758 -394.708130758 Force two-norm initial, final = 0.244877 1.24308e-11 Force max component initial, final = 0.234834 1.07483e-11 Final line search alpha, max atom move = 1 1.07483e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 85.62 Neigh | 0.033976 | 0.033976 | 0.033976 | 0.0 | 2.02 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 2.82 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.07 Other | | 0.1593 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686098 -394.7269 -394.7269 -103.71746 -19.268524 -16.669063 -275.2148 -394.7269 0 1686100 -394.72696 -394.72696 -31.412619 -44.676989 -44.902316 -4.6585531 -394.72696 0 1686200 -394.72816 -394.72816 -1.1193794 8.2300216 -27.673422 16.085262 -394.72816 0 1686300 -394.72818 -394.72818 0.76679047 0.79732333 0.74132967 0.76171842 -394.72818 0 1686400 -394.72818 -394.72818 -0.98917658 -1.0870775 -0.84768771 -1.0327646 -394.72818 0 1686500 -394.72818 -394.72818 0.35824094 0.26341413 0.4596305 0.35167818 -394.72818 0 1686600 -394.72818 -394.72818 0.0038842119 0.0034831253 0.00018182463 0.0079876857 -394.72818 0 1686700 -394.72818 -394.72818 1.5042305e-06 2.000545e-05 -1.1989306e-05 -3.5034523e-06 -394.72818 0 1686800 -394.72818 -394.72818 -1.9122377e-08 -1.9200839e-08 -2.2195656e-08 -1.5970637e-08 -394.72818 0 1686842 -394.72818 -394.72818 -1.4480369e-10 2.4267401e-10 -1.7948133e-10 -4.9760376e-10 -394.72818 0 Loop time of 0.911423 on 1 procs for 744 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 = -394.726898595 -394.728178215 -394.728178215 Force two-norm initial, final = 0.343792 1.95754e-12 Force max component initial, final = 0.33132 5.99081e-13 Final line search alpha, max atom move = 1 5.99081e-13 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77128 | 0.77128 | 0.77128 | 0.0 | 84.62 Neigh | 0.038298 | 0.038298 | 0.038298 | 0.0 | 4.20 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 2.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.08 Other | | 0.07507 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686842 -394.75611 -394.75611 -132.26072 -26.487107 -22.537939 -347.75712 -394.75611 0 1686900 -394.75807 -394.75807 -22.660111 -22.0586 -32.096213 -13.825519 -394.75807 0 1687000 -394.75814 -394.75814 -0.57667442 -0.76701167 -0.58808761 -0.37492399 -394.75814 0 1687100 -394.75814 -394.75814 -0.033783169 0.063880429 -0.079133544 -0.086096392 -394.75814 0 1687200 -394.75814 -394.75814 0.094828306 0.093700351 0.092691655 0.098092913 -394.75814 0 1687300 -394.75814 -394.75814 -3.3871787e-06 -1.6919803e-05 8.4537535e-07 5.9128915e-06 -394.75814 0 1687400 -394.75814 -394.75814 1.8552748e-07 2.2277493e-07 2.6008886e-07 7.3718634e-08 -394.75814 0 1687500 -394.75814 -394.75814 2.6126674e-08 1.5906819e-08 1.1115944e-08 5.1357259e-08 -394.75814 0 1687587 -394.75814 -394.75814 -7.1461422e-11 6.3751087e-10 -4.4174418e-09 3.5655467e-09 -394.75814 0 Loop time of 1.07777 on 1 procs for 745 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.756106743 -394.758144998 -394.758144998 Force two-norm initial, final = 0.434559 7.60235e-12 Force max component initial, final = 0.418552 5.31489e-12 Final line search alpha, max atom move = 1 5.31489e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9161 | 0.9161 | 0.9161 | 0.0 | 85.00 Neigh | 0.03975 | 0.03975 | 0.03975 | 0.0 | 3.69 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 3.48 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.08354 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24059 ave 24059 max 24059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24059 Ave neighs/atom = 207.405 Neighbor list builds = 80 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 : 1687587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687587 -394.79665 -394.79665 -158.71612 -31.48532 -35.320588 -409.34245 -394.79665 0 1687600 -394.79885 -394.79885 21.425796 27.503595 -17.183527 53.957319 -394.79885 0 1687700 -394.7994 -394.7994 -3.5663631 -4.3540622 -2.7349392 -3.6100878 -394.7994 0 1687800 -394.79942 -394.79942 -0.21144752 -0.62894685 0.17190629 -0.17730201 -394.79942 0 1687900 -394.79942 -394.79942 -0.070332038 -0.48395769 0.22796725 0.04499432 -394.79942 0 1688000 -394.79942 -394.79942 -0.23253424 -0.40816279 0.071178292 -0.36061821 -394.79942 0 1688100 -394.79942 -394.79942 -0.2773405 -0.33599085 -0.37846039 -0.11757027 -394.79942 0 1688200 -394.79942 -394.79942 -0.028390614 -0.10042672 -0.0024736304 0.017728512 -394.79942 0 1688300 -394.79942 -394.79942 0.015198452 0.055501198 0.03706112 -0.046966961 -394.79942 0 1688400 -394.79942 -394.79942 0.00017969827 0.00021399615 0.00024227825 8.2820417e-05 -394.79942 0 1688500 -394.79942 -394.79942 -2.0337592e-05 -2.4898498e-05 -2.3759996e-05 -1.2354281e-05 -394.79942 0 1688518 -394.79942 -394.79942 -0.00017716515 -0.00016698955 -0.00016799768 -0.00019650821 -394.79942 0 Loop time of 1.71016 on 1 procs for 931 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796645796 -394.799424268 -394.799424268 Force two-norm initial, final = 0.51215 3.71972e-07 Force max component initial, final = 0.492528 2.36461e-07 Final line search alpha, max atom move = 1 2.36461e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 86.68 Neigh | 0.035964 | 0.035964 | 0.035964 | 0.0 | 2.10 Comm | 0.042783 | 0.042783 | 0.042783 | 0.0 | 2.50 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1479 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688518 -394.84932 -394.84932 -172.52806 -17.327235 -48.258471 -451.99847 -394.84932 0 1688600 -394.85257 -394.85257 4.2532606 16.009878 14.845926 -18.096023 -394.85257 0 1688700 -394.85264 -394.85264 -2.6658383 -1.5378809 -2.8691414 -3.5904926 -394.85264 0 1688800 -394.85264 -394.85264 -0.033772602 -0.032840086 -0.010737623 -0.057740097 -394.85264 0 1688900 -394.85264 -394.85264 -0.011713684 -0.0038072476 -0.021863949 -0.0094698552 -394.85264 0 1689000 -394.85264 -394.85264 -2.056834e-05 0.00012743115 1.4287813e-05 -0.00020342398 -394.85264 0 1689100 -394.85264 -394.85264 -1.9736062e-06 -4.1275227e-05 1.5814133e-05 1.9540275e-05 -394.85264 0 1689200 -394.85264 -394.85264 -4.9982441e-07 -4.9512675e-07 -3.5749332e-07 -6.4685316e-07 -394.85264 0 1689300 -394.85264 -394.85264 3.4821926e-09 1.3128377e-08 8.4576648e-09 -1.1139464e-08 -394.85264 0 1689390 -394.85264 -394.85264 -4.9565802e-09 -5.7156745e-09 -4.6387813e-09 -4.5152847e-09 -394.85264 0 Loop time of 1.78064 on 1 procs for 872 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.849320814 -394.852643398 -394.852643398 Force two-norm initial, final = 0.565401 1.12936e-11 Force max component initial, final = 0.543664 6.8718e-12 Final line search alpha, max atom move = 1 6.8718e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4994 | 1.4994 | 1.4994 | 0.0 | 84.21 Neigh | 0.098532 | 0.098532 | 0.098532 | 0.0 | 5.53 Comm | 0.060337 | 0.060337 | 0.060337 | 0.0 | 3.39 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.1212 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24098 ave 24098 max 24098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24098 Ave neighs/atom = 207.741 Neighbor list builds = 96 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 : 1689390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689390 -394.9137 -394.9137 -169.31375 24.731824 -56.829844 -475.84322 -394.9137 0 1689400 -394.9165 -394.9165 98.994073 -35.85002 -48.384735 381.21697 -394.9165 0 1689500 -394.9174 -394.9174 9.6192605 12.145144 19.040392 -2.3277547 -394.9174 0 1689600 -394.91742 -394.91742 -0.67079531 -0.49695562 -0.67030605 -0.84512427 -394.91742 0 1689700 -394.91742 -394.91742 0.15832064 0.29813962 -0.13584261 0.31266491 -394.91742 0 1689800 -394.91742 -394.91742 0.052466041 0.12687491 0.0092922548 0.021230957 -394.91742 0 1689900 -394.91742 -394.91742 0.089119469 0.07669143 0.041204586 0.14946239 -394.91742 0 1690000 -394.91742 -394.91742 0.16628872 0.070242413 0.11175115 0.31687259 -394.91742 0 1690100 -394.91742 -394.91742 0.0034228884 -0.30744242 0.29418849 0.023522596 -394.91742 0 1690200 -394.91742 -394.91742 -0.00081448323 0.00032265373 0.0014162531 -0.0041823566 -394.91742 0 1690300 -394.91742 -394.91742 -0.00013005128 7.4420387e-05 0.00016687283 -0.00063144706 -394.91742 0 1690400 -394.91742 -394.91742 1.0356999e-05 7.551148e-06 1.3364607e-05 1.015524e-05 -394.91742 0 1690500 -394.91742 -394.91742 2.0609033e-07 -6.0309589e-08 8.2585888e-08 5.9599469e-07 -394.91742 0 1690595 -394.91742 -394.91742 -3.9152536e-09 -5.0323034e-09 -2.6433186e-09 -4.0701388e-09 -394.91742 0 Loop time of 1.80012 on 1 procs for 1205 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913702708 -394.917420202 -394.917420202 Force two-norm initial, final = 0.596913 1.1011e-11 Force max component initial, final = 0.572135 6.04761e-12 Final line search alpha, max atom move = 1 6.04761e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 82.21 Neigh | 0.1193 | 0.1193 | 0.1193 | 0.0 | 6.63 Comm | 0.058259 | 0.058259 | 0.058259 | 0.0 | 3.24 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.07 Other | | 0.1411 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 94 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 : 1690595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690595 -394.98831 -394.98831 -152.76823 105.53575 -64.056868 -499.78356 -394.98831 0 1690600 -394.99088 -394.99088 -379.67719 -501.81179 5.8422839 -643.06206 -394.99088 0 1690700 -394.99252 -394.99252 1.5826792 5.8133585 4.2868844 -5.3522054 -394.99252 0 1690800 -394.99254 -394.99254 0.21244296 -0.36284339 0.61789195 0.38228033 -394.99254 0 1690900 -394.99254 -394.99254 -0.11035321 -0.3189225 0.15822023 -0.17035735 -394.99254 0 1691000 -394.99254 -394.99254 0.13274649 0.54636793 -0.15097422 0.0028457468 -394.99254 0 1691100 -394.99254 -394.99254 0.011893446 0.0030354162 0.018661252 0.013983669 -394.99254 0 1691116 -394.99254 -394.99254 0.006782554 0.0095395361 -0.058720254 0.06952838 -394.99254 0 Loop time of 1.06402 on 1 procs for 521 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988312479 -394.992543565 -394.992543565 Force two-norm initial, final = 0.640379 0.00012198 Force max component initial, final = 0.600705 8.3588e-05 Final line search alpha, max atom move = 1 8.3588e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9035 | 0.9035 | 0.9035 | 0.0 | 84.91 Neigh | 0.041529 | 0.041529 | 0.041529 | 0.0 | 3.90 Comm | 0.036259 | 0.036259 | 0.036259 | 0.0 | 3.41 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.08198 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23918 ave 23918 max 23918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23918 Ave neighs/atom = 206.19 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 : 1691116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691116 -395.06926 -395.06926 -96.345215 209.59362 -52.933548 -445.69572 -395.06926 0 1691200 -395.07232 -395.07232 -1.2840949 3.7240657 -5.786945 -1.7894055 -395.07232 0 1691300 -395.07239 -395.07239 -1.677544 -2.5848468 -1.9075113 -0.54027394 -395.07239 0 1691400 -395.07239 -395.07239 -0.46544781 -0.081544332 -0.7097888 -0.60501029 -395.07239 0 1691500 -395.07239 -395.07239 -0.032671887 0.017394371 -0.10983117 -0.0055788597 -395.07239 0 1691600 -395.07239 -395.07239 5.3438213e-05 8.3297533e-05 2.1463847e-05 5.555326e-05 -395.07239 0 1691700 -395.07239 -395.07239 5.0773115e-06 5.8649399e-06 4.2183776e-06 5.1486169e-06 -395.07239 0 1691800 -395.07239 -395.07239 1.7723419e-07 2.1474274e-07 3.4692459e-07 -2.9964761e-08 -395.07239 0 1691802 -395.07239 -395.07239 1.7806845e-07 5.3362577e-07 -1.3444946e-07 1.3502906e-07 -395.07239 0 Loop time of 1.72044 on 1 procs for 686 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069259402 -395.072390371 -395.072390371 Force two-norm initial, final = 0.61391 6.82995e-10 Force max component initial, final = 0.535523 6.40792e-10 Final line search alpha, max atom move = 1 6.40792e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 84.41 Neigh | 0.10287 | 0.10287 | 0.10287 | 0.0 | 5.98 Comm | 0.037016 | 0.037016 | 0.037016 | 0.0 | 2.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1274 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691802 -395.14591 -395.14591 -88.314706 130.29285 -26.035702 -369.20127 -395.14591 0 1691900 -395.1479 -395.1479 -3.1819208 -5.4663808 -3.5698633 -0.50951842 -395.1479 0 1692000 -395.1479 -395.1479 0.087007241 0.11119979 0.041115603 0.10870633 -395.1479 0 1692100 -395.1479 -395.1479 0.036790067 0.098289664 0.072280105 -0.060199569 -395.1479 0 1692200 -395.1479 -395.1479 0.0021830348 0.0053575215 0.0041165159 -0.0029249331 -395.1479 0 1692206 -395.1479 -395.1479 0.022405864 0.01871934 0.028980969 0.019517283 -395.1479 0 Loop time of 1.04043 on 1 procs for 404 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145906993 -395.147903574 -395.147903574 Force two-norm initial, final = 0.487767 5.23522e-05 Force max component initial, final = 0.443534 3.48121e-05 Final line search alpha, max atom move = 1 3.48121e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86297 | 0.86297 | 0.86297 | 0.0 | 82.94 Neigh | 0.093993 | 0.093993 | 0.093993 | 0.0 | 9.03 Comm | 0.016269 | 0.016269 | 0.016269 | 0.0 | 1.56 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.04 Other | | 0.06666 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23939 ave 23939 max 23939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23939 Ave neighs/atom = 206.371 Neighbor list builds = 86 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 : 1692206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692206 -395.21323 -395.21323 -149.55546 -72.802453 -8.4520619 -367.41187 -395.21323 0 1692300 -395.2152 -395.2152 -2.0863518 -0.85385523 -2.3832992 -3.0219009 -395.2152 0 1692400 -395.2152 -395.2152 1.5504754 1.6115524 1.6576836 1.38219 -395.2152 0 1692500 -395.2152 -395.2152 -0.0084551197 0.21210243 0.0043426668 -0.24181045 -395.2152 0 1692600 -395.2152 -395.2152 0.0094833722 0.00893405 -0.0010942796 0.020610346 -395.2152 0 1692700 -395.2152 -395.2152 1.8145244e-05 1.6118706e-05 1.9570549e-05 1.8746478e-05 -395.2152 0 1692800 -395.2152 -395.2152 -3.4769896e-08 -3.1593652e-08 -3.5910064e-08 -3.6805974e-08 -395.2152 0 1692900 -395.2152 -395.2152 -2.1292384e-09 -4.1720674e-09 -1.0211506e-09 -1.1944972e-09 -395.2152 0 1692924 -395.2152 -395.2152 1.7569463e-09 -1.5867615e-10 2.1979557e-09 3.2315595e-09 -395.2152 0 Loop time of 1.36122 on 1 procs for 718 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.213228717 -395.215204539 -395.215204539 Force two-norm initial, final = 0.46685 4.84746e-12 Force max component initial, final = 0.441326 3.88219e-12 Final line search alpha, max atom move = 1 3.88219e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 82.08 Neigh | 0.059472 | 0.059472 | 0.059472 | 0.0 | 4.37 Comm | 0.035431 | 0.035431 | 0.035431 | 0.0 | 2.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.06 Other | | 0.1481 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 60 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 : 1692924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692924 -395.27134 -395.27134 -197.66859 -228.11702 9.0736851 -373.96244 -395.27134 0 1693000 -395.27345 -395.27345 -14.282807 -5.2413575 -24.228574 -13.37849 -395.27345 0 1693100 -395.27349 -395.27349 0.69622521 0.57343731 1.0818782 0.43336014 -395.27349 0 1693200 -395.27349 -395.27349 -0.089182941 -0.37162698 0.20891623 -0.10483807 -395.27349 0 1693300 -395.27349 -395.27349 -0.010445029 -0.027740085 -0.013557206 0.0099622035 -395.27349 0 1693400 -395.27349 -395.27349 -2.3964631e-06 2.0479143e-06 2.3684909e-05 -3.2922213e-05 -395.27349 0 1693500 -395.27349 -395.27349 -1.3821618e-07 3.2176553e-07 -6.7991223e-07 -5.6501836e-08 -395.27349 0 1693512 -395.27349 -395.27349 -6.431821e-10 1.9540695e-08 -1.6582062e-08 -4.8881796e-09 -395.27349 0 Loop time of 0.711987 on 1 procs for 588 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271338684 -395.273486887 -395.273486887 Force two-norm initial, final = 0.540682 4.75859e-11 Force max component initial, final = 0.449099 2.34639e-11 Final line search alpha, max atom move = 1 2.34639e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61631 | 0.61631 | 0.61631 | 0.0 | 86.56 Neigh | 0.019555 | 0.019555 | 0.019555 | 0.0 | 2.75 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.08 Other | | 0.05634 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24019 ave 24019 max 24019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24019 Ave neighs/atom = 207.06 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 : 1693512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693512 -395.32009 -395.32009 -208.89405 -296.08047 18.426306 -349.02799 -395.32009 0 1693600 -395.32195 -395.32195 16.467099 7.258748 20.823088 21.319459 -395.32195 0 1693700 -395.32197 -395.32197 0.32154801 0.78079094 0.2156433 -0.031790219 -395.32197 0 1693800 -395.32197 -395.32197 0.43995156 -0.075921691 0.71475828 0.68101808 -395.32197 0 1693900 -395.32197 -395.32197 -0.0040049523 0.0088082064 -0.0096662444 -0.011156819 -395.32197 0 1694000 -395.32197 -395.32197 -0.00035020428 0.00094904729 -0.00077203098 -0.0012276291 -395.32197 0 1694100 -395.32197 -395.32197 -5.0870081e-05 -0.00010529795 -2.1693727e-05 -2.5618571e-05 -395.32197 0 1694200 -395.32197 -395.32197 2.511298e-08 -3.6366464e-07 2.3591751e-07 2.0308607e-07 -395.32197 0 1694300 -395.32197 -395.32197 -3.5270332e-09 -4.1870028e-09 -3.3386178e-09 -3.0554789e-09 -395.32197 0 1694329 -395.32197 -395.32197 8.5294432e-10 4.7048062e-10 1.431154e-09 6.5719838e-10 -395.32197 0 Loop time of 1.29818 on 1 procs for 817 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.320093681 -395.321967345 -395.321967345 Force two-norm initial, final = 0.561272 2.83354e-12 Force max component initial, final = 0.419033 1.71725e-12 Final line search alpha, max atom move = 1 1.71725e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 81.52 Neigh | 0.051472 | 0.051472 | 0.051472 | 0.0 | 3.96 Comm | 0.04728 | 0.04728 | 0.04728 | 0.0 | 3.64 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1401 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 69 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 : 1694329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694329 -395.35599 -395.35599 -174.31284 -309.52627 33.799172 -247.21143 -395.35599 0 1694400 -395.3568 -395.3568 9.3586804 21.140133 -3.2738199 10.209728 -395.3568 0 1694500 -395.35683 -395.35683 -0.24276193 0.56179219 -1.2219945 -0.068083459 -395.35683 0 1694600 -395.35683 -395.35683 0.48576435 0.19447575 0.13400492 1.1288124 -395.35683 0 1694700 -395.35683 -395.35683 0.0032830051 0.006177599 -0.0091109104 0.012782327 -395.35683 0 1694800 -395.35683 -395.35683 -2.8217601e-05 3.4692993e-05 -9.0235037e-05 -2.9110759e-05 -395.35683 0 1694900 -395.35683 -395.35683 -1.568681e-09 5.4555742e-08 2.7775455e-08 -8.703724e-08 -395.35683 0 1695000 -395.35683 -395.35683 -4.1216726e-10 -7.9980375e-10 1.1347757e-10 -5.501756e-10 -395.35683 0 1695100 -395.35683 -395.35683 1.1352791e-09 4.0730561e-10 2.9876597e-09 1.0871965e-11 -395.35683 0 1695115 -395.35683 -395.35683 -1.3376094e-09 -5.7307702e-10 -3.5054749e-09 6.5723744e-11 -395.35683 0 Loop time of 1.32292 on 1 procs for 786 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.355992158 -395.356834661 -395.356834661 Force two-norm initial, final = 0.482864 4.54977e-12 Force max component initial, final = 0.371495 4.20526e-12 Final line search alpha, max atom move = 1 4.20526e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 86.78 Neigh | 0.042501 | 0.042501 | 0.042501 | 0.0 | 3.21 Comm | 0.027105 | 0.027105 | 0.027105 | 0.0 | 2.05 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1042 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695115 -395.37267 -395.37267 -62.152633 -210.87338 75.872279 -51.4568 -395.37267 0 1695200 -395.37277 -395.37277 6.3672635 10.431266 2.1999197 6.4706049 -395.37277 0 1695300 -395.37277 -395.37277 -0.16986458 -0.075928261 -0.22906168 -0.2046038 -395.37277 0 1695400 -395.37277 -395.37277 -0.044826863 -0.066714766 0.021069168 -0.088834992 -395.37277 0 1695500 -395.37277 -395.37277 -0.0022304215 -0.0015220331 -0.0034396312 -0.0017296001 -395.37277 0 1695600 -395.37277 -395.37277 1.7014199e-08 3.5829515e-09 -4.7006215e-09 5.2160268e-08 -395.37277 0 1695673 -395.37277 -395.37277 8.9475108e-09 1.1647571e-08 4.2220566e-09 1.0972904e-08 -395.37277 0 Loop time of 0.713939 on 1 procs for 558 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.372666005 -395.372774754 -395.372774754 Force two-norm initial, final = 0.276769 2.25322e-11 Force max component initial, final = 0.253033 1.3979e-11 Final line search alpha, max atom move = 1 1.3979e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62648 | 0.62648 | 0.62648 | 0.0 | 87.75 Neigh | 0.010078 | 0.010078 | 0.010078 | 0.0 | 1.41 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 2.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.09 Other | | 0.05785 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 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 : 1695673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695673 -395.36782 -395.36782 73.80973 -33.779214 120.28612 134.92228 -395.36782 0 1695700 -395.36815 -395.36815 0.12061925 0.82043301 1.5731661 -2.0317414 -395.36815 0 1695800 -395.36817 -395.36817 0.57717578 -0.80312223 0.7798023 1.7548473 -395.36817 0 1695900 -395.36817 -395.36817 -0.0097353939 0.10327072 -0.010159072 -0.12231783 -395.36817 0 1696000 -395.36817 -395.36817 -2.8111817e-05 -0.00034940219 0.00058514143 -0.00032007468 -395.36817 0 1696100 -395.36817 -395.36817 5.9433454e-07 4.8377756e-08 1.9895544e-06 -2.5492858e-07 -395.36817 0 1696200 -395.36817 -395.36817 5.9481361e-07 6.8289498e-07 2.8806326e-07 8.1348261e-07 -395.36817 0 1696300 -395.36817 -395.36817 2.8126299e-09 -7.1927847e-09 -4.2872326e-09 1.9917907e-08 -395.36817 0 1696330 -395.36817 -395.36817 3.8225558e-09 9.1726817e-09 -2.9370125e-09 5.2319983e-09 -395.36817 0 Loop time of 1.6933 on 1 procs for 657 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.36782048 -395.368168373 -395.368168373 Force two-norm initial, final = 0.228695 1.31857e-11 Force max component initial, final = 0.161884 1.10081e-11 Final line search alpha, max atom move = 1 1.10081e-11 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 87.19 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 0.92 Comm | 0.040011 | 0.040011 | 0.040011 | 0.0 | 2.36 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.1604 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23942 ave 23942 max 23942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23942 Ave neighs/atom = 206.397 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696330 -395.40684 -395.40684 -194.41195 -108.7025 -196.3797 -278.15364 -395.40684 0 1696400 -395.40765 -395.40765 4.2761947 4.7558122 3.6158471 4.4569246 -395.40765 0 1696500 -395.40768 -395.40768 -0.3019846 -0.16716562 -0.2861965 -0.45259166 -395.40768 0 1696600 -395.40768 -395.40768 0.014582343 0.020515748 0.013036115 0.010195164 -395.40768 0 1696700 -395.40768 -395.40768 0.0012510073 0.0014845743 0.00090544207 0.0013630054 -395.40768 0 1696800 -395.40768 -395.40768 2.2296389e-08 2.9246831e-07 5.0771633e-07 -7.3329548e-07 -395.40768 0 1696900 -395.40768 -395.40768 -9.5960224e-10 -5.7281285e-10 -1.6056083e-09 -7.003856e-10 -395.40768 0 1696983 -395.40768 -395.40768 3.7447125e-09 2.5968236e-09 1.8739579e-09 6.7633559e-09 -395.40768 0 Loop time of 1.58876 on 1 procs for 653 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.406844508 -395.407681126 -395.407681126 Force two-norm initial, final = 0.437108 9.96421e-12 Force max component initial, final = 0.333765 8.11514e-12 Final line search alpha, max atom move = 1 8.11514e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 84.66 Neigh | 0.06337 | 0.06337 | 0.06337 | 0.0 | 3.99 Comm | 0.054047 | 0.054047 | 0.054047 | 0.0 | 3.40 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.05 Other | | 0.1253 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 60 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 : 1696983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696983 -395.38369 -395.38369 156.49081 75.308708 157.73247 236.43126 -395.38369 0 1697000 -395.38429 -395.38429 -16.611207 40.888069 -70.706729 -20.01496 -395.38429 0 1697100 -395.38437 -395.38437 0.0857367 0.13154249 1.244692 -1.1190244 -395.38437 0 1697200 -395.38437 -395.38437 0.63528368 0.079733277 1.0748947 0.75122303 -395.38437 0 1697300 -395.38437 -395.38437 0.18784113 0.26180036 0.35352987 -0.051806826 -395.38437 0 1697400 -395.38437 -395.38437 0.069388087 0.068738949 0.17358292 -0.034157613 -395.38437 0 1697500 -395.38437 -395.38437 0.039012043 0.012084165 0.067255835 0.03769613 -395.38437 0 1697600 -395.38437 -395.38437 0.021178863 0.064624247 0.0075212018 -0.0086088602 -395.38437 0 1697678 -395.38437 -395.38437 0.024655557 0.020325788 0.015886481 0.037754403 -395.38437 0 Loop time of 1.56686 on 1 procs for 695 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.383689111 -395.384365862 -395.384365862 Force two-norm initial, final = 0.362259 5.79079e-05 Force max component initial, final = 0.283637 4.52939e-05 Final line search alpha, max atom move = 1 4.52939e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3267 | 1.3267 | 1.3267 | 0.0 | 84.67 Neigh | 0.06275 | 0.06275 | 0.06275 | 0.0 | 4.00 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 1.71 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.05 Other | | 0.1495 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697678 -395.341 -395.341 190.64503 112.3735 162.30357 297.25803 -395.341 0 1697700 -395.34181 -395.34181 14.672818 16.787134 21.565381 5.6659395 -395.34181 0 1697800 -395.34192 -395.34192 -0.56956766 -4.5224984 2.6926134 0.12118199 -395.34192 0 1697900 -395.34192 -395.34192 -0.074587919 -0.05965204 -0.087270073 -0.076841645 -395.34192 0 1698000 -395.34192 -395.34192 -0.063399108 -0.061754226 -0.089859786 -0.038583312 -395.34192 0 1698100 -395.34192 -395.34192 -2.93974e-05 -0.00017447244 0.00019451222 -0.00010823198 -395.34192 0 1698200 -395.34192 -395.34192 -1.3132066e-05 -1.6281662e-05 -1.7514274e-05 -5.6002622e-06 -395.34192 0 1698300 -395.34192 -395.34192 -2.302494e-06 -2.1411337e-06 -3.1469573e-06 -1.619391e-06 -395.34192 0 1698400 -395.34192 -395.34192 -8.7358966e-08 -9.8759157e-08 -7.5024944e-08 -8.8292797e-08 -395.34192 0 1698500 -395.34192 -395.34192 1.205767e-09 1.4950585e-09 2.1545482e-09 -3.2305722e-11 -395.34192 0 1698547 -395.34192 -395.34192 -1.5653347e-09 6.7781349e-10 -4.1401035e-09 -1.2337142e-09 -395.34192 0 Loop time of 2.08816 on 1 procs for 869 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.340995894 -395.341919686 -395.341919686 Force two-norm initial, final = 0.438009 5.96527e-12 Force max component initial, final = 0.35667 4.96842e-12 Final line search alpha, max atom move = 1 4.96842e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 83.66 Neigh | 0.096898 | 0.096898 | 0.096898 | 0.0 | 4.64 Comm | 0.058186 | 0.058186 | 0.058186 | 0.0 | 2.79 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.05 Other | | 0.1847 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 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 : 1698547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698547 -395.28527 -395.28527 223.65539 141.90871 151.66989 377.38755 -395.28527 0 1698600 -395.28677 -395.28677 5.2217673 5.2706429 5.2652258 5.1294332 -395.28677 0 1698700 -395.28681 -395.28681 0.96722152 0.9320891 1.7786171 0.19095839 -395.28681 0 1698800 -395.28682 -395.28682 0.9883728 0.42196084 0.29556109 2.2475965 -395.28682 0 1698900 -395.28682 -395.28682 7.9815804 7.836117 4.8897473 11.218877 -395.28682 0 1699000 -395.28682 -395.28682 0.0089518186 0.0054226365 0.019933236 0.0014995833 -395.28682 0 1699100 -395.28682 -395.28682 0.0013767584 0.00076371876 0.0018245436 0.0015420127 -395.28682 0 1699200 -395.28682 -395.28682 3.4290619e-07 -8.0017521e-05 7.9092887e-05 1.9533524e-06 -395.28682 0 1699300 -395.28682 -395.28682 1.4857573e-07 -2.4742826e-06 2.5751184e-06 3.4489134e-07 -395.28682 0 1699400 -395.28682 -395.28682 1.3931666e-08 2.614715e-08 3.0679872e-08 -1.5032025e-08 -395.28682 0 1699500 -395.28682 -395.28682 2.5169769e-10 2.5239007e-10 -4.6167686e-10 9.6437987e-10 -395.28682 0 1699516 -395.28682 -395.28682 -1.8944538e-09 -3.9415339e-10 -2.8907289e-09 -2.3984792e-09 -395.28682 0 Loop time of 1.35462 on 1 procs for 969 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 = -395.285266594 -395.286816705 -395.286816705 Force two-norm initial, final = 0.529272 4.60374e-12 Force max component initial, final = 0.452912 3.47028e-12 Final line search alpha, max atom move = 1 3.47028e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 86.65 Neigh | 0.02642 | 0.02642 | 0.02642 | 0.0 | 1.95 Comm | 0.036501 | 0.036501 | 0.036501 | 0.0 | 2.69 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.08 Other | | 0.1165 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23936 ave 23936 max 23936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23936 Ave neighs/atom = 206.345 Neighbor list builds = 48 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 : 1699516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699516 -395.22806 -395.22806 236.17049 160.17988 129.25823 419.07336 -395.22806 0 1699600 -395.23002 -395.23002 -9.9000425 -40.402242 3.3983106 7.3038036 -395.23002 0 1699700 -395.23003 -395.23003 0.089658023 0.087822958 0.08243978 0.09871133 -395.23003 0 1699800 -395.23003 -395.23003 0.017776024 0.020234635 0.016523342 0.016570096 -395.23003 0 1699900 -395.23003 -395.23003 -2.7395823e-06 7.250179e-06 3.0779696e-06 -1.8546895e-05 -395.23003 0 1700000 -395.23003 -395.23003 -1.8903147e-08 -1.5091979e-08 -1.8191388e-08 -2.3426074e-08 -395.23003 0 1700027 -395.23003 -395.23003 -1.6732604e-09 -1.4801751e-09 -2.7047609e-09 -8.3484527e-10 -395.23003 0 Loop time of 0.799524 on 1 procs for 511 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228058408 -395.230030749 -395.230030749 Force two-norm initial, final = 0.574371 1.1513e-11 Force max component initial, final = 0.503077 3.24821e-12 Final line search alpha, max atom move = 1 3.24821e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65436 | 0.65436 | 0.65436 | 0.0 | 81.84 Neigh | 0.056111 | 0.056111 | 0.056111 | 0.0 | 7.02 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 2.80 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.08 Other | | 0.06593 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 Neighbor list builds = 68 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 : 1700027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700027 -395.17585 -395.17585 162.92017 81.113672 100.97806 306.66879 -395.17585 0 1700100 -395.17681 -395.17681 3.8522826 -5.2908057 6.7587995 10.088854 -395.17681 0 1700200 -395.17682 -395.17682 0.80516309 2.0266696 0.049521692 0.33929803 -395.17682 0 1700300 -395.17682 -395.17682 0.091804834 0.10223496 -0.044405468 0.21758502 -395.17682 0 1700400 -395.17682 -395.17682 0.0046183119 -0.11503453 -0.10396842 0.23285789 -395.17682 0 1700500 -395.17682 -395.17682 -0.0001600883 -0.0086053605 0.0040792421 0.0040458535 -395.17682 0 1700600 -395.17682 -395.17682 1.6927526e-05 7.2408732e-05 -1.1333109e-05 -1.0293046e-05 -395.17682 0 1700700 -395.17682 -395.17682 -1.0201949e-08 3.3495013e-08 4.0406946e-08 -1.0450781e-07 -395.17682 0 1700800 -395.17682 -395.17682 -3.6573641e-10 -4.200985e-09 7.9329944e-09 -4.8292186e-09 -395.17682 0 1700900 -395.17682 -395.17682 -1.2082179e-09 -2.0582137e-09 2.3563632e-09 -3.9228031e-09 -395.17682 0 1700957 -395.17682 -395.17682 -5.8815755e-10 2.4154703e-09 1.6098889e-11 -4.1960419e-09 -395.17682 0 Loop time of 1.42093 on 1 procs for 930 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175845635 -395.176823784 -395.176823784 Force two-norm initial, final = 0.408905 6.01032e-12 Force max component initial, final = 0.368252 5.03858e-12 Final line search alpha, max atom move = 1 5.03858e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 85.69 Neigh | 0.037817 | 0.037817 | 0.037817 | 0.0 | 2.66 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 2.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.08 Other | | 0.1283 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700957 -395.12911 -395.12911 111.42284 27.199973 79.48095 227.58759 -395.12911 0 1701000 -395.12956 -395.12956 1.2984793 1.9383998 -0.23324061 2.1902787 -395.12956 0 1701100 -395.12959 -395.12959 0.62934029 0.51432633 1.4204377 -0.046743175 -395.12959 0 1701200 -395.12959 -395.12959 0.53016056 0.69263848 0.16370242 0.73414078 -395.12959 0 1701300 -395.12959 -395.12959 0.50027063 0.54228683 0.94743739 0.011087659 -395.12959 0 1701400 -395.12959 -395.12959 -0.017042482 -0.02601744 0.036853289 -0.061963296 -395.12959 0 1701500 -395.12959 -395.12959 -0.0002192452 -0.0028544741 0.0015891439 0.00060759467 -395.12959 0 1701600 -395.12959 -395.12959 -0.0054887988 -0.0076062287 -0.0055197147 -0.003340453 -395.12959 0 1701700 -395.12959 -395.12959 3.1091562e-08 3.1015606e-05 -2.8262759e-05 -2.659573e-06 -395.12959 0 1701800 -395.12959 -395.12959 8.6919362e-09 8.9675398e-09 8.8109128e-09 8.2973562e-09 -395.12959 0 1701900 -395.12959 -395.12959 -3.2240677e-09 -3.0621731e-09 -2.3525865e-09 -4.2574436e-09 -395.12959 0 1701951 -395.12959 -395.12959 -3.0263161e-09 -7.0253065e-09 3.0037677e-09 -5.0574093e-09 -395.12959 0 Loop time of 1.5213 on 1 procs for 994 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12911308 -395.129592535 -395.129592535 Force two-norm initial, final = 0.296739 1.12594e-11 Force max component initial, final = 0.273348 8.4393e-12 Final line search alpha, max atom move = 1 8.4393e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 84.38 Neigh | 0.038548 | 0.038548 | 0.038548 | 0.0 | 2.53 Comm | 0.038374 | 0.038374 | 0.038374 | 0.0 | 2.52 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0095158 | 0.0095158 | 0.0095158 | 0.0 | 0.63 Other | | 0.151 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 Neighbor list builds = 52 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 : 1701951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701951 -395.09187 -395.09187 83.385909 8.4380336 58.896622 182.82307 -395.09187 0 1702000 -395.09212 -395.09212 2.0132942 6.565621 0.59691077 -1.1226491 -395.09212 0 1702100 -395.09214 -395.09214 -0.27974565 -0.23352959 -0.4816417 -0.12406565 -395.09214 0 1702200 -395.09214 -395.09214 -0.089042187 -0.086602573 -0.14995444 -0.030569544 -395.09214 0 1702300 -395.09214 -395.09214 -0.026328272 -0.025447456 -0.037246931 -0.016290428 -395.09214 0 1702400 -395.09214 -395.09214 -3.16837e-05 -0.00059957562 0.00013347238 0.00037105215 -395.09214 0 1702500 -395.09214 -395.09214 -3.6502229e-07 6.378376e-07 1.6370041e-06 -3.3699086e-06 -395.09214 0 1702550 -395.09214 -395.09214 5.7123799e-07 6.4671503e-07 6.1555496e-07 4.5144398e-07 -395.09214 0 Loop time of 0.840969 on 1 procs for 599 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 = -395.091868572 -395.092137095 -395.092137095 Force two-norm initial, final = 0.233995 1.42623e-09 Force max component initial, final = 0.219616 7.76982e-10 Final line search alpha, max atom move = 1 7.76982e-10 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71353 | 0.71353 | 0.71353 | 0.0 | 84.85 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 2.53 Comm | 0.023629 | 0.023629 | 0.023629 | 0.0 | 2.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.08167 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23921 ave 23921 max 23921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23921 Ave neighs/atom = 206.216 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702550 -395.06763 -395.06763 52.254786 -2.8601886 21.362561 138.26199 -395.06763 0 1702600 -395.06774 -395.06774 -0.53176143 -1.4685053 1.1291916 -1.2559706 -395.06774 0 1702700 -395.06775 -395.06775 -0.153627 -0.14053039 -0.1195417 -0.20080891 -395.06775 0 1702800 -395.06775 -395.06775 0.0023848665 0.049165859 -0.0011579768 -0.040853283 -395.06775 0 1702900 -395.06775 -395.06775 -6.9965545e-05 -0.0020352235 0.004101218 -0.0022758911 -395.06775 0 1702919 -395.06775 -395.06775 -9.1754452e-06 0.00016049533 -0.00013345724 -5.4564417e-05 -395.06775 0 Loop time of 0.518203 on 1 procs for 369 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067628329 -395.067749633 -395.067749633 Force two-norm initial, final = 0.169332 1.60696e-06 Force max component initial, final = 0.166107 3.94473e-07 Final line search alpha, max atom move = 1 3.94473e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43917 | 0.43917 | 0.43917 | 0.0 | 84.75 Neigh | 0.019972 | 0.019972 | 0.019972 | 0.0 | 3.85 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 2.86 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.08 Other | | 0.04377 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23913 ave 23913 max 23913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23913 Ave neighs/atom = 206.147 Neighbor list builds = 30 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 : 1702919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702919 -395.05811 -395.05811 17.01087 -14.093115 -20.975671 86.101395 -395.05811 0 1703000 -395.05816 -395.05816 -0.1222847 -0.27576685 0.45220944 -0.5432967 -395.05816 0 1703100 -395.05816 -395.05816 0.37231711 0.078217753 0.42214711 0.61658648 -395.05816 0 1703200 -395.05816 -395.05816 -0.0030583162 -0.10270822 0.12272937 -0.029196094 -395.05816 0 1703300 -395.05816 -395.05816 -0.2936321 -0.23803353 -0.35846648 -0.2843963 -395.05816 0 1703400 -395.05816 -395.05816 -7.2433274e-05 0.0018489807 0.0012564552 -0.0033227358 -395.05816 0 1703500 -395.05816 -395.05816 -1.5566837e-06 1.2409048e-06 -2.3633489e-06 -3.547607e-06 -395.05816 0 1703600 -395.05816 -395.05816 -4.9788646e-08 -3.7440721e-08 -6.9536756e-08 -4.2388463e-08 -395.05816 0 1703700 -395.05816 -395.05816 -4.2790037e-09 -4.8001736e-09 -6.6559937e-09 -1.3808437e-09 -395.05816 0 1703800 -395.05816 -395.05816 -1.9778881e-08 -2.2015852e-08 -2.2639626e-08 -1.4681163e-08 -395.05816 0 1703862 -395.05816 -395.05816 -5.3456333e-09 -9.7273151e-09 -8.9955373e-09 2.6859526e-09 -395.05816 0 Loop time of 1.31165 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.058114213 -395.058159333 -395.058159333 Force two-norm initial, final = 0.108729 1.6581e-11 Force max component initial, final = 0.10345 1.1688e-11 Final line search alpha, max atom move = 1 1.1688e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1407 | 1.1407 | 1.1407 | 0.0 | 86.97 Neigh | 0.016194 | 0.016194 | 0.016194 | 0.0 | 1.23 Comm | 0.036106 | 0.036106 | 0.036106 | 0.0 | 2.75 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.10 Other | | 0.1171 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 27 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703862 -395.063 -395.063 -18.015233 -29.247458 -48.608991 23.81075 -395.063 0 1703900 -395.06307 -395.06307 0.011489204 1.9065213 -1.3530918 -0.51896182 -395.06307 0 1704000 -395.06307 -395.06307 0.075935062 0.14221636 0.074810375 0.010778454 -395.06307 0 1704100 -395.06307 -395.06307 0.23807494 0.037592398 0.23757841 0.43905401 -395.06307 0 1704200 -395.06307 -395.06307 0.035597323 -0.015904507 0.020485941 0.10221054 -395.06307 0 1704300 -395.06307 -395.06307 0.0032054804 0.00064512096 0.0011892058 0.0077821144 -395.06307 0 1704400 -395.06307 -395.06307 -0.00012061402 -0.00015785714 -0.0001035765 -0.00010040844 -395.06307 0 1704500 -395.06307 -395.06307 1.3073951e-06 1.6863642e-07 3.7648759e-06 -1.1327082e-08 -395.06307 0 1704600 -395.06307 -395.06307 -3.656161e-07 -4.5827881e-07 -4.5311811e-07 -1.8545137e-07 -395.06307 0 1704700 -395.06307 -395.06307 -2.76239e-10 7.0453129e-10 4.3517028e-09 -5.884951e-09 -395.06307 0 1704739 -395.06307 -395.06307 7.9770931e-10 -2.1497741e-09 -1.0779937e-09 5.6208958e-09 -395.06307 0 Loop time of 1.32051 on 1 procs for 877 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063003352 -395.0630721 -395.0630721 Force two-norm initial, final = 0.0792052 8.27856e-12 Force max component initial, final = 0.0584047 6.75301e-12 Final line search alpha, max atom move = 1 6.75301e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 87.59 Neigh | 0.0063682 | 0.0063682 | 0.0063682 | 0.0 | 0.48 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 2.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.08 Other | | 0.1229 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23937 ave 23937 max 23937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23937 Ave neighs/atom = 206.353 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 : 1704739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704739 -395.08012 -395.08012 -67.685224 -66.713034 -73.004744 -63.337893 -395.08012 0 1704800 -395.08038 -395.08038 6.7087235 10.251627 3.5401998 6.3343437 -395.08038 0 1704900 -395.08039 -395.08039 -0.45609316 -0.18631627 -1.6218372 0.43987395 -395.08039 0 1705000 -395.08039 -395.08039 -0.20027154 -0.41547484 -0.21627059 0.030930803 -395.08039 0 1705100 -395.08039 -395.08039 -0.98019833 -0.66687563 -1.0245384 -1.249181 -395.08039 0 1705200 -395.08039 -395.08039 0.001912111 -0.0045381477 0.027074285 -0.016799804 -395.08039 0 1705300 -395.08039 -395.08039 3.437412e-06 -1.8758332e-05 0.00010891185 -7.984128e-05 -395.08039 0 1705400 -395.08039 -395.08039 8.1101994e-06 4.2618524e-05 -3.6663299e-06 -1.4621596e-05 -395.08039 0 1705421 -395.08039 -395.08039 -1.8365762e-06 8.8146105e-07 -1.081348e-05 4.4222904e-06 -395.08039 0 Loop time of 0.936579 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.08012216 -395.080389552 -395.080389552 Force two-norm initial, final = 0.150013 1.40998e-08 Force max component initial, final = 0.0877138 1.29908e-08 Final line search alpha, max atom move = 1 1.29908e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81163 | 0.81163 | 0.81163 | 0.0 | 86.66 Neigh | 0.015364 | 0.015364 | 0.015364 | 0.0 | 1.64 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 2.73 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.08305 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 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 : 1705421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705421 -395.10638 -395.10638 -145.18116 -138.04701 -107.83444 -189.66202 -395.10638 0 1705500 -395.1073 -395.1073 -3.3853951 -11.736005 4.0030098 -2.4231898 -395.1073 0 1705600 -395.10732 -395.10732 0.63176863 0.7281084 0.71323495 0.45396254 -395.10732 0 1705700 -395.10732 -395.10732 0.13733541 0.16834944 0.16651221 0.077144569 -395.10732 0 1705800 -395.10732 -395.10732 -0.01285261 0.07543305 0.04140221 -0.15539309 -395.10732 0 1705900 -395.10732 -395.10732 -1.2866632e-05 0.00029862476 0.00045813829 -0.00079536294 -395.10732 0 1706000 -395.10732 -395.10732 -1.0819741e-06 -1.3331476e-06 -1.0171455e-06 -8.956293e-07 -395.10732 0 1706100 -395.10732 -395.10732 -3.0071313e-08 4.2019923e-07 -1.3488157e-07 -3.755316e-07 -395.10732 0 1706200 -395.10732 -395.10732 -3.7916156e-09 -1.8503784e-09 -5.2791825e-09 -4.2452858e-09 -395.10732 0 1706277 -395.10732 -395.10732 -2.5331915e-09 -3.9927952e-09 -1.358025e-09 -2.2487543e-09 -395.10732 0 Loop time of 1.20656 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106376173 -395.1073205 -395.1073205 Force two-norm initial, final = 0.321838 5.82589e-12 Force max component initial, final = 0.227849 4.79614e-12 Final line search alpha, max atom move = 1 4.79614e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 85.44 Neigh | 0.035608 | 0.035608 | 0.035608 | 0.0 | 2.95 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 2.79 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.09 Other | | 0.1051 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 58 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 : 1706277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706277 -395.14028 -395.14028 -220.86835 -200.40549 -145.9426 -316.25696 -395.14028 0 1706300 -395.14196 -395.14196 -5.281934 -10.846767 -5.5631016 0.56406704 -395.14196 0 1706400 -395.14216 -395.14216 -0.61613683 -1.8476813 -0.24771471 0.2469855 -395.14216 0 1706500 -395.14216 -395.14216 0.36350213 0.667306 0.24833635 0.17486405 -395.14216 0 1706600 -395.14216 -395.14216 -0.00035215259 0.0070294642 0.0021989695 -0.010284891 -395.14216 0 1706700 -395.14216 -395.14216 7.1230725e-07 -1.1629952e-06 4.0050587e-06 -7.0514171e-07 -395.14216 0 1706800 -395.14216 -395.14216 -1.2742816e-10 6.9250484e-10 -4.4145868e-10 -6.3333062e-10 -395.14216 0 1706900 -395.14216 -395.14216 1.2279591e-09 1.4337218e-09 -1.4953784e-09 3.7455339e-09 -395.14216 0 1706945 -395.14216 -395.14216 -1.2404936e-10 -7.5507674e-11 -6.7788907e-11 -2.288515e-10 -395.14216 0 Loop time of 1.00821 on 1 procs for 668 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.140277719 -395.14216114 -395.14216114 Force two-norm initial, final = 0.497641 1.16682e-12 Force max component initial, final = 0.379837 3.76411e-13 Final line search alpha, max atom move = 1 3.76411e-13 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84533 | 0.84533 | 0.84533 | 0.0 | 83.84 Neigh | 0.049268 | 0.049268 | 0.049268 | 0.0 | 4.89 Comm | 0.027322 | 0.027322 | 0.027322 | 0.0 | 2.71 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.09 Other | | 0.08523 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706945 -395.17627 -395.17627 -194.20702 -140.98437 -171.43462 -270.20208 -395.17627 0 1707000 -395.17738 -395.17738 -20.286906 -20.401119 -13.441707 -27.017892 -395.17738 0 1707100 -395.17742 -395.17742 1.1697826 0.63607932 0.89997558 1.9732928 -395.17742 0 1707200 -395.17742 -395.17742 -0.093381751 -0.18908401 -0.14843344 0.057372197 -395.17742 0 1707300 -395.17742 -395.17742 5.9239117e-05 0.00010830058 5.6155145e-05 1.3261624e-05 -395.17742 0 1707400 -395.17742 -395.17742 5.5840569e-06 4.8131668e-06 6.1255149e-06 5.8134889e-06 -395.17742 0 1707496 -395.17742 -395.17742 7.7892992e-09 3.544615e-08 -6.8713017e-09 -5.2069509e-09 -395.17742 0 Loop time of 0.790263 on 1 procs for 551 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176266441 -395.177420713 -395.177420713 Force two-norm initial, final = 0.431639 4.40463e-11 Force max component initial, final = 0.324411 4.25475e-11 Final line search alpha, max atom move = 1 4.25475e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67385 | 0.67385 | 0.67385 | 0.0 | 85.27 Neigh | 0.025433 | 0.025433 | 0.025433 | 0.0 | 3.22 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 2.78 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.06824 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 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 : 1707496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707496 -395.20233 -395.20233 -155.95783 -78.383872 -179.05787 -210.43174 -395.20233 0 1707500 -395.20264 -395.20264 -283.4542 -377.27905 -145.72839 -327.35516 -395.20264 0 1707600 -395.20298 -395.20298 0.16976072 -1.408571 2.2811783 -0.36332519 -395.20298 0 1707700 -395.203 -395.203 0.13804941 0.14500767 0.12970582 0.13943474 -395.203 0 1707800 -395.203 -395.203 0.058333958 0.068624384 0.039065476 0.067312016 -395.203 0 1707900 -395.203 -395.203 -0.0032725048 -0.0049859118 -0.0014919656 -0.0033396369 -395.203 0 1708000 -395.203 -395.203 -0.0020080659 0.0069114436 -0.0062283739 -0.0067072672 -395.203 0 1708100 -395.203 -395.203 -0.0021442502 -0.002538899 -0.0018057411 -0.0020881107 -395.203 0 1708200 -395.203 -395.203 0.00073922016 0.0075801119 -0.016948786 0.011586334 -395.203 0 1708248 -395.203 -395.203 0.000635048 0.00084225933 0.00029255762 0.00077032704 -395.203 0 Loop time of 1.19618 on 1 procs for 752 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.202327971 -395.202995788 -395.202995788 Force two-norm initial, final = 0.352976 1.44072e-06 Force max component initial, final = 0.252581 1.0107e-06 Final line search alpha, max atom move = 1 1.0107e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 85.14 Neigh | 0.034798 | 0.034798 | 0.034798 | 0.0 | 2.91 Comm | 0.030372 | 0.030372 | 0.030372 | 0.0 | 2.54 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.08 Other | | 0.1115 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1708248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708248 -395.21418 -395.21418 -105.26581 6.2036696 -160.32245 -161.67865 -395.21418 0 1708300 -395.21458 -395.21458 -11.04471 -0.38443304 -28.319703 -4.429995 -395.21458 0 1708400 -395.2146 -395.2146 0.16413796 0.26215192 0.094879948 0.13538203 -395.2146 0 1708500 -395.2146 -395.2146 0.3346333 0.30870647 0.38389418 0.31129926 -395.2146 0 1708600 -395.2146 -395.2146 0.025341055 0.020375395 0.031022455 0.024625314 -395.2146 0 1708700 -395.2146 -395.2146 -3.6013831e-08 -2.5704129e-06 6.0780212e-07 1.8545693e-06 -395.2146 0 1708800 -395.2146 -395.2146 -2.3157789e-08 -3.6482446e-09 -3.5419724e-08 -3.0405398e-08 -395.2146 0 1708900 -395.2146 -395.2146 -3.727777e-10 -2.5854012e-10 3.2675708e-11 -8.9246868e-10 -395.2146 0 1708933 -395.2146 -395.2146 8.0490166e-10 4.3428134e-09 -2.8285149e-09 9.0040644e-10 -395.2146 0 Loop time of 0.987675 on 1 procs for 685 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214179649 -395.214601794 -395.214601794 Force two-norm initial, final = 0.279336 6.38084e-12 Force max component initial, final = 0.194021 5.21007e-12 Final line search alpha, max atom move = 1 5.21007e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83694 | 0.83694 | 0.83694 | 0.0 | 84.74 Neigh | 0.039073 | 0.039073 | 0.039073 | 0.0 | 3.96 Comm | 0.026894 | 0.026894 | 0.026894 | 0.0 | 2.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.08 Other | | 0.08378 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23974 ave 23974 max 23974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23974 Ave neighs/atom = 206.672 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 : 1708933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708933 -395.21131 -395.21131 -7.8773375 153.29515 -122.22307 -54.7041 -395.21131 0 1709000 -395.21143 -395.21143 0.45418855 2.9272739 1.6111019 -3.1758102 -395.21143 0 1709100 -395.21143 -395.21143 -0.098047866 -0.59381271 0.13441895 0.16525016 -395.21143 0 1709200 -395.21143 -395.21143 -0.06576816 0.007328348 -0.20950204 0.0048692156 -395.21143 0 1709300 -395.21143 -395.21143 -0.34115443 -0.028828127 -0.51934724 -0.47528792 -395.21143 0 1709400 -395.21143 -395.21143 0.00024972175 0.00053326587 0.00014948855 6.641083e-05 -395.21143 0 1709500 -395.21143 -395.21143 -5.8810565e-07 -3.9836101e-07 -1.0185796e-06 -3.4737628e-07 -395.21143 0 1709600 -395.21143 -395.21143 -2.0252511e-10 6.4360142e-10 8.6710345e-10 -2.1182802e-09 -395.21143 0 1709651 -395.21143 -395.21143 -9.9720758e-10 -9.4415418e-10 -9.4870377e-10 -1.0987648e-09 -395.21143 0 Loop time of 1.27328 on 1 procs for 718 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.211313194 -395.21142792 -395.21142792 Force two-norm initial, final = 0.2454 2.64192e-12 Force max component initial, final = 0.183932 1.31844e-12 Final line search alpha, max atom move = 1 1.31844e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 88.23 Neigh | 0.018202 | 0.018202 | 0.018202 | 0.0 | 1.43 Comm | 0.0408 | 0.0408 | 0.0408 | 0.0 | 3.20 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.08981 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 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 : 1709651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709651 -395.19238 -395.19238 118.60536 313.08596 -81.123734 123.85386 -395.19238 0 1709700 -395.19276 -395.19276 1.720885 7.7342956 -0.35913029 -2.2125102 -395.19276 0 1709800 -395.19277 -395.19277 0.13701938 0.11329221 0.10304077 0.19472517 -395.19277 0 1709900 -395.19277 -395.19277 -0.46140467 -0.47674647 -0.18081947 -0.72664806 -395.19277 0 1710000 -395.19277 -395.19277 -0.1654775 -0.23205903 -0.38564813 0.12127466 -395.19277 0 1710100 -395.19277 -395.19277 -0.16323079 -0.45878891 -0.33766713 0.30676368 -395.19277 0 1710200 -395.19277 -395.19277 -0.005713697 -0.0074987418 -0.0036153069 -0.0060270424 -395.19277 0 1710300 -395.19277 -395.19277 -0.00099436492 -0.00075006425 -0.00038365303 -0.0018493775 -395.19277 0 1710342 -395.19277 -395.19277 -0.00083636364 -0.00052508803 3.7585715e-06 -0.0019877614 -395.19277 0 Loop time of 1.41418 on 1 procs for 691 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192381647 -395.192772744 -395.192772744 Force two-norm initial, final = 0.418351 3.8612e-06 Force max component initial, final = 0.37565 2.38524e-06 Final line search alpha, max atom move = 1 2.38524e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 83.96 Neigh | 0.082186 | 0.082186 | 0.082186 | 0.0 | 5.81 Comm | 0.040242 | 0.040242 | 0.040242 | 0.0 | 2.85 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.05 Other | | 0.1034 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710342 -395.15902 -395.15902 212.70868 368.73763 -32.996441 302.38485 -395.15902 0 1710400 -395.16069 -395.16069 -4.2429379 -4.4173001 -2.249264 -6.0622496 -395.16069 0 1710500 -395.16077 -395.16077 -2.711598 -2.1271374 -2.8897092 -3.1179474 -395.16077 0 1710600 -395.16077 -395.16077 0.060684121 -0.9778004 0.49528117 0.66457159 -395.16077 0 1710700 -395.16077 -395.16077 0.11530698 1.572843 -1.6653454 0.43842334 -395.16077 0 1710800 -395.16077 -395.16077 -0.0044815091 -0.0062587489 0.001425739 -0.0086115173 -395.16077 0 1710864 -395.16077 -395.16077 0.0019422596 -1.1257841e-05 -0.0002159981 0.0060540347 -395.16077 0 Loop time of 0.800356 on 1 procs for 522 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159019838 -395.160773748 -395.160773748 Force two-norm initial, final = 0.58435 1.47398e-05 Force max component initial, final = 0.442502 7.26586e-06 Final line search alpha, max atom move = 1 7.26586e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68762 | 0.68762 | 0.68762 | 0.0 | 85.91 Neigh | 0.038347 | 0.038347 | 0.038347 | 0.0 | 4.79 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 2.42 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.05436 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 1710864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710864 -395.11756 -395.11756 251.93292 348.50443 11.655971 395.63835 -395.11756 0 1710900 -395.12024 -395.12024 -22.679799 -25.553835 -18.358756 -24.126805 -395.12024 0 1711000 -395.12043 -395.12043 2.6355788 2.4323013 2.7434565 2.7309785 -395.12043 0 1711100 -395.12043 -395.12043 -0.23194444 0.21405911 -0.80182641 -0.10806601 -395.12043 0 1711200 -395.12043 -395.12043 -0.060623548 -0.12745508 -0.086427603 0.032012035 -395.12043 0 1711300 -395.12043 -395.12043 0.025553933 0.025751775 0.048568774 0.0023412512 -395.12043 0 1711395 -395.12043 -395.12043 -0.0079583494 -0.035787048 -0.047938296 0.059850296 -395.12043 0 Loop time of 0.750226 on 1 procs for 531 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117562451 -395.120430386 -395.120430386 Force two-norm initial, final = 0.650224 0.000109331 Force max component initial, final = 0.474953 7.18547e-05 Final line search alpha, max atom move = 1 7.18547e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 83.39 Neigh | 0.044578 | 0.044578 | 0.044578 | 0.0 | 5.94 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 2.78 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.08 Other | | 0.05852 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 84 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 : 1711395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711395 -395.07063 -395.07063 197.64776 210.65695 22.894978 359.39137 -395.07063 0 1711400 -395.07208 -395.07208 156.05292 168.93588 -254.27728 553.50016 -395.07208 0 1711500 -395.07309 -395.07309 1.2605308 -8.9692605 11.794912 0.95594057 -395.07309 0 1711600 -395.07309 -395.07309 -0.39412707 -0.56051508 0.32548078 -0.9473469 -395.07309 0 1711700 -395.07309 -395.07309 -1.6387103 -0.98572417 -1.4878866 -2.44252 -395.07309 0 1711800 -395.07309 -395.07309 -0.023351874 -1.0516397 0.4835016 0.4980825 -395.07309 0 1711900 -395.07309 -395.07309 -0.099101972 0.047686201 -0.25419465 -0.090797469 -395.07309 0 1712000 -395.07309 -395.07309 -0.02261716 0.0036070717 0.26294154 -0.3344001 -395.07309 0 1712100 -395.07309 -395.07309 -0.0060083787 -0.0046899036 -0.0084915621 -0.0048436702 -395.07309 0 1712200 -395.07309 -395.07309 -0.0019359371 -0.0036769997 -0.0032182252 0.0010874136 -395.07309 0 1712221 -395.07309 -395.07309 0.0032266493 0.00052117591 0.0078294235 0.0013293486 -395.07309 0 Loop time of 1.97829 on 1 procs for 826 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07063336 -395.073093485 -395.073093485 Force two-norm initial, final = 0.520962 9.77299e-06 Force max component initial, final = 0.431624 9.40709e-06 Final line search alpha, max atom move = 1 9.40709e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6821 | 1.6821 | 1.6821 | 0.0 | 85.03 Neigh | 0.03604 | 0.03604 | 0.03604 | 0.0 | 1.82 Comm | 0.043532 | 0.043532 | 0.043532 | 0.0 | 2.20 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.2154 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712221 -395.01674 -395.01674 105.9284 -17.916277 31.85085 303.85061 -395.01674 0 1712300 -395.01879 -395.01879 -17.95122 -8.5242628 -25.057517 -20.271879 -395.01879 0 1712400 -395.01881 -395.01881 -1.0750759 -1.0071248 -1.7933116 -0.42479119 -395.01881 0 1712500 -395.01881 -395.01881 -0.74951233 -0.99461366 -0.91873083 -0.3351925 -395.01881 0 1712600 -395.01881 -395.01881 -0.30529812 -0.084560826 -0.14150546 -0.68982807 -395.01881 0 1712700 -395.01881 -395.01881 -0.43951918 -0.32747375 -0.57577823 -0.41530556 -395.01881 0 1712800 -395.01881 -395.01881 -0.08744622 -0.065235123 -0.047205233 -0.1498983 -395.01881 0 1712900 -395.01881 -395.01881 -0.065642468 -0.063337689 -0.19743269 0.063842975 -395.01881 0 1713000 -395.01881 -395.01881 -1.6042106e-05 -0.063024788 -0.062622958 0.12559962 -395.01881 0 1713100 -395.01881 -395.01881 0.00010426214 0.0001208668 0.00013196517 5.995444e-05 -395.01881 0 Loop time of 1.59514 on 1 procs for 879 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016738025 -395.018814465 -395.018814465 Force two-norm initial, final = 0.390793 2.55612e-07 Force max component initial, final = 0.365045 1.58571e-07 Final line search alpha, max atom move = 1 1.58571e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 84.03 Neigh | 0.053341 | 0.053341 | 0.053341 | 0.0 | 3.34 Comm | 0.055862 | 0.055862 | 0.055862 | 0.0 | 3.50 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.1444 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23928 ave 23928 max 23928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23928 Ave neighs/atom = 206.276 Neighbor list builds = 68 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 : 1713100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713100 -394.95757 -394.95757 50.858856 -204.38824 50.394871 306.56994 -394.95757 0 1713200 -394.96013 -394.96013 -2.1795687 0.14719045 -6.5520395 -0.13385708 -394.96013 0 1713300 -394.96016 -394.96016 0.0021709178 -0.55881097 0.82286766 -0.25754393 -394.96016 0 1713400 -394.96016 -394.96016 1.3195028 2.1284829 0.97698676 0.85303888 -394.96016 0 1713500 -394.96016 -394.96016 -0.0070811078 -0.027406612 -0.022071838 0.028235127 -394.96016 0 1713600 -394.96016 -394.96016 -0.15146683 -0.14042209 -0.14494099 -0.1690374 -394.96016 0 1713700 -394.96016 -394.96016 0.10073924 0.073705912 0.15951692 0.068994887 -394.96016 0 1713800 -394.96016 -394.96016 -0.011551829 -0.086084847 0.0026754426 0.048753918 -394.96016 0 1713900 -394.96016 -394.96016 0.00016565566 0.0013089571 -0.00067009159 -0.00014189849 -394.96016 0 1714000 -394.96016 -394.96016 1.1388754e-07 -1.3999446e-07 4.6657904e-07 1.5078044e-08 -394.96016 0 1714100 -394.96016 -394.96016 -2.2454042e-09 -6.722839e-09 -2.9159718e-09 2.9025982e-09 -394.96016 0 1714145 -394.96016 -394.96016 4.3597447e-09 1.6414887e-08 -8.1236562e-10 -2.523287e-09 -394.96016 0 Loop time of 1.48683 on 1 procs for 1045 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957573334 -394.960162547 -394.960162547 Force two-norm initial, final = 0.468845 2.1771e-11 Force max component initial, final = 0.368396 1.97373e-11 Final line search alpha, max atom move = 1 1.97373e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 86.75 Neigh | 0.040953 | 0.040953 | 0.040953 | 0.0 | 2.75 Comm | 0.034165 | 0.034165 | 0.034165 | 0.0 | 2.30 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.07 Other | | 0.1207 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714145 -394.89934 -394.89934 66.027809 -204.46691 62.967802 339.58254 -394.89934 0 1714200 -394.9024 -394.9024 6.6952065 5.9411549 8.9270565 5.2174081 -394.9024 0 1714300 -394.90253 -394.90253 3.7940436 8.9703093 -0.34014885 2.7519703 -394.90253 0 1714400 -394.90253 -394.90253 -0.50216464 0.98956451 -2.9946695 0.4986111 -394.90253 0 1714500 -394.90253 -394.90253 -0.11550379 -0.13376203 -0.066386736 -0.14636261 -394.90253 0 1714600 -394.90253 -394.90253 -0.0014023528 -0.0057970213 0.012327852 -0.010737889 -394.90253 0 1714700 -394.90253 -394.90253 -0.00041897991 0.00023437144 -0.00028762487 -0.0012036863 -394.90253 0 1714800 -394.90253 -394.90253 -4.7274196e-07 -7.0236838e-06 -2.4846417e-06 8.0900996e-06 -394.90253 0 1714900 -394.90253 -394.90253 -1.4748561e-08 4.4383674e-08 -1.3730826e-08 -7.4898531e-08 -394.90253 0 1714964 -394.90253 -394.90253 1.6822614e-11 7.5516195e-11 1.674717e-10 -1.9252005e-10 -394.90253 0 Loop time of 1.06981 on 1 procs for 819 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899337521 -394.902533849 -394.902533849 Force two-norm initial, final = 0.507703 1.34574e-12 Force max component initial, final = 0.408146 3.41775e-13 Final line search alpha, max atom move = 1 3.41775e-13 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91474 | 0.91474 | 0.91474 | 0.0 | 85.51 Neigh | 0.03975 | 0.03975 | 0.03975 | 0.0 | 3.72 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 2.48 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.08 Other | | 0.08779 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 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 : 1714964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714964 -394.84682 -394.84682 87.462857 -108.01589 52.399942 318.00452 -394.84682 0 1715000 -394.84945 -394.84945 -7.9618244 2.9608597 -20.990242 -5.8560909 -394.84945 0 1715100 -394.84957 -394.84957 -1.2676268 -1.1571235 -1.6572965 -0.9884604 -394.84957 0 1715200 -394.84959 -394.84959 0.21026141 0.91603728 -0.06012844 -0.22512462 -394.84959 0 1715300 -394.84959 -394.84959 0.047421132 -0.002304245 0.09102239 0.053545252 -394.84959 0 1715400 -394.84959 -394.84959 0.00050073266 -0.00024064567 0.0019649069 -0.00022206329 -394.84959 0 1715500 -394.84959 -394.84959 -0.00013527429 2.919718e-05 0.00053027012 -0.00096529018 -394.84959 0 1715600 -394.84959 -394.84959 -2.7725829e-06 -3.3755946e-06 -1.8394691e-06 -3.102685e-06 -394.84959 0 1715700 -394.84959 -394.84959 -6.5766839e-08 2.8964869e-08 -1.2820342e-07 -9.806197e-08 -394.84959 0 1715765 -394.84959 -394.84959 2.1137011e-08 9.2169192e-09 2.2710406e-08 3.1483707e-08 -394.84959 0 Loop time of 0.974139 on 1 procs for 801 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 = -394.846822599 -394.84959485 -394.84959485 Force two-norm initial, final = 0.435847 4.92438e-11 Force max component initial, final = 0.382301 3.78452e-11 Final line search alpha, max atom move = 1 3.78452e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8267 | 0.8267 | 0.8267 | 0.0 | 84.86 Neigh | 0.043603 | 0.043603 | 0.043603 | 0.0 | 4.48 Comm | 0.026928 | 0.026928 | 0.026928 | 0.0 | 2.76 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.07598 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715765 -394.80041 -394.80041 108.26663 -40.347316 42.66068 322.48653 -394.80041 0 1715800 -394.80289 -394.80289 -14.317138 -9.7709958 -15.650839 -17.52958 -394.80289 0 1715900 -394.80303 -394.80303 -6.0305158 -7.6396833 -0.64181843 -9.8100456 -394.80303 0 1716000 -394.80303 -394.80303 -0.13161709 -0.01943392 -0.42938924 0.053971902 -394.80303 0 1716100 -394.80303 -394.80303 -0.028993642 -0.15867703 0.071068507 0.00062759944 -394.80303 0 1716200 -394.80303 -394.80303 0.034015857 0.040504375 -0.03799192 0.099535117 -394.80303 0 1716300 -394.80303 -394.80303 0.13669882 0.06804942 0.2213076 0.12073943 -394.80303 0 1716400 -394.80303 -394.80303 0.023058836 0.061000475 -0.0063541352 0.014530167 -394.80303 0 1716500 -394.80303 -394.80303 -0.0047153371 -0.0031290504 -0.0054416949 -0.0055752662 -394.80303 0 1716600 -394.80303 -394.80303 -7.7818773e-05 -0.0017657466 0.0016667016 -0.00013441129 -394.80303 0 1716700 -394.80303 -394.80303 3.4563234e-05 2.2673519e-05 4.0823456e-05 4.0192729e-05 -394.80303 0 1716800 -394.80303 -394.80303 4.5955488e-09 7.6884538e-08 9.8880152e-08 -1.6197804e-07 -394.80303 0 1716900 -394.80303 -394.80303 7.5452697e-08 7.1460335e-08 6.2420521e-08 9.2477234e-08 -394.80303 0 1716940 -394.80303 -394.80303 1.3814922e-09 5.1497481e-10 1.678947e-09 1.9505547e-09 -394.80303 0 Loop time of 1.95644 on 1 procs for 1175 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800411638 -394.803032265 -394.803032265 Force two-norm initial, final = 0.420698 3.56499e-12 Force max component initial, final = 0.387784 2.34537e-12 Final line search alpha, max atom move = 1 2.34537e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 85.15 Neigh | 0.046512 | 0.046512 | 0.046512 | 0.0 | 2.38 Comm | 0.037967 | 0.037967 | 0.037967 | 0.0 | 1.94 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.06 Other | | 0.2044 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 75 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 : 1716940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716940 -394.76144 -394.76144 125.56395 3.8113035 31.637202 341.24334 -394.76144 0 1717000 -394.76388 -394.76388 -21.128761 -29.037726 -21.753933 -12.594624 -394.76388 0 1717100 -394.76396 -394.76396 -2.9989577 -5.8384731 -0.94541675 -2.2129831 -394.76396 0 1717200 -394.76396 -394.76396 -0.5079368 -0.85346904 -0.077270181 -0.59307119 -394.76396 0 1717300 -394.76396 -394.76396 -0.056116963 0.78781853 -1.3104106 0.35424123 -394.76396 0 1717400 -394.76396 -394.76396 -0.0019933612 -0.006852012 -0.031519473 0.032391402 -394.76396 0 1717500 -394.76396 -394.76396 0.00024705528 -0.0024831823 0.0014719712 0.0017523769 -394.76396 0 1717595 -394.76396 -394.76396 -4.5723698e-07 6.5910598e-06 2.4782361e-06 -1.0441007e-05 -394.76396 0 Loop time of 1.47947 on 1 procs for 655 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.761440003 -394.763963385 -394.763963385 Force two-norm initial, final = 0.435704 2.9163e-08 Force max component initial, final = 0.410448 1.25579e-08 Final line search alpha, max atom move = 1 1.25579e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 82.36 Neigh | 0.087224 | 0.087224 | 0.087224 | 0.0 | 5.90 Comm | 0.034945 | 0.034945 | 0.034945 | 0.0 | 2.36 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.138 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 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 : 1717595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717595 -394.73083 -394.73083 134.66799 32.610196 17.052234 354.34155 -394.73083 0 1717600 -394.7318 -394.7318 105.06961 -164.00093 -204.17658 683.38634 -394.7318 0 1717700 -394.73308 -394.73308 -2.0567107 1.3023372 -4.1039304 -3.3685388 -394.73308 0 1717800 -394.7331 -394.7331 -0.48805533 0.12148696 -0.25823602 -1.3274169 -394.7331 0 1717900 -394.7331 -394.7331 -0.99642541 -1.1904945 -0.46184622 -1.3369355 -394.7331 0 1718000 -394.7331 -394.7331 -0.44980628 -0.13135742 -0.37978883 -0.83827258 -394.7331 0 1718100 -394.7331 -394.7331 0.0010815041 -0.0022787334 0.0037692317 0.001754014 -394.7331 0 1718153 -394.7331 -394.7331 -0.00012773808 -6.0009773e-05 0.00046231728 -0.00078552173 -394.7331 0 Loop time of 0.891628 on 1 procs for 558 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730825731 -394.733097296 -394.733097296 Force two-norm initial, final = 0.447635 1.63986e-06 Force max component initial, final = 0.426324 9.45049e-07 Final line search alpha, max atom move = 1 9.45049e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7462 | 0.7462 | 0.7462 | 0.0 | 83.69 Neigh | 0.04689 | 0.04689 | 0.04689 | 0.0 | 5.26 Comm | 0.032887 | 0.032887 | 0.032887 | 0.0 | 3.69 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.07 Other | | 0.06487 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 88 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 : 1718153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718153 -394.70877 -394.70877 129.33035 47.814855 -0.25868172 340.43488 -394.70877 0 1718200 -394.71046 -394.71046 25.489197 29.381674 54.382545 -7.2966263 -394.71046 0 1718300 -394.71054 -394.71054 0.013702749 -2.0701997 0.93132963 1.1799783 -394.71054 0 1718400 -394.71054 -394.71054 -0.20607146 -0.55486372 0.079572207 -0.14292287 -394.71054 0 1718500 -394.71054 -394.71054 -0.034961047 -0.079648803 0.018570415 -0.043804753 -394.71054 0 1718600 -394.71054 -394.71054 0.00017797769 0.00010952613 0.00011459515 0.00030981178 -394.71054 0 1718700 -394.71054 -394.71054 -2.2561189e-06 2.0707927e-05 6.5171829e-06 -3.3993466e-05 -394.71054 0 1718800 -394.71054 -394.71054 -1.6783122e-07 8.1088172e-08 -1.6958297e-07 -4.1499886e-07 -394.71054 0 1718900 -394.71054 -394.71054 -1.9282559e-10 2.1194503e-09 2.5850011e-09 -5.2829282e-09 -394.71054 0 1718948 -394.71054 -394.71054 2.3667114e-09 7.4008599e-10 1.0456571e-09 5.314391e-09 -394.71054 0 Loop time of 1.87624 on 1 procs for 795 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708772225 -394.710540482 -394.710540482 Force two-norm initial, final = 0.427946 6.78843e-12 Force max component initial, final = 0.409711 6.39544e-12 Final line search alpha, max atom move = 1 6.39544e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6034 | 1.6034 | 1.6034 | 0.0 | 85.46 Neigh | 0.059542 | 0.059542 | 0.059542 | 0.0 | 3.17 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 1.38 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.04 Other | | 0.1864 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 62 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 : 1718948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718948 -394.69439 -394.69439 111.28149 57.863491 -14.452284 290.43325 -394.69439 0 1719000 -394.69547 -394.69547 -1.33495 -0.19375534 -3.6625947 -0.14849993 -394.69547 0 1719100 -394.69551 -394.69551 0.59767905 1.12502 0.71535986 -0.047342704 -394.69551 0 1719200 -394.69551 -394.69551 -0.13934071 -0.48702942 -0.059083777 0.12809108 -394.69551 0 1719300 -394.69551 -394.69551 -0.041755069 -0.049243809 0.016914138 -0.092935535 -394.69551 0 1719400 -394.69551 -394.69551 -0.051861041 -0.12204739 0.016505754 -0.050041482 -394.69551 0 1719500 -394.69551 -394.69551 -0.015773 -0.047446124 -0.028589283 0.028716406 -394.69551 0 1719600 -394.69551 -394.69551 -0.024599181 -0.037423677 0.0047385484 -0.041112414 -394.69551 0 1719700 -394.69551 -394.69551 -0.015210368 -0.014094845 -0.015554436 -0.015981824 -394.69551 0 1719800 -394.69551 -394.69551 1.6139626e-05 7.6475895e-05 -2.5364859e-05 -2.6921593e-06 -394.69551 0 1719900 -394.69551 -394.69551 -2.0191304e-07 -1.9265625e-07 -3.7250256e-07 -4.0580298e-08 -394.69551 0 1719958 -394.69551 -394.69551 -5.0235609e-08 -3.5952602e-08 -4.4703824e-08 -7.0050402e-08 -394.69551 0 Loop time of 1.91531 on 1 procs for 1010 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.694391032 -394.6955137 -394.6955137 Force two-norm initial, final = 0.366648 1.09802e-10 Force max component initial, final = 0.349629 8.43225e-11 Final line search alpha, max atom move = 1 8.43225e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 82.57 Neigh | 0.076575 | 0.076575 | 0.076575 | 0.0 | 4.00 Comm | 0.058069 | 0.058069 | 0.058069 | 0.0 | 3.03 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.05 Other | | 0.1979 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24077 ave 24077 max 24077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24077 Ave neighs/atom = 207.56 Neighbor list builds = 80 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 : 1719958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719958 -394.68605 -394.68605 81.728736 59.86052 -22.232409 207.5581 -394.68605 0 1720000 -394.68653 -394.68653 -8.3707111 -4.893381 -13.469376 -6.7493768 -394.68653 0 1720100 -394.68658 -394.68658 -0.81414691 -1.0896464 -0.08724379 -1.2655505 -394.68658 0 1720200 -394.68658 -394.68658 -0.23784304 -0.79378032 0.18871948 -0.10846827 -394.68658 0 1720300 -394.68658 -394.68658 -0.31894994 0.05687665 -0.5182476 -0.49547886 -394.68658 0 1720400 -394.68658 -394.68658 -0.17357247 -0.39343311 -0.010601512 -0.1166828 -394.68658 0 1720500 -394.68658 -394.68658 -0.18894465 -0.2822801 -0.19011832 -0.094435529 -394.68658 0 1720600 -394.68658 -394.68658 -0.0074341153 -0.044997791 0.027089084 -0.0043936387 -394.68658 0 1720700 -394.68658 -394.68658 0.00013480067 0.00018873407 -0.00015369848 0.00036936642 -394.68658 0 1720800 -394.68658 -394.68658 -7.5377767e-06 -1.0372753e-05 -4.3419897e-06 -7.8985871e-06 -394.68658 0 1720900 -394.68658 -394.68658 3.9193717e-08 6.4928421e-08 5.7130327e-08 -4.4775958e-09 -394.68658 0 1721000 -394.68658 -394.68658 3.5218723e-11 6.9452505e-09 -9.7426219e-09 2.9030275e-09 -394.68658 0 1721100 -394.68658 -394.68658 5.850889e-09 4.8404418e-09 5.5241747e-09 7.1880503e-09 -394.68658 0 1721113 -394.68658 -394.68658 -2.2235928e-09 -2.3917013e-09 -2.1401961e-09 -2.138881e-09 -394.68658 0 Loop time of 2.64517 on 1 procs for 1155 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686052768 -394.68657814 -394.68657814 Force two-norm initial, final = 0.267265 4.81524e-12 Force max component initial, final = 0.249917 2.88012e-12 Final line search alpha, max atom move = 1 2.88012e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2145 | 2.2145 | 2.2145 | 0.0 | 83.72 Neigh | 0.051859 | 0.051859 | 0.051859 | 0.0 | 1.96 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 4.18 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.05 Other | | 0.2667 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 50 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 : 1721113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721113 -394.68235 -394.68235 41.929423 48.022857 -25.745126 103.51054 -394.68235 0 1721200 -394.68247 -394.68247 2.0394819 1.7232312 1.9708527 2.4243618 -394.68247 0 1721300 -394.68248 -394.68248 -0.46760977 -0.27561587 -0.71705229 -0.41016116 -394.68248 0 1721400 -394.68248 -394.68248 0.10676039 0.19503299 0.16283613 -0.037587955 -394.68248 0 1721500 -394.68248 -394.68248 -0.43108805 -0.42548996 -0.3139331 -0.5538411 -394.68248 0 1721600 -394.68248 -394.68248 0.014895986 0.01032003 0.022714245 0.011653684 -394.68248 0 1721700 -394.68248 -394.68248 0.0026617436 0.010851374 -0.0024002899 -0.00046585297 -394.68248 0 1721800 -394.68248 -394.68248 0.0007544634 0.00038410409 5.010652e-05 0.0018291796 -394.68248 0 1721900 -394.68248 -394.68248 -3.075623e-07 -7.5461464e-07 -4.6317949e-07 2.9510723e-07 -394.68248 0 1722000 -394.68248 -394.68248 -4.4870849e-09 -5.1041934e-09 -2.9028567e-09 -5.4542044e-09 -394.68248 0 1722029 -394.68248 -394.68248 -2.2740542e-08 -3.973105e-08 -9.9463024e-09 -1.8544273e-08 -394.68248 0 Loop time of 2.21709 on 1 procs for 916 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682347815 -394.682476505 -394.682476505 Force two-norm initial, final = 0.143237 5.42199e-11 Force max component initial, final = 0.124654 4.7848e-11 Final line search alpha, max atom move = 1 4.7848e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0218 | 2.0218 | 2.0218 | 0.0 | 91.19 Neigh | 0.011762 | 0.011762 | 0.011762 | 0.0 | 0.53 Comm | 0.045234 | 0.045234 | 0.045234 | 0.0 | 2.04 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.05 Other | | 0.1371 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 22 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 : 1722029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722029 -394.68275 -394.68275 -2.7225791 26.977812 -27.941389 -7.2041599 -394.68275 0 1722100 -394.68277 -394.68277 -0.21089503 0.044506682 -0.46562523 -0.21156654 -394.68277 0 1722200 -394.68277 -394.68277 -0.020419537 0.19813409 -0.040624355 -0.21876834 -394.68277 0 1722300 -394.68277 -394.68277 -0.00074184935 -0.0077605047 0.000280322 0.0052546346 -394.68277 0 1722400 -394.68277 -394.68277 0.00035309495 0.00038428044 0.00037009092 0.00030491351 -394.68277 0 1722500 -394.68277 -394.68277 -3.4941759e-08 -3.447137e-08 -3.597994e-08 -3.4373968e-08 -394.68277 0 1722600 -394.68277 -394.68277 3.0452189e-09 8.1576914e-09 -1.1884343e-09 2.1663996e-09 -394.68277 0 1722700 -394.68277 -394.68277 3.0387339e-09 3.1969979e-09 2.6257625e-09 3.2934415e-09 -394.68277 0 1722761 -394.68277 -394.68277 -2.9586441e-10 -1.064465e-09 4.8062587e-10 -3.0375404e-10 -394.68277 0 Loop time of 1.4561 on 1 procs for 732 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682750336 -394.682770389 -394.682770389 Force two-norm initial, final = 0.0487511 1.65579e-12 Force max component initial, final = 0.0336514 1.28193e-12 Final line search alpha, max atom move = 1 1.28193e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.243 | 1.243 | 1.243 | 0.0 | 85.37 Neigh | 0.0087183 | 0.0087183 | 0.0087183 | 0.0 | 0.60 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 2.34 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.016469 | 0.016469 | 0.016469 | 0.0 | 1.13 Other | | 0.1537 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 1722761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722761 -394.68762 -394.68762 -45.291723 8.0681529 -28.153018 -115.7903 -394.68762 0 1722800 -394.68782 -394.68782 -1.4219356 0.23265812 -2.9974242 -1.5010409 -394.68782 0 1722900 -394.68784 -394.68784 -0.68613989 -0.78676155 -0.59133477 -0.68032334 -394.68784 0 1723000 -394.68784 -394.68784 -0.3082674 -0.043812235 -0.38596606 -0.49502391 -394.68784 0 1723100 -394.68784 -394.68784 -0.29503402 -0.20187082 -0.36529852 -0.31793272 -394.68784 0 1723200 -394.68784 -394.68784 0.15339077 0.167119 0.18124082 0.11181247 -394.68784 0 1723300 -394.68784 -394.68784 0.00061582169 0.00059356209 0.00068610578 0.00056779719 -394.68784 0 1723314 -394.68784 -394.68784 7.2966569e-05 -0.0008722871 0.00028635997 0.00080482684 -394.68784 0 Loop time of 0.676851 on 1 procs for 553 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687619126 -394.687837819 -394.687837819 Force two-norm initial, final = 0.148263 1.65937e-06 Force max component initial, final = 0.139452 1.05039e-06 Final line search alpha, max atom move = 1 1.05039e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5926 | 0.5926 | 0.5926 | 0.0 | 87.55 Neigh | 0.012423 | 0.012423 | 0.012423 | 0.0 | 1.84 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 2.66 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.09 Other | | 0.0531 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723314 -394.69826 -394.69826 -81.287603 -2.204167 -26.807922 -214.85072 -394.69826 0 1723400 -394.69895 -394.69895 2.2615014 -3.0923376 -2.7659766 12.642818 -394.69895 0 1723500 -394.69896 -394.69896 -0.23225881 -0.76945626 0.017786756 0.054893088 -394.69896 0 1723600 -394.69896 -394.69896 -0.19963473 -0.18474271 -0.24543563 -0.16872586 -394.69896 0 1723700 -394.69896 -394.69896 -0.10381688 -0.14480506 -0.16906633 0.0024207367 -394.69896 0 1723800 -394.69896 -394.69896 0.0074232625 0.001493769 -0.027881975 0.048657994 -394.69896 0 1723900 -394.69896 -394.69896 -0.0004521393 -0.00066504663 0.00049776769 -0.001189139 -394.69896 0 1724000 -394.69896 -394.69896 6.210855e-05 0.00019618113 -3.6018075e-05 2.6162593e-05 -394.69896 0 1724100 -394.69896 -394.69896 -1.1439404e-08 -1.2425399e-07 -1.9506327e-07 2.8499905e-07 -394.69896 0 1724200 -394.69896 -394.69896 2.1787361e-08 1.5750213e-08 3.0155475e-08 1.9456393e-08 -394.69896 0 1724255 -394.69896 -394.69896 -4.7492523e-09 -7.3072632e-09 -9.7011095e-10 -5.9703827e-09 -394.69896 0 Loop time of 2.02393 on 1 procs for 941 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698256913 -394.698956352 -394.698956352 Force two-norm initial, final = 0.268201 1.39447e-11 Force max component initial, final = 0.25873 8.79772e-12 Final line search alpha, max atom move = 1 8.79772e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 84.02 Neigh | 0.034502 | 0.034502 | 0.034502 | 0.0 | 1.70 Comm | 0.084266 | 0.084266 | 0.084266 | 0.0 | 4.16 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Other | | 0.2036 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24042 ave 24042 max 24042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24042 Ave neighs/atom = 207.259 Neighbor list builds = 42 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 : 1724255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724255 -394.71678 -394.71678 -114.87424 -12.119786 -29.384449 -303.11848 -394.71678 0 1724300 -394.7181 -394.7181 -8.651105 5.4742595 -20.949834 -10.47774 -394.7181 0 1724400 -394.7182 -394.7182 -3.9822455 -17.613186 -5.864984 11.531434 -394.7182 0 1724500 -394.7182 -394.7182 0.3994135 0.15875945 0.29214674 0.7473343 -394.7182 0 1724600 -394.7182 -394.7182 0.25818825 0.24514875 0.050295868 0.47912013 -394.7182 0 1724700 -394.7182 -394.7182 -0.31845946 -0.35854247 -0.34038867 -0.25644725 -394.7182 0 1724800 -394.7182 -394.7182 0.0076451643 -0.016320401 0.060092799 -0.020836906 -394.7182 0 1724900 -394.7182 -394.7182 0.058077255 0.080689029 0.018792761 0.074749975 -394.7182 0 1725000 -394.7182 -394.7182 0.0037244718 0.0021472246 0.006030666 0.0029955247 -394.7182 0 1725100 -394.7182 -394.7182 1.8538889e-05 0.00016592695 -6.0683565e-05 -4.9626715e-05 -394.7182 0 1725200 -394.7182 -394.7182 4.5220488e-09 -4.1673271e-08 -5.3426338e-09 6.0582052e-08 -394.7182 0 1725216 -394.7182 -394.7182 1.7507478e-09 -4.6691819e-08 -7.1442904e-08 1.2338697e-07 -394.7182 0 Loop time of 1.75469 on 1 procs for 961 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.716781234 -394.718203683 -394.718203683 Force two-norm initial, final = 0.377588 1.83442e-10 Force max component initial, final = 0.364961 1.48571e-10 Final line search alpha, max atom move = 1 1.48571e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 84.84 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 2.24 Comm | 0.031131 | 0.031131 | 0.031131 | 0.0 | 1.77 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1944 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 1725216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725216 -394.74558 -394.74558 -150.72819 -29.077872 -40.07654 -383.03015 -394.74558 0 1725300 -394.74786 -394.74786 5.8269367 10.009862 45.375288 -37.90434 -394.74786 0 1725400 -394.7479 -394.7479 -3.5174175 0.94411815 -4.2684781 -7.2278926 -394.7479 0 1725500 -394.7479 -394.7479 -1.4643873 -1.9841495 -1.8463618 -0.56265062 -394.7479 0 1725600 -394.7479 -394.7479 0.040599086 0.094731502 -0.019836677 0.046902432 -394.7479 0 1725700 -394.7479 -394.7479 0.00058080248 0.001818703 -0.0086823429 0.0086060473 -394.7479 0 1725800 -394.7479 -394.7479 0.00065584682 0.00063458735 0.00067813547 0.00065481764 -394.7479 0 1725900 -394.7479 -394.7479 -3.7142003e-07 1.0183627e-06 -3.7481464e-07 -1.7578081e-06 -394.7479 0 1726000 -394.7479 -394.7479 -1.7228838e-08 -3.9792451e-08 -1.2643236e-07 1.1453829e-07 -394.7479 0 1726100 -394.7479 -394.7479 -2.3594845e-09 -3.7846441e-09 -3.8772232e-09 5.8341381e-10 -394.7479 0 1726120 -394.7479 -394.7479 -1.0796428e-08 -1.865949e-08 -7.2590177e-09 -6.4707748e-09 -394.7479 0 Loop time of 1.95401 on 1 procs for 904 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745584141 -394.747901038 -394.747901038 Force two-norm initial, final = 0.478696 2.54175e-11 Force max component initial, final = 0.461059 2.24526e-11 Final line search alpha, max atom move = 1 2.24526e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 82.67 Neigh | 0.097936 | 0.097936 | 0.097936 | 0.0 | 5.01 Comm | 0.04654 | 0.04654 | 0.04654 | 0.0 | 2.38 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.85 Other | | 0.1773 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24063 ave 24063 max 24063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24063 Ave neighs/atom = 207.44 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726120 -394.78684 -394.78684 -179.82712 -36.677789 -54.839193 -447.96437 -394.78684 0 1726200 -394.78993 -394.78993 19.508496 24.94944 33.228519 0.34753055 -394.78993 0 1726300 -394.79 -394.79 -0.66678209 -0.29381391 -0.86014403 -0.84638832 -394.79 0 1726400 -394.79 -394.79 -1.0058576 -0.036608513 -1.1902666 -1.7906978 -394.79 0 1726500 -394.79 -394.79 -0.17682144 -0.22441991 -0.12702637 -0.17901804 -394.79 0 1726600 -394.79 -394.79 -0.0076231019 -0.0052260116 -0.0098120875 -0.0078312066 -394.79 0 1726700 -394.79 -394.79 -0.0032269837 -0.0074650415 0.00082620672 -0.0030421164 -394.79 0 1726800 -394.79 -394.79 -0.00033291524 0.00068776327 -0.0015147647 -0.00017174425 -394.79 0 1726900 -394.79 -394.79 1.9847003e-06 2.3167168e-06 2.213106e-06 1.4242781e-06 -394.79 0 1726988 -394.79 -394.79 1.0767863e-08 1.2627587e-08 1.0390764e-08 9.285239e-09 -394.79 0 Loop time of 1.68463 on 1 procs for 868 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786838819 -394.789999994 -394.789999994 Force two-norm initial, final = 0.561443 2.60559e-11 Force max component initial, final = 0.539044 1.51886e-11 Final line search alpha, max atom move = 1 1.51886e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.47 | 1.47 | 1.47 | 0.0 | 87.26 Neigh | 0.0452 | 0.0452 | 0.0452 | 0.0 | 2.68 Comm | 0.029421 | 0.029421 | 0.029421 | 0.0 | 1.75 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.1389 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726988 -394.84169 -394.84169 -190.6805 -20.024055 -66.504885 -485.51256 -394.84169 0 1727000 -394.84463 -394.84463 -44.260805 -49.252255 -19.816132 -63.714027 -394.84463 0 1727100 -394.84533 -394.84533 1.2079253 -1.4919457 1.0687174 4.0470042 -394.84533 0 1727200 -394.84536 -394.84536 -0.063335832 0.30601267 0.014431296 -0.51045146 -394.84536 0 1727300 -394.84536 -394.84536 0.057524213 0.021223724 0.11669622 0.0346527 -394.84536 0 1727400 -394.84536 -394.84536 0.00096833586 -0.0060676376 0.0062922594 0.0026803858 -394.84536 0 1727500 -394.84536 -394.84536 0.00075857155 0.001020184 0.00049353188 0.00076199879 -394.84536 0 1727600 -394.84536 -394.84536 6.5766402e-07 1.0559205e-05 -9.7271984e-06 1.1409856e-06 -394.84536 0 1727700 -394.84536 -394.84536 -2.6897647e-08 -3.0704869e-08 -2.8792296e-08 -2.1195777e-08 -394.84536 0 1727773 -394.84536 -394.84536 3.8541605e-09 4.7072998e-09 1.6521277e-09 5.2030538e-09 -394.84536 0 Loop time of 1.39499 on 1 procs for 785 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841685271 -394.84535661 -394.84535661 Force two-norm initial, final = 0.60874 1.12938e-11 Force max component initial, final = 0.584004 6.25914e-12 Final line search alpha, max atom move = 1 6.25914e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 79.61 Neigh | 0.13231 | 0.13231 | 0.13231 | 0.0 | 9.48 Comm | 0.055683 | 0.055683 | 0.055683 | 0.0 | 3.99 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.09544 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24110 ave 24110 max 24110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24110 Ave neighs/atom = 207.845 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 : 1727773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727773 -394.9093 -394.9093 -179.57009 28.884589 -72.272831 -495.32204 -394.9093 0 1727800 -394.9128 -394.9128 -25.969863 -193.84115 72.968914 42.962644 -394.9128 0 1727900 -394.91315 -394.91315 -5.0667034 -2.4791053 -10.24663 -2.4743748 -394.91315 0 1728000 -394.91315 -394.91315 0.078748611 0.058299317 0.088325295 0.089621221 -394.91315 0 1728100 -394.91315 -394.91315 0.040938726 0.056790132 -0.012319934 0.078345979 -394.91315 0 1728200 -394.91315 -394.91315 1.2572086e-06 4.1896553e-05 -3.2031771e-05 -6.0931557e-06 -394.91315 0 1728300 -394.91315 -394.91315 1.8067319e-07 3.0111379e-07 4.310731e-07 -1.901673e-07 -394.91315 0 1728400 -394.91315 -394.91315 7.7257827e-09 2.7358038e-09 4.8961474e-09 1.5545397e-08 -394.91315 0 1728490 -394.91315 -394.91315 -4.3257346e-09 -9.9279437e-10 -7.1942078e-09 -4.7902017e-09 -394.91315 0 Loop time of 1.35359 on 1 procs for 717 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.909299645 -394.913147133 -394.913147133 Force two-norm initial, final = 0.623269 1.13285e-11 Force max component initial, final = 0.595573 8.6473e-12 Final line search alpha, max atom move = 1 8.6473e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 80.66 Neigh | 0.11037 | 0.11037 | 0.11037 | 0.0 | 8.15 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 1.80 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.1261 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 69 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 : 1728490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728490 -394.98702 -394.98702 -153.41267 117.65435 -78.111981 -499.78038 -394.98702 0 1728500 -394.98987 -394.98987 -41.461059 -36.200421 3.7224922 -91.905247 -394.98987 0 1728600 -394.99109 -394.99109 -0.25827278 -11.723276 30.298911 -19.350453 -394.99109 0 1728700 -394.99111 -394.99111 -0.18397295 1.5460505 -1.8674264 -0.23054287 -394.99111 0 1728800 -394.99111 -394.99111 -0.072467827 -0.12599412 -0.11681516 0.025405805 -394.99111 0 1728900 -394.99111 -394.99111 0.053465382 0.044881329 0.059584369 0.055930449 -394.99111 0 1729000 -394.99111 -394.99111 0.0017553648 -0.0075952757 0.0027543893 0.010106981 -394.99111 0 1729100 -394.99111 -394.99111 0.0026659319 0.00022859757 0.0029976265 0.0047715715 -394.99111 0 1729200 -394.99111 -394.99111 0.00040057485 0.00027415512 0.00050590466 0.00042166477 -394.99111 0 1729300 -394.99111 -394.99111 -4.4189788e-09 -2.1323159e-09 -6.0712079e-09 -5.0534124e-09 -394.99111 0 1729337 -394.99111 -394.99111 1.7433884e-08 2.6433883e-08 2.2984118e-08 2.8836507e-09 -394.99111 0 Loop time of 1.87745 on 1 procs for 847 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.987023658 -394.99110763 -394.99110763 Force two-norm initial, final = 0.645568 4.64942e-11 Force max component initial, final = 0.60072 3.17536e-11 Final line search alpha, max atom move = 1 3.17536e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6047 | 1.6047 | 1.6047 | 0.0 | 85.47 Neigh | 0.038997 | 0.038997 | 0.038997 | 0.0 | 2.08 Comm | 0.053277 | 0.053277 | 0.053277 | 0.0 | 2.84 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1794 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 77 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 : 1729337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729337 -395.07094 -395.07094 -121.45947 202.25471 -78.834734 -487.79839 -395.07094 0 1729400 -395.07462 -395.07462 10.681619 13.54758 13.511194 4.9860828 -395.07462 0 1729500 -395.0747 -395.0747 -0.12316891 -0.15134449 0.13968857 -0.35785081 -395.0747 0 1729600 -395.0747 -395.0747 -0.28670133 -0.47720446 0.1047022 -0.48760175 -395.0747 0 1729700 -395.0747 -395.0747 0.064394692 -0.20002443 0.10984748 0.28336102 -395.0747 0 1729800 -395.0747 -395.0747 -0.0043307225 -0.047191865 -0.025391246 0.059590944 -395.0747 0 1729900 -395.0747 -395.0747 -0.010508711 0.0018280991 -0.092409208 0.059054975 -395.0747 0 1730000 -395.0747 -395.0747 -0.0036930248 0.0016800877 -0.011992335 -0.00076682682 -395.0747 0 1730100 -395.0747 -395.0747 -0.00012653429 -0.00060588817 -0.00026310274 0.00048938803 -395.0747 0 1730200 -395.0747 -395.0747 1.0015418e-06 7.1377607e-07 7.9265092e-07 1.4981986e-06 -395.0747 0 1730268 -395.0747 -395.0747 8.6219876e-10 5.7590242e-09 5.430081e-10 -3.715436e-09 -395.0747 0 Loop time of 1.49807 on 1 procs for 931 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.070942834 -395.074698859 -395.074698859 Force two-norm initial, final = 0.662214 1.73031e-11 Force max component initial, final = 0.58614 6.91563e-12 Final line search alpha, max atom move = 1 6.91563e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 85.92 Neigh | 0.06566 | 0.06566 | 0.06566 | 0.0 | 4.38 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 2.08 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.113 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1730268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730268 -395.15355 -395.15355 -122.75545 115.78956 -56.9449 -427.11102 -395.15355 0 1730300 -395.15604 -395.15604 1.7272472 2.5140966 -0.47143729 3.1390823 -395.15604 0 1730400 -395.15617 -395.15617 -0.96069238 -1.4766369 -0.59123389 -0.81420632 -395.15617 0 1730500 -395.15618 -395.15618 0.003881313 -0.025944757 0.062490808 -0.024902112 -395.15618 0 1730600 -395.15618 -395.15618 -0.014065973 -0.066012951 -0.0063040703 0.030119103 -395.15618 0 1730700 -395.15618 -395.15618 -5.060427e-06 1.7018938e-05 -1.9952101e-05 -1.2248118e-05 -395.15618 0 1730701 -395.15618 -395.15618 8.1524376e-06 -2.5872214e-05 -0.00010130584 0.00015163537 -395.15618 0 Loop time of 0.769923 on 1 procs for 433 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153547335 -395.156175969 -395.156175969 Force two-norm initial, final = 0.555212 2.23568e-07 Force max component initial, final = 0.513109 1.82215e-07 Final line search alpha, max atom move = 1 1.82215e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57286 | 0.57286 | 0.57286 | 0.0 | 74.40 Neigh | 0.10406 | 0.10406 | 0.10406 | 0.0 | 13.52 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 1.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.07708 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23939 ave 23939 max 23939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23939 Ave neighs/atom = 206.371 Neighbor list builds = 67 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 : 1730701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730701 -395.22796 -395.22796 -188.58591 -96.060503 -44.538437 -425.15879 -395.22796 0 1730800 -395.23052 -395.23052 -6.8087998 -4.5769229 -12.123728 -3.7257483 -395.23052 0 1730900 -395.23053 -395.23053 2.2001165 3.9945979 2.9756123 -0.36986074 -395.23053 0 1731000 -395.23053 -395.23053 1.0037552 0.32708541 1.9473083 0.73687189 -395.23053 0 1731100 -395.23053 -395.23053 0.12177997 0.054309851 0.23572572 0.075304345 -395.23053 0 1731200 -395.23053 -395.23053 0.0058368918 -0.0013327791 0.0068407591 0.012002695 -395.23053 0 1731300 -395.23053 -395.23053 0.021263476 0.002672886 0.044530617 0.016586925 -395.23053 0 1731381 -395.23053 -395.23053 -0.0036165088 -0.0039566925 -0.0025888754 -0.0043039586 -395.23053 0 Loop time of 0.814682 on 1 procs for 680 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 = -395.227962872 -395.230531848 -395.230531848 Force two-norm initial, final = 0.54547 9.58144e-06 Force max component initial, final = 0.510676 5.17029e-06 Final line search alpha, max atom move = 1 5.17029e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68407 | 0.68407 | 0.68407 | 0.0 | 83.97 Neigh | 0.039037 | 0.039037 | 0.039037 | 0.0 | 4.79 Comm | 0.023343 | 0.023343 | 0.023343 | 0.0 | 2.87 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.08 Other | | 0.06743 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 75 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 : 1731381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731381 -395.29312 -395.29312 -256.49221 -276.36916 -40.242909 -452.86457 -395.29312 0 1731400 -395.29587 -395.29587 30.006843 8.9582692 7.2565147 73.805746 -395.29587 0 1731500 -395.29621 -395.29621 -1.6007791 -3.5739249 -4.6438013 3.4153889 -395.29621 0 1731600 -395.29622 -395.29622 -0.39172842 -1.6264956 -0.8364244 1.2877347 -395.29622 0 1731700 -395.29622 -395.29622 0.039687313 -0.25815 0.20440888 0.17280306 -395.29622 0 1731800 -395.29622 -395.29622 4.1788084e-05 0.00013239978 0.00013729823 -0.00014433376 -395.29622 0 1731900 -395.29622 -395.29622 -1.5495687e-06 -2.2684562e-06 -1.0406477e-06 -1.3396022e-06 -395.29622 0 1732000 -395.29622 -395.29622 2.3049953e-09 2.8815884e-08 -1.1735802e-09 -2.0727318e-08 -395.29622 0 1732100 -395.29622 -395.29622 -3.6549704e-10 -5.9054021e-10 -1.404826e-10 -3.6546832e-10 -395.29622 0 1732173 -395.29622 -395.29622 -2.727952e-10 -4.44254e-10 -3.8520717e-10 1.1075554e-11 -395.29622 0 Loop time of 1.14842 on 1 procs for 792 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.293123163 -395.296220476 -395.296220476 Force two-norm initial, final = 0.656519 9.84913e-13 Force max component initial, final = 0.543815 5.33371e-13 Final line search alpha, max atom move = 1 5.33371e-13 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99743 | 0.99743 | 0.99743 | 0.0 | 86.85 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 3.00 Comm | 0.041838 | 0.041838 | 0.041838 | 0.0 | 3.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.07376 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 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 : 1732173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732173 -395.34907 -395.34907 -263.70686 -344.59536 -19.746212 -426.779 -395.34907 0 1732200 -395.35154 -395.35154 -9.3365328 5.360498 -13.784697 -19.585399 -395.35154 0 1732300 -395.35173 -395.35173 2.251014 5.9281549 1.3673232 -0.54243602 -395.35173 0 1732400 -395.35175 -395.35175 0.99092934 1.3102838 1.4855696 0.17693465 -395.35175 0 1732500 -395.35175 -395.35175 0.80007798 1.1876061 0.82939527 0.38323253 -395.35175 0 1732600 -395.35175 -395.35175 -0.10018417 0.19854077 -0.28564171 -0.21345158 -395.35175 0 1732700 -395.35175 -395.35175 -0.19875528 -0.14644726 -0.28699948 -0.1628191 -395.35175 0 1732800 -395.35175 -395.35175 -0.0079183823 -0.0074222842 -0.014681899 -0.0016509642 -395.35175 0 1732900 -395.35175 -395.35175 -0.012693463 -0.012007134 -0.013087814 -0.012985442 -395.35175 0 1733000 -395.35175 -395.35175 -8.6720572e-06 -1.1079105e-05 -8.9915451e-06 -5.9455219e-06 -395.35175 0 1733100 -395.35175 -395.35175 -1.7750749e-07 -1.6720036e-07 -1.7740513e-07 -1.8791696e-07 -395.35175 0 1733200 -395.35175 -395.35175 9.6060415e-10 4.014583e-09 -4.9773426e-09 3.844572e-09 -395.35175 0 1733290 -395.35175 -395.35175 1.0592867e-09 2.8764439e-09 2.4002988e-09 -2.0988827e-09 -395.35175 0 Loop time of 1.68628 on 1 procs for 1117 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.349068509 -395.351746995 -395.351746995 Force two-norm initial, final = 0.673363 5.47975e-12 Force max component initial, final = 0.512305 3.45255e-12 Final line search alpha, max atom move = 1 3.45255e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 87.53 Neigh | 0.052697 | 0.052697 | 0.052697 | 0.0 | 3.13 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 2.18 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.06 Other | | 0.1195 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23993 ave 23993 max 23993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23993 Ave neighs/atom = 206.836 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733290 -395.39045 -395.39045 -192.41693 -332.09869 32.504295 -277.6564 -395.39045 0 1733300 -395.39119 -395.39119 13.472797 -14.933527 38.826152 16.525766 -395.39119 0 1733400 -395.39146 -395.39146 -5.6412281 -2.1315139 -7.2599503 -7.5322202 -395.39146 0 1733500 -395.39147 -395.39147 -0.1728715 0.1017025 -0.22797681 -0.39234019 -395.39147 0 1733600 -395.39147 -395.39147 -0.00052764566 0.053656515 -0.044498734 -0.010740718 -395.39147 0 1733700 -395.39147 -395.39147 -0.011227458 -0.0090898849 -0.012281926 -0.012310564 -395.39147 0 1733800 -395.39147 -395.39147 6.5952374e-05 7.5285309e-05 5.6418204e-05 6.6153611e-05 -395.39147 0 1733900 -395.39147 -395.39147 -3.6237759e-08 -3.7115491e-08 -4.5749441e-08 -2.5848345e-08 -395.39147 0 1734000 -395.39147 -395.39147 5.1093139e-09 7.6294994e-09 -4.9361373e-10 8.1920559e-09 -395.39147 0 1734097 -395.39147 -395.39147 5.370418e-10 4.9839942e-10 1.2504668e-09 -1.3774088e-10 -395.39147 0 Loop time of 1.24629 on 1 procs for 807 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.390454153 -395.391467414 -395.391467414 Force two-norm initial, final = 0.52771 1.89403e-12 Force max component initial, final = 0.398508 1.49974e-12 Final line search alpha, max atom move = 1 1.49974e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0181 | 1.0181 | 1.0181 | 0.0 | 81.69 Neigh | 0.087188 | 0.087188 | 0.087188 | 0.0 | 7.00 Comm | 0.040981 | 0.040981 | 0.040981 | 0.0 | 3.29 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.07 Other | | 0.09904 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23991 ave 23991 max 23991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23991 Ave neighs/atom = 206.819 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 : 1734097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734097 -395.41011 -395.41011 -69.571643 -221.34741 81.114258 -68.481776 -395.41011 0 1734100 -395.41016 -395.41016 -9.3357627 0.13591238 -18.708857 -9.4343436 -395.41016 0 1734200 -395.41024 -395.41024 -1.9475026 -6.0186783 2.4664116 -2.290241 -395.41024 0 1734300 -395.41024 -395.41024 0.31370479 0.60930268 -0.16231685 0.49412854 -395.41024 0 1734400 -395.41024 -395.41024 0.10623952 0.29841239 -0.20499439 0.22530058 -395.41024 0 1734500 -395.41024 -395.41024 -0.77110751 -0.62011828 -0.84683549 -0.84636877 -395.41024 0 1734600 -395.41024 -395.41024 -0.020754588 -0.024591352 -0.018748766 -0.018923645 -395.41024 0 1734700 -395.41024 -395.41024 0.00051177697 0.004646372 -0.0010369797 -0.0020740614 -395.41024 0 1734800 -395.41024 -395.41024 -7.0010224e-07 -4.4119741e-06 -4.6010912e-06 6.9127586e-06 -395.41024 0 1734900 -395.41024 -395.41024 1.3684052e-08 6.6767704e-08 1.3206647e-07 -1.5778202e-07 -395.41024 0 1734920 -395.41024 -395.41024 8.9886705e-09 9.4323222e-09 8.7478843e-09 8.785805e-09 -395.41024 0 Loop time of 1.21893 on 1 procs for 823 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.410110844 -395.410237629 -395.410237629 Force two-norm initial, final = 0.29543 2.08326e-11 Force max component initial, final = 0.265545 1.1318e-11 Final line search alpha, max atom move = 1 1.1318e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 84.58 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 0.85 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 2.10 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1511 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 20 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 : 1734920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734920 -395.40728 -395.40728 70.619976 -40.072002 126.96162 124.97031 -395.40728 0 1735000 -395.40758 -395.40758 0.22102556 0.21440437 0.25692982 0.1917425 -395.40758 0 1735100 -395.40758 -395.40758 -0.67754201 -0.82496597 -1.2408312 0.033171123 -395.40758 0 1735200 -395.40758 -395.40758 -0.27147214 -0.20496419 -0.55926396 -0.050188264 -395.40758 0 1735300 -395.40758 -395.40758 0.0056973645 0.050482977 0.0045781159 -0.037968999 -395.40758 0 1735400 -395.40758 -395.40758 -0.0081270707 -0.012068876 0.0033870295 -0.015699366 -395.40758 0 1735500 -395.40758 -395.40758 -0.0033595389 -0.0041645009 -0.0030966338 -0.002817482 -395.40758 0 1735540 -395.40758 -395.40758 -0.00089985375 0.0010865686 -0.004219947 0.00043381716 -395.40758 0 Loop time of 0.913835 on 1 procs for 620 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.407280242 -395.407579538 -395.407579538 Force two-norm initial, final = 0.225968 6.27991e-06 Force max component initial, final = 0.1523 5.06185e-06 Final line search alpha, max atom move = 1 5.06185e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76465 | 0.76465 | 0.76465 | 0.0 | 83.67 Neigh | 0.019193 | 0.019193 | 0.019193 | 0.0 | 2.10 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 2.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.109 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 40 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 : 1735540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735540 -395.43984 -395.43984 -184.60478 -97.662587 -207.97564 -248.17612 -395.43984 0 1735600 -395.44048 -395.44048 -10.511285 -14.669919 -6.8951383 -9.9687965 -395.44048 0 1735700 -395.4405 -395.4405 -0.086702568 -0.089275009 -0.12699744 -0.04383525 -395.4405 0 1735800 -395.4405 -395.4405 -0.22737684 -0.17072672 -0.33635245 -0.17505136 -395.4405 0 1735900 -395.4405 -395.4405 -0.055451253 0.0045006208 -0.21719499 0.046340608 -395.4405 0 1736000 -395.4405 -395.4405 0.022481719 -0.0023589606 -0.0023843582 0.072188475 -395.4405 0 1736100 -395.4405 -395.4405 0.00025088214 -0.016662523 -0.01180393 0.029219099 -395.4405 0 1736200 -395.4405 -395.4405 -0.10852134 -0.078970501 -0.10418075 -0.14241277 -395.4405 0 1736300 -395.4405 -395.4405 -0.011193148 -0.012284217 -0.017050149 -0.0042450791 -395.4405 0 1736400 -395.4405 -395.4405 -0.00070141732 -0.0018305467 -0.0004712614 0.00019755618 -395.4405 0 1736500 -395.4405 -395.4405 -9.3375252e-07 5.2359055e-07 -4.0472598e-06 7.2241174e-07 -395.4405 0 1736581 -395.4405 -395.4405 4.6235286e-08 4.6075521e-08 3.7425188e-08 5.5205148e-08 -395.4405 0 Loop time of 2.19507 on 1 procs for 1041 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.439843141 -395.440502512 -395.440502512 Force two-norm initial, final = 0.412353 1.08835e-10 Force max component initial, final = 0.297727 6.62231e-11 Final line search alpha, max atom move = 1 6.62231e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9257 | 1.9257 | 1.9257 | 0.0 | 87.73 Neigh | 0.045431 | 0.045431 | 0.045431 | 0.0 | 2.07 Comm | 0.08057 | 0.08057 | 0.08057 | 0.0 | 3.67 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.06 Other | | 0.1419 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736581 -395.41774 -395.41774 160.01043 88.288985 164.13952 227.60278 -395.41774 0 1736600 -395.41827 -395.41827 -7.7919547 -5.4868595 -9.8158109 -8.0731937 -395.41827 0 1736700 -395.41834 -395.41834 -0.15349609 -0.30695923 0.33743059 -0.49095963 -395.41834 0 1736800 -395.41834 -395.41834 0.69939128 0.10774637 1.1848345 0.80559301 -395.41834 0 1736900 -395.41834 -395.41834 0.12189693 0.18052706 0.14106518 0.044098546 -395.41834 0 1737000 -395.41834 -395.41834 0.012101487 0.013696557 0.045598642 -0.02299074 -395.41834 0 1737100 -395.41834 -395.41834 0.00063081886 -0.0049521413 0.001499679 0.0053449189 -395.41834 0 1737200 -395.41834 -395.41834 0.0017799278 -0.0025585715 0.0021571829 0.0057411721 -395.41834 0 1737300 -395.41834 -395.41834 0.00013049962 0.0053596177 -0.0016129114 -0.0033552074 -395.41834 0 1737366 -395.41834 -395.41834 -5.7327296e-06 -5.751769e-06 -5.7279007e-06 -5.718519e-06 -395.41834 0 Loop time of 1.85115 on 1 procs for 785 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.417743964 -395.418340492 -395.418340492 Force two-norm initial, final = 0.360776 1.40272e-08 Force max component initial, final = 0.272987 6.90014e-09 Final line search alpha, max atom move = 1 6.90014e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6571 | 1.6571 | 1.6571 | 0.0 | 89.52 Neigh | 0.020907 | 0.020907 | 0.020907 | 0.0 | 1.13 Comm | 0.041974 | 0.041974 | 0.041974 | 0.0 | 2.27 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.1301 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737366 -395.37535 -395.37535 206.27663 135.8001 186.97935 296.05044 -395.37535 0 1737400 -395.37616 -395.37616 25.387697 31.796573 44.35232 0.014199027 -395.37616 0 1737500 -395.37621 -395.37621 1.2285148 0.42032733 1.0263755 2.2388417 -395.37621 0 1737600 -395.37622 -395.37622 -0.0073385038 0.0095854093 -0.034929386 0.003328465 -395.37622 0 1737700 -395.37622 -395.37622 -0.0020797087 0.0061991038 0.0026089586 -0.015047189 -395.37622 0 1737800 -395.37622 -395.37622 1.1430211e-06 -0.00023253315 5.8130455e-06 0.00023014916 -395.37622 0 1737900 -395.37622 -395.37622 3.9565154e-07 3.4419784e-07 4.6123556e-07 3.8152121e-07 -395.37622 0 1738000 -395.37622 -395.37622 1.1500825e-10 -3.5404529e-09 -6.920052e-10 4.5774828e-09 -395.37622 0 1738073 -395.37622 -395.37622 1.3467533e-10 -7.235651e-12 3.5218182e-10 5.9079802e-11 -395.37622 0 Loop time of 1.6953 on 1 procs for 707 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375353814 -395.376216614 -395.376216614 Force two-norm initial, final = 0.458836 1.0423e-12 Force max component initial, final = 0.355146 4.22556e-13 Final line search alpha, max atom move = 1 4.22556e-13 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4631 | 1.4631 | 1.4631 | 0.0 | 86.30 Neigh | 0.056673 | 0.056673 | 0.056673 | 0.0 | 3.34 Comm | 0.056232 | 0.056232 | 0.056232 | 0.0 | 3.32 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.05 Other | | 0.1183 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 78 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 : 1738073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738073 -395.31825 -395.31825 235.27981 152.10632 186.39255 367.34055 -395.31825 0 1738100 -395.3195 -395.3195 -6.9787526 -3.9105779 2.0781361 -19.103816 -395.3195 0 1738200 -395.31964 -395.31964 7.8513719 13.236738 2.1002081 8.2171692 -395.31964 0 1738300 -395.31964 -395.31964 0.11088845 0.22813768 -0.1961677 0.30069535 -395.31964 0 1738400 -395.31964 -395.31964 -0.0012774277 -0.0037114835 0.033147236 -0.033268035 -395.31964 0 1738500 -395.31964 -395.31964 -7.4947044e-07 8.6073723e-06 1.0809336e-05 -2.1665119e-05 -395.31964 0 1738600 -395.31964 -395.31964 -1.7752049e-08 -4.1117705e-10 -5.9607095e-08 6.7621264e-09 -395.31964 0 1738697 -395.31964 -395.31964 6.2079105e-09 5.4077721e-09 6.6480535e-09 6.5679059e-09 -395.31964 0 Loop time of 1.17098 on 1 procs for 624 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.318246775 -395.319643112 -395.319643112 Force two-norm initial, final = 0.537359 1.38069e-11 Force max component initial, final = 0.440771 7.97917e-12 Final line search alpha, max atom move = 1 7.97917e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 85.90 Neigh | 0.063553 | 0.063553 | 0.063553 | 0.0 | 5.43 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 1.84 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.06 Other | | 0.07929 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738697 -395.25767 -395.25767 259.20163 174.49563 172.05733 431.05193 -395.25767 0 1738700 -395.25783 -395.25783 178.76466 187.08337 187.91595 161.29466 -395.25783 0 1738800 -395.25975 -395.25975 -1.9173722 -3.2907367 -2.428833 -0.032547082 -395.25975 0 1738900 -395.25976 -395.25976 -0.012793823 0.10100556 -0.10709449 -0.032292536 -395.25976 0 1739000 -395.25976 -395.25976 -0.63332619 -0.88305381 -0.85913614 -0.15778862 -395.25976 0 1739100 -395.25976 -395.25976 0.0036289844 0.008698412 0.0022680938 -7.9552743e-05 -395.25976 0 1739197 -395.25976 -395.25976 0.00025059976 0.0035784075 -0.00061479634 -0.0022118119 -395.25976 0 Loop time of 0.606445 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257665679 -395.259756844 -395.259756844 Force two-norm initial, final = 0.608435 5.11949e-06 Force max component initial, final = 0.517366 4.29602e-06 Final line search alpha, max atom move = 1 4.29602e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49531 | 0.49531 | 0.49531 | 0.0 | 81.67 Neigh | 0.045094 | 0.045094 | 0.045094 | 0.0 | 7.44 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 2.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.08 Other | | 0.04731 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 84 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 : 1739197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739197 -395.20247 -395.20247 202.07325 109.55063 156.36071 340.30842 -395.20247 0 1739200 -395.20256 -395.20256 119.92369 129.65059 121.04165 109.07884 -395.20256 0 1739300 -395.20371 -395.20371 -16.45487 -32.605663 -4.2120244 -12.546922 -395.20371 0 1739400 -395.20372 -395.20372 -0.21993496 -0.41221496 0.39815042 -0.64574033 -395.20372 0 1739500 -395.20372 -395.20372 -0.071325632 -0.29321499 0.022526328 0.056711769 -395.20372 0 1739600 -395.20372 -395.20372 -0.51643203 -0.72160884 -0.51032515 -0.31736211 -395.20372 0 1739700 -395.20372 -395.20372 -0.20909713 0.0023264091 -0.15735209 -0.47226571 -395.20372 0 1739800 -395.20372 -395.20372 -0.047714883 -0.14202965 -0.065725239 0.064610242 -395.20372 0 1739900 -395.20372 -395.20372 -0.0046402321 0.032047799 0.016224788 -0.062193284 -395.20372 0 1740000 -395.20372 -395.20372 -0.00053853495 -0.00042705238 -0.00059223683 -0.00059631564 -395.20372 0 1740100 -395.20372 -395.20372 -2.3260471e-07 -3.9823019e-06 1.4764423e-06 1.8080454e-06 -395.20372 0 1740200 -395.20372 -395.20372 1.1483535e-09 2.4942721e-09 -3.0627491e-09 4.0135376e-09 -395.20372 0 1740267 -395.20372 -395.20372 -1.9170372e-09 -1.527635e-09 -1.4897757e-09 -2.7337008e-09 -395.20372 0 Loop time of 1.95961 on 1 procs for 1070 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.20246675 -395.203715509 -395.203715509 Force two-norm initial, final = 0.478205 4.37816e-12 Force max component initial, final = 0.40859 3.28229e-12 Final line search alpha, max atom move = 1 3.28229e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6689 | 1.6689 | 1.6689 | 0.0 | 85.17 Neigh | 0.043611 | 0.043611 | 0.043611 | 0.0 | 2.23 Comm | 0.036748 | 0.036748 | 0.036748 | 0.0 | 1.88 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.06 Other | | 0.2089 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 90 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 : 1740267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740267 -395.15332 -395.15332 147.59467 50.750567 138.13376 253.89968 -395.15332 0 1740300 -395.15391 -395.15391 3.9539503 -4.220364 0.54040525 15.54181 -395.15391 0 1740400 -395.15396 -395.15396 1.7346524 1.989676 0.30748946 2.9067918 -395.15396 0 1740500 -395.15396 -395.15396 0.23771435 0.27775903 -0.49038356 0.92576757 -395.15396 0 1740600 -395.15396 -395.15396 -0.012475523 0.091720386 -0.10986381 -0.01928314 -395.15396 0 1740700 -395.15396 -395.15396 -0.0037749306 -0.0079501545 -0.016518067 0.013143429 -395.15396 0 1740800 -395.15396 -395.15396 -9.8341539e-06 -1.5243169e-05 -1.3554174e-05 -7.0511932e-07 -395.15396 0 1740900 -395.15396 -395.15396 -6.1970752e-08 3.8000669e-07 -3.5261616e-07 -2.1330278e-07 -395.15396 0 1741000 -395.15396 -395.15396 1.3419313e-08 2.1430377e-08 1.1072802e-08 7.7547599e-09 -395.15396 0 1741100 -395.15396 -395.15396 -5.7962457e-09 -2.1922664e-08 1.6712593e-10 4.3668011e-09 -395.15396 0 1741113 -395.15396 -395.15396 2.4928191e-10 1.9590425e-10 1.1317246e-10 4.3876901e-10 -395.15396 0 Loop time of 2.11198 on 1 procs for 846 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153315311 -395.153958556 -395.153958556 Force two-norm initial, final = 0.358317 1.19996e-12 Force max component initial, final = 0.304925 5.26954e-13 Final line search alpha, max atom move = 1 5.26954e-13 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 84.75 Neigh | 0.042192 | 0.042192 | 0.042192 | 0.0 | 2.00 Comm | 0.030465 | 0.030465 | 0.030465 | 0.0 | 1.44 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.05 Other | | 0.2482 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741113 -395.1142 -395.1142 102.47098 18.24811 94.683614 194.4812 -395.1142 0 1741200 -395.11452 -395.11452 -0.75349006 2.2401373 1.6529093 -6.1535168 -395.11452 0 1741300 -395.11453 -395.11453 0.12967363 0.31903193 0.089273972 -0.019285018 -395.11453 0 1741400 -395.11453 -395.11453 0.20507269 0.31470099 0.17336291 0.12715417 -395.11453 0 1741500 -395.11453 -395.11453 -0.024277737 -0.13427979 0.32802079 -0.26657421 -395.11453 0 1741600 -395.11453 -395.11453 0.00033745014 -0.0012127231 -0.0033406652 0.0055657387 -395.11453 0 1741700 -395.11453 -395.11453 -7.6119359e-07 2.8073427e-06 -4.1232239e-06 -9.676995e-07 -395.11453 0 1741800 -395.11453 -395.11453 4.7416191e-08 2.4390558e-07 -2.2478733e-07 1.2313032e-07 -395.11453 0 1741857 -395.11453 -395.11453 -1.430717e-09 -4.4836933e-09 9.3195775e-10 -7.4041561e-10 -395.11453 0 Loop time of 1.1386 on 1 procs for 744 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114196552 -395.114532858 -395.114532858 Force two-norm initial, final = 0.264134 6.50497e-12 Force max component initial, final = 0.233614 5.38685e-12 Final line search alpha, max atom move = 1 5.38685e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 87.84 Neigh | 0.027615 | 0.027615 | 0.027615 | 0.0 | 2.43 Comm | 0.027247 | 0.027247 | 0.027247 | 0.0 | 2.39 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.07 Other | | 0.08254 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 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 : 1741857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741857 -395.08914 -395.08914 51.726555 -5.2758474 26.197155 134.25836 -395.08914 0 1741900 -395.08925 -395.08925 -0.42479192 0.034684659 -1.6562615 0.34720109 -395.08925 0 1742000 -395.08926 -395.08926 -0.52010597 -0.87705475 -0.82136972 0.13810656 -395.08926 0 1742100 -395.08926 -395.08926 -0.35387648 0.2291564 -0.52548744 -0.76529839 -395.08926 0 1742200 -395.08926 -395.08926 -0.11255095 -0.28308161 -0.051241071 -0.0033301704 -395.08926 0 1742300 -395.08926 -395.08926 0.0015388367 0.0018281415 0.0016194993 0.0011688695 -395.08926 0 1742302 -395.08926 -395.08926 -0.00086639675 -0.0090586904 0.0072191978 -0.00075969763 -395.08926 0 Loop time of 0.752364 on 1 procs for 445 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.089136115 -395.089259791 -395.089259791 Force two-norm initial, final = 0.165738 1.40173e-05 Force max component initial, final = 0.161298 1.08843e-05 Final line search alpha, max atom move = 1 1.08843e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64915 | 0.64915 | 0.64915 | 0.0 | 86.28 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 2.74 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 2.18 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.0655 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23931 ave 23931 max 23931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23931 Ave neighs/atom = 206.302 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742302 -395.07989 -395.07989 -3.2287156 -28.428139 -48.543874 67.285866 -395.07989 0 1742400 -395.07993 -395.07993 -0.13906242 0.11023827 -0.27972449 -0.24770103 -395.07993 0 1742500 -395.07993 -395.07993 0.27632155 0.17045978 0.33453457 0.32397029 -395.07993 0 1742600 -395.07993 -395.07993 -0.10058235 -0.018307062 -0.17265648 -0.1107835 -395.07993 0 1742700 -395.07993 -395.07993 -0.012180025 0.005867416 -0.012714496 -0.029692996 -395.07993 0 1742800 -395.07993 -395.07993 -0.0038144497 -0.0042844876 -0.0037137109 -0.0034451507 -395.07993 0 1742864 -395.07993 -395.07993 -0.00050911865 0.00090645572 -0.00023430123 -0.0021995104 -395.07993 0 Loop time of 0.943931 on 1 procs for 562 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079886554 -395.079926781 -395.079926781 Force two-norm initial, final = 0.106592 2.98281e-06 Force max component initial, final = 0.0808437 2.64241e-06 Final line search alpha, max atom move = 1 2.64241e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81726 | 0.81726 | 0.81726 | 0.0 | 86.58 Neigh | 0.010975 | 0.010975 | 0.010975 | 0.0 | 1.16 Comm | 0.018391 | 0.018391 | 0.018391 | 0.0 | 1.95 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.09656 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23941 ave 23941 max 23941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23941 Ave neighs/atom = 206.388 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742864 -395.08567 -395.08567 -57.704788 -58.092483 -106.15068 -8.8712005 -395.08567 0 1742900 -395.08579 -395.08579 -0.58433908 0.38793315 -1.1023497 -1.0386006 -395.08579 0 1743000 -395.08579 -395.08579 0.25927089 0.058250972 -0.044284201 0.76384591 -395.08579 0 1743100 -395.08579 -395.08579 0.15768081 0.5478623 -0.23107679 0.15625691 -395.08579 0 1743200 -395.08579 -395.08579 0.072813675 -0.031311341 0.16259128 0.087161084 -395.08579 0 1743300 -395.08579 -395.08579 -0.61269439 -0.45248471 -0.55055924 -0.83503923 -395.08579 0 1743400 -395.08579 -395.08579 0.083738351 0.13428918 0.076510015 0.040415854 -395.08579 0 1743500 -395.08579 -395.08579 0.17945174 0.19514054 0.32260647 0.020608215 -395.08579 0 1743600 -395.08579 -395.08579 0.27049513 0.33870771 0.15824031 0.31453738 -395.08579 0 1743700 -395.08579 -395.08579 0.00072651154 0.00078779764 0.00064598954 0.00074574743 -395.08579 0 1743800 -395.08579 -395.08579 3.0234178e-05 0.00026259247 0.00018545002 -0.00035733996 -395.08579 0 1743900 -395.08579 -395.08579 4.8818831e-07 -4.3244651e-07 1.3990952e-06 4.9791626e-07 -395.08579 0 1744000 -395.08579 -395.08579 -7.4088815e-10 -1.2151656e-08 2.4012834e-09 7.5277081e-09 -395.08579 0 1744100 -395.08579 -395.08579 -7.5205605e-10 -1.1232635e-09 1.8979034e-10 -1.322695e-09 -395.08579 0 1744132 -395.08579 -395.08579 -7.8439904e-11 8.3576361e-10 -1.7240538e-09 6.529705e-10 -395.08579 0 Loop time of 3.02801 on 1 procs for 1268 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.085667391 -395.085793089 -395.085793089 Force two-norm initial, final = 0.150291 3.15152e-12 Force max component initial, final = 0.127539 2.07142e-12 Final line search alpha, max atom move = 1 2.07142e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7247 | 2.7247 | 2.7247 | 0.0 | 89.98 Neigh | 0.003412 | 0.003412 | 0.003412 | 0.0 | 0.11 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 3.12 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.001466 | 0.001466 | 0.001466 | 0.0 | 0.05 Other | | 0.2036 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744132 -395.10392 -395.10392 -111.00931 -98.389319 -136.35427 -98.284341 -395.10392 0 1744200 -395.10432 -395.10432 -0.35292362 0.01506647 -0.76834791 -0.30548942 -395.10432 0 1744300 -395.10433 -395.10433 -0.1169824 -0.22851406 0.22567899 -0.34811213 -395.10433 0 1744400 -395.10433 -395.10433 0.44246142 0.22269873 0.70375642 0.4009291 -395.10433 0 1744500 -395.10433 -395.10433 0.0038531052 0.0025409811 0.0070732449 0.0019450897 -395.10433 0 1744600 -395.10433 -395.10433 -0.00040006251 0.0023388181 -0.001018783 -0.0025202226 -395.10433 0 1744658 -395.10433 -395.10433 0.0029661611 0.002928483 0.0037556829 0.0022143173 -395.10433 0 Loop time of 0.716158 on 1 procs for 526 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103919667 -395.104333131 -395.104333131 Force two-norm initial, final = 0.241638 6.33707e-06 Force max component initial, final = 0.163813 4.51143e-06 Final line search alpha, max atom move = 1 4.51143e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60362 | 0.60362 | 0.60362 | 0.0 | 84.29 Neigh | 0.026205 | 0.026205 | 0.026205 | 0.0 | 3.66 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 2.49 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.08 Other | | 0.0678 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 49 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 : 1744658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744658 -395.13179 -395.13179 -185.06266 -168.58514 -161.18684 -225.41599 -395.13179 0 1744700 -395.13295 -395.13295 -7.0213994 -4.0037878 -2.3012468 -14.759163 -395.13295 0 1744800 -395.13301 -395.13301 -1.5787333 0.49350407 -4.6364025 -0.59330145 -395.13301 0 1744900 -395.13302 -395.13302 -0.82415399 -0.12219591 -1.7933105 -0.5569556 -395.13302 0 1745000 -395.13302 -395.13302 -0.1934702 -0.10122586 0.026296454 -0.50548119 -395.13302 0 1745100 -395.13302 -395.13302 -0.027930381 -0.028860523 -0.018283326 -0.036647293 -395.13302 0 1745200 -395.13302 -395.13302 0.021822723 0.016880888 0.021621608 0.026965674 -395.13302 0 1745300 -395.13302 -395.13302 -0.014115828 -0.00052909876 -0.020086669 -0.021731715 -395.13302 0 1745400 -395.13302 -395.13302 -0.00053096965 -0.00486231 0.0021674367 0.0011019644 -395.13302 0 1745500 -395.13302 -395.13302 2.6706789e-09 1.2660504e-08 -3.0658438e-08 2.6009971e-08 -395.13302 0 1745600 -395.13302 -395.13302 -1.5309746e-08 -1.6607075e-08 -1.7595922e-08 -1.1726242e-08 -395.13302 0 1745691 -395.13302 -395.13302 1.4776964e-09 2.7346395e-09 -1.4724494e-09 3.1708991e-09 -395.13302 0 Loop time of 1.8772 on 1 procs for 1033 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131788818 -395.133015984 -395.133015984 Force two-norm initial, final = 0.401298 5.55796e-12 Force max component initial, final = 0.270761 3.80825e-12 Final line search alpha, max atom move = 1 3.80825e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5681 | 1.5681 | 1.5681 | 0.0 | 83.54 Neigh | 0.051752 | 0.051752 | 0.051752 | 0.0 | 2.76 Comm | 0.048912 | 0.048912 | 0.048912 | 0.0 | 2.61 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.2072 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 80 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 : 1745691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745691 -395.16769 -395.16769 -238.19397 -209.18704 -187.99986 -317.395 -395.16769 0 1745700 -395.16916 -395.16916 29.961523 49.040937 125.53416 -84.690522 -395.16916 0 1745800 -395.16949 -395.16949 9.4266004 17.221423 1.8510039 9.2073742 -395.16949 0 1745900 -395.1695 -395.1695 1.614456 0.44734801 1.5866112 2.8094087 -395.1695 0 1746000 -395.1695 -395.1695 0.57505588 1.2481306 0.068050767 0.40898624 -395.1695 0 1746100 -395.1695 -395.1695 0.16415123 0.19391564 0.2152707 0.083267357 -395.1695 0 1746200 -395.1695 -395.1695 -0.0013511725 0.0055170151 0.0034931217 -0.013063654 -395.1695 0 1746300 -395.1695 -395.1695 -0.00033610183 -0.0011521586 -0.00032109515 0.00046494827 -395.1695 0 1746400 -395.1695 -395.1695 -2.7098501e-07 -3.1534831e-07 2.5977216e-08 -5.2358394e-07 -395.1695 0 1746500 -395.1695 -395.1695 1.0573004e-09 2.9195702e-08 -1.6744592e-08 -9.279209e-09 -395.1695 0 1746600 -395.1695 -395.1695 -4.7710004e-09 -4.5544857e-09 -4.1442144e-09 -5.6143012e-09 -395.1695 0 1746651 -395.1695 -395.1695 3.1348076e-09 3.7989552e-09 1.7239209e-09 3.8815466e-09 -395.1695 0 Loop time of 1.333 on 1 procs for 960 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.167688822 -395.169499369 -395.169499369 Force two-norm initial, final = 0.52321 7.22281e-12 Force max component initial, final = 0.381124 4.66034e-12 Final line search alpha, max atom move = 1 4.66034e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.13 | 1.13 | 1.13 | 0.0 | 84.77 Neigh | 0.051351 | 0.051351 | 0.051351 | 0.0 | 3.85 Comm | 0.031354 | 0.031354 | 0.031354 | 0.0 | 2.35 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1191 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746651 -395.20338 -395.20338 -198.07292 -143.36352 -203.44327 -247.41197 -395.20338 0 1746700 -395.20428 -395.20428 30.113365 21.487312 41.916553 26.93623 -395.20428 0 1746800 -395.20433 -395.20433 -0.050867347 0.50658934 -0.04439144 -0.61479994 -395.20433 0 1746900 -395.20433 -395.20433 -0.096235254 -0.14777636 -0.12574739 -0.015182009 -395.20433 0 1747000 -395.20433 -395.20433 -0.066467693 -0.10414475 -0.075278677 -0.019979657 -395.20433 0 1747100 -395.20433 -395.20433 0.00013624173 -0.0032171365 0.0050507938 -0.0014249321 -395.20433 0 1747200 -395.20433 -395.20433 -5.1956027e-06 -1.0011716e-05 -5.6655416e-06 9.0449639e-08 -395.20433 0 1747300 -395.20433 -395.20433 -1.3054384e-06 -1.1764768e-06 -1.7565162e-06 -9.8332228e-07 -395.20433 0 1747400 -395.20433 -395.20433 2.2133704e-08 2.2426924e-08 8.1735468e-09 3.5800643e-08 -395.20433 0 1747500 -395.20433 -395.20433 -1.886439e-09 -3.1207396e-09 3.230154e-10 -2.8615927e-09 -395.20433 0 1747600 -395.20433 -395.20433 2.552073e-09 6.5268257e-10 4.5384952e-09 2.4650411e-09 -395.20433 0 1747616 -395.20433 -395.20433 8.4567407e-10 -4.9615971e-10 1.584126e-09 1.4490559e-09 -395.20433 0 Loop time of 1.97963 on 1 procs for 965 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.203380492 -395.2043282 -395.2043282 Force two-norm initial, final = 0.430948 3.24273e-12 Force max component initial, final = 0.296983 1.90117e-12 Final line search alpha, max atom move = 1 1.90117e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6897 | 1.6897 | 1.6897 | 0.0 | 85.35 Neigh | 0.045519 | 0.045519 | 0.045519 | 0.0 | 2.30 Comm | 0.030662 | 0.030662 | 0.030662 | 0.0 | 1.55 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.05 Other | | 0.2125 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1747616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747616 -395.22746 -395.22746 -157.58627 -83.962307 -195.06361 -193.73289 -395.22746 0 1747700 -395.22801 -395.22801 -1.1989598 -0.8661963 -1.3043837 -1.4262995 -395.22801 0 1747800 -395.22802 -395.22802 0.11951675 0.12746156 -0.016451704 0.24754041 -395.22802 0 1747900 -395.22802 -395.22802 0.025247866 -0.116095 0.10244488 0.089393712 -395.22802 0 1748000 -395.22802 -395.22802 -0.00053501706 0.0051120548 -0.011459207 0.0047421009 -395.22802 0 1748071 -395.22802 -395.22802 0.0098546313 0.003831221 0.013266363 0.01246631 -395.22802 0 Loop time of 1.21241 on 1 procs for 455 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227458174 -395.228022724 -395.228022724 Force two-norm initial, final = 0.351801 2.25476e-05 Force max component initial, final = 0.234083 1.59187e-05 Final line search alpha, max atom move = 1 1.59187e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 84.50 Neigh | 0.059273 | 0.059273 | 0.059273 | 0.0 | 4.89 Comm | 0.036442 | 0.036442 | 0.036442 | 0.0 | 3.01 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.05 Other | | 0.09162 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748071 -395.23698 -395.23698 -93.82717 15.695931 -158.24524 -138.9322 -395.23698 0 1748100 -395.23726 -395.23726 -11.15027 -6.3565906 -7.5460768 -19.548144 -395.23726 0 1748200 -395.2373 -395.2373 -0.49592999 -1.5772229 -0.64829123 0.73772418 -395.2373 0 1748300 -395.2373 -395.2373 -0.0065714585 -0.043674942 -0.018868509 0.042829076 -395.2373 0 1748400 -395.2373 -395.2373 -0.00051324155 -0.0020948964 0.0012118108 -0.000656639 -395.2373 0 1748500 -395.2373 -395.2373 3.3764603e-06 3.981671e-05 -3.2958708e-05 3.271379e-06 -395.2373 0 1748600 -395.2373 -395.2373 -1.0388736e-08 -6.3910572e-09 -4.1559418e-09 -2.0619208e-08 -395.2373 0 1748700 -395.2373 -395.2373 -7.9141276e-09 5.7009699e-09 -1.2273574e-08 -1.7169779e-08 -395.2373 0 1748718 -395.2373 -395.2373 -5.4945781e-09 -1.0313306e-08 2.955942e-10 -6.4660223e-09 -395.2373 0 Loop time of 1.53051 on 1 procs for 647 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.236981243 -395.237298733 -395.237298733 Force two-norm initial, final = 0.258154 1.47656e-11 Force max component initial, final = 0.189858 1.23703e-11 Final line search alpha, max atom move = 1 1.23703e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 83.22 Neigh | 0.0412 | 0.0412 | 0.0412 | 0.0 | 2.69 Comm | 0.097278 | 0.097278 | 0.097278 | 0.0 | 6.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.01387 | 0.01387 | 0.01387 | 0.0 | 0.91 Other | | 0.1043 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 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 : 1748718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748718 -395.23143 -395.23143 7.6319887 165.09726 -115.34828 -26.853008 -395.23143 0 1748800 -395.23151 -395.23151 -0.18463103 0.27206306 -0.21832721 -0.60762895 -395.23151 0 1748900 -395.23151 -395.23151 0.14860305 -0.072703225 0.26588977 0.2526226 -395.23151 0 1749000 -395.23151 -395.23151 0.17044075 0.20478088 0.36691943 -0.060378051 -395.23151 0 1749100 -395.23151 -395.23151 -0.011977871 -0.16375243 0.069618194 0.058200619 -395.23151 0 1749200 -395.23151 -395.23151 0.0011071976 0.001271556 0.0010366224 0.0010134144 -395.23151 0 1749300 -395.23151 -395.23151 -2.8950681e-06 -4.6491319e-06 5.2072215e-06 -9.2432939e-06 -395.23151 0 1749400 -395.23151 -395.23151 -2.0761639e-09 -2.6420134e-08 -9.4194235e-09 2.9611066e-08 -395.23151 0 1749500 -395.23151 -395.23151 -6.6981526e-09 2.304951e-08 -1.6832896e-08 -2.6311072e-08 -395.23151 0 1749556 -395.23151 -395.23151 -1.7219614e-09 -3.6863044e-09 -7.7835205e-10 -7.0122761e-10 -395.23151 0 Loop time of 1.99994 on 1 procs for 838 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.231431595 -395.231512251 -395.231512251 Force two-norm initial, final = 0.244385 6.74927e-12 Force max component initial, final = 0.198052 4.42098e-12 Final line search alpha, max atom move = 1 4.42098e-12 Iterations, force evaluations = 838 1675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 86.78 Neigh | 0.01412 | 0.01412 | 0.01412 | 0.0 | 0.71 Comm | 0.059865 | 0.059865 | 0.059865 | 0.0 | 2.99 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1892 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 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 : 1749556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749556 -395.20885 -395.20885 138.49324 329.21636 -69.484012 155.74737 -395.20885 0 1749600 -395.20933 -395.20933 -0.80766648 -5.1401337 3.3670933 -0.64995904 -395.20933 0 1749700 -395.20935 -395.20935 -0.27434987 0.30460196 0.45607087 -1.5837224 -395.20935 0 1749800 -395.20935 -395.20935 -0.23245282 -0.057368743 -0.32979011 -0.31019961 -395.20935 0 1749900 -395.20935 -395.20935 -0.31853276 -0.53400039 -0.16354434 -0.25805354 -395.20935 0 1750000 -395.20935 -395.20935 0.23969502 -0.20899597 0.47771605 0.45036499 -395.20935 0 1750100 -395.20935 -395.20935 -0.025765009 -0.087710558 -0.20397148 0.21438701 -395.20935 0 1750200 -395.20935 -395.20935 0.29539117 0.32393687 0.27058482 0.29165181 -395.20935 0 1750300 -395.20935 -395.20935 -0.00017198357 0.013602928 -0.002557941 -0.011560938 -395.20935 0 1750400 -395.20935 -395.20935 0.00010082761 -0.00014601965 0.0013034489 -0.00085494638 -395.20935 0 1750500 -395.20935 -395.20935 3.070205e-06 3.3645234e-06 1.160933e-06 4.6851584e-06 -395.20935 0 1750600 -395.20935 -395.20935 -2.2792281e-08 -6.185303e-08 -2.1771785e-08 1.5247972e-08 -395.20935 0 1750634 -395.20935 -395.20935 -5.4399066e-10 -1.9895284e-09 3.2339025e-09 -2.8763461e-09 -395.20935 0 Loop time of 2.7359 on 1 procs for 1078 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.208850961 -395.209353974 -395.209353974 Force two-norm initial, final = 0.448536 1.72126e-11 Force max component initial, final = 0.394933 4.09874e-12 Final line search alpha, max atom move = 1 4.09874e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3898 | 2.3898 | 2.3898 | 0.0 | 87.35 Neigh | 0.035107 | 0.035107 | 0.035107 | 0.0 | 1.28 Comm | 0.036944 | 0.036944 | 0.036944 | 0.0 | 1.35 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.05 Other | | 0.2725 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750634 -395.16985 -395.16985 243.8782 405.283 -13.464953 339.81655 -395.16985 0 1750700 -395.1718 -395.1718 -1.8999654 3.2519879 37.47178 -46.423664 -395.1718 0 1750800 -395.17184 -395.17184 1.9267063 1.9424809 1.0946859 2.742952 -395.17184 0 1750900 -395.17185 -395.17185 0.21039659 0.13302577 0.15864873 0.33951527 -395.17185 0 1751000 -395.17185 -395.17185 0.073935224 0.087335207 0.015978672 0.11849179 -395.17185 0 1751100 -395.17185 -395.17185 0.00075644804 0.023211624 -0.013793392 -0.0071488881 -395.17185 0 1751178 -395.17185 -395.17185 0.0061174946 0.0012451244 0.0077415091 0.0093658503 -395.17185 0 Loop time of 0.810917 on 1 procs for 544 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169853983 -395.171848137 -395.171848137 Force two-norm initial, final = 0.646618 1.47124e-05 Force max component initial, final = 0.486281 1.1239e-05 Final line search alpha, max atom move = 1 1.1239e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67229 | 0.67229 | 0.67229 | 0.0 | 82.91 Neigh | 0.044623 | 0.044623 | 0.044623 | 0.0 | 5.50 Comm | 0.020734 | 0.020734 | 0.020734 | 0.0 | 2.56 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.08 Other | | 0.0725 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751178 -395.1206 -395.1206 296.95678 388.32582 43.270596 459.27393 -395.1206 0 1751200 -395.12377 -395.12377 -88.379265 16.380036 -119.3955 -162.12234 -395.12377 0 1751300 -395.12426 -395.12426 -3.1991511 -11.905743 0.70703051 1.6012596 -395.12426 0 1751400 -395.12427 -395.12427 -0.064605103 -0.075591131 -0.067540375 -0.050683804 -395.12427 0 1751500 -395.12427 -395.12427 0.84808594 0.93935439 0.8281086 0.77679483 -395.12427 0 1751600 -395.12427 -395.12427 -6.462536e-07 -1.7516212e-05 1.8597801e-05 -3.0203498e-06 -395.12427 0 1751700 -395.12427 -395.12427 1.6046576e-07 1.406715e-07 1.806244e-07 1.6010138e-07 -395.12427 0 1751791 -395.12427 -395.12427 -2.4401806e-09 8.8841219e-10 -3.6038767e-09 -4.6050773e-09 -395.12427 0 Loop time of 1.11352 on 1 procs for 613 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12059506 -395.124269457 -395.124269457 Force two-norm initial, final = 0.74333 7.41502e-12 Force max component initial, final = 0.551272 5.52811e-12 Final line search alpha, max atom move = 1 5.52811e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86889 | 0.86889 | 0.86889 | 0.0 | 78.03 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 12.07 Comm | 0.024224 | 0.024224 | 0.024224 | 0.0 | 2.18 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.0852 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751791 -395.06697 -395.06697 239.59643 232.30506 57.209058 429.27516 -395.06697 0 1751800 -395.06938 -395.06938 -99.544129 -256.41319 -23.957566 -18.261629 -395.06938 0 1751900 -395.0703 -395.0703 -12.855927 -35.036655 12.464142 -15.995268 -395.0703 0 1752000 -395.07033 -395.07033 -3.0954045 -3.3793563 -2.4283286 -3.4785286 -395.07033 0 1752100 -395.07033 -395.07033 -0.22602385 -0.39469278 -0.27585176 -0.0075270008 -395.07033 0 1752200 -395.07033 -395.07033 -0.0069466792 -0.0074963348 -0.011351994 -0.0019917091 -395.07033 0 1752300 -395.07033 -395.07033 -2.5947744e-06 -8.4268129e-06 1.6326749e-06 -9.9018542e-07 -395.07033 0 1752400 -395.07033 -395.07033 -7.2686291e-06 -8.624372e-06 -1.2481485e-05 -7.0002993e-07 -395.07033 0 1752500 -395.07033 -395.07033 -3.671338e-08 -1.4551328e-08 -5.9124271e-08 -3.6464541e-08 -395.07033 0 1752600 -395.07033 -395.07033 -1.6929921e-09 -1.5214124e-08 1.7481873e-08 -7.3467258e-09 -395.07033 0 1752700 -395.07033 -395.07033 -5.2986231e-09 -1.0269639e-08 -2.464188e-09 -3.1620421e-09 -395.07033 0 1752702 -395.07033 -395.07033 3.3164894e-09 3.7014285e-09 2.9033147e-09 3.3447249e-09 -395.07033 0 Loop time of 2.25853 on 1 procs for 911 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066966361 -395.070326654 -395.070326654 Force two-norm initial, final = 0.613048 7.3787e-12 Force max component initial, final = 0.515517 4.4465e-12 Final line search alpha, max atom move = 1 4.4465e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8862 | 1.8862 | 1.8862 | 0.0 | 83.51 Neigh | 0.097761 | 0.097761 | 0.097761 | 0.0 | 4.33 Comm | 0.089141 | 0.089141 | 0.089141 | 0.0 | 3.95 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.04 Other | | 0.1842 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752702 -395.00829 -395.00829 138.6589 -7.1270641 60.06727 363.03648 -395.00829 0 1752800 -395.01115 -395.01115 -4.4174942 -14.272315 7.8454548 -6.8256224 -395.01115 0 1752900 -395.01115 -395.01115 0.05290351 0.42978995 -0.089253268 -0.18182615 -395.01115 0 1753000 -395.01115 -395.01115 0.36232452 0.29776958 0.37763849 0.41156549 -395.01115 0 1753100 -395.01115 -395.01115 -0.065844834 -0.0047630315 -0.18404907 -0.0087224054 -395.01115 0 1753200 -395.01115 -395.01115 0.0097025793 0.00059627312 0.010091822 0.018419642 -395.01115 0 1753300 -395.01115 -395.01115 -0.0019102109 0.0048726948 0.012318085 -0.022921413 -395.01115 0 1753400 -395.01115 -395.01115 -0.00013117365 0.0049550369 -0.010116452 0.0047678941 -395.01115 0 1753500 -395.01115 -395.01115 -1.0546211e-05 -1.118324e-05 -9.8842803e-06 -1.0571113e-05 -395.01115 0 1753600 -395.01115 -395.01115 -8.663549e-10 1.551389e-09 -1.2221998e-09 -2.9282539e-09 -395.01115 0 1753700 -395.01115 -395.01115 -1.9996877e-10 -1.9317522e-09 -3.0900741e-09 4.42192e-09 -395.01115 0 1753766 -395.01115 -395.01115 -7.7560916e-10 -3.1146686e-10 -8.6658682e-10 -1.1487738e-09 -395.01115 0 Loop time of 1.49435 on 1 procs for 1064 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.008287607 -395.011154681 -395.011154681 Force two-norm initial, final = 0.467595 1.99932e-12 Force max component initial, final = 0.436151 1.37996e-12 Final line search alpha, max atom move = 1 1.37996e-12 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 88.12 Neigh | 0.041068 | 0.041068 | 0.041068 | 0.0 | 2.75 Comm | 0.033621 | 0.033621 | 0.033621 | 0.0 | 2.25 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.07 Other | | 0.1015 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24084 ave 24084 max 24084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24084 Ave neighs/atom = 207.621 Neighbor list builds = 50 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 : 1753766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753766 -394.94694 -394.94694 78.581066 -196.08927 77.191143 354.64132 -394.94694 0 1753800 -394.95004 -394.95004 -27.185195 -45.556634 -26.934304 -9.0646456 -394.95004 0 1753900 -394.95025 -394.95025 -1.4809654 7.1221064 -16.264278 4.6992756 -394.95025 0 1754000 -394.95025 -394.95025 0.2490347 0.17828438 0.20469484 0.36412489 -394.95025 0 1754100 -394.95025 -394.95025 0.2520404 -0.16102509 0.66164694 0.25549936 -394.95025 0 1754200 -394.95025 -394.95025 -0.10356629 -0.12618681 -0.19093596 0.006423895 -394.95025 0 1754300 -394.95025 -394.95025 -1.5738244e-05 9.8017345e-06 2.2272518e-06 -5.9243718e-05 -394.95025 0 1754400 -394.95025 -394.95025 -6.7393735e-08 4.6811036e-07 -2.1024664e-07 -4.6004492e-07 -394.95025 0 1754500 -394.95025 -394.95025 1.0666875e-07 1.189301e-07 2.4376065e-07 -4.26845e-08 -394.95025 0 1754576 -394.95025 -394.95025 -5.0596149e-10 -1.0321151e-09 -2.4031122e-09 1.9173428e-09 -394.95025 0 Loop time of 1.22398 on 1 procs for 810 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.946938776 -394.950251725 -394.950251725 Force two-norm initial, final = 0.520465 4.6276e-12 Force max component initial, final = 0.426191 2.88809e-12 Final line search alpha, max atom move = 1 2.88809e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 88.18 Neigh | 0.032857 | 0.032857 | 0.032857 | 0.0 | 2.68 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 2.86 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.07 Other | | 0.07578 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 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 : 1754576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754576 -394.88824 -394.88824 61.961929 -214.55101 76.173027 324.26377 -394.88824 0 1754600 -394.89097 -394.89097 -44.903391 -80.549745 -19.970806 -34.189623 -394.89097 0 1754700 -394.89121 -394.89121 -0.3779032 -1.4793437 2.4765956 -2.1309615 -394.89121 0 1754800 -394.89122 -394.89122 -0.020337456 0.51726188 -0.58807031 0.0097960601 -394.89122 0 1754900 -394.89122 -394.89122 -0.0012924392 -0.00018217575 -0.0049184643 0.0012233225 -394.89122 0 1754913 -394.89122 -394.89122 0.0020871137 0.0021732592 0.0021652591 0.0019228228 -394.89122 0 Loop time of 0.719312 on 1 procs for 337 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.888239548 -394.891215617 -394.891215617 Force two-norm initial, final = 0.500757 5.6328e-06 Force max component initial, final = 0.389782 2.61402e-06 Final line search alpha, max atom move = 1 2.61402e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53643 | 0.53643 | 0.53643 | 0.0 | 74.58 Neigh | 0.10422 | 0.10422 | 0.10422 | 0.0 | 14.49 Comm | 0.013389 | 0.013389 | 0.013389 | 0.0 | 1.86 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.05 Other | | 0.06486 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 Neighbor list builds = 83 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 : 1754913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754913 -394.83404 -394.83404 87.016572 -116.15473 64.161767 313.04268 -394.83404 0 1755000 -394.83677 -394.83677 -2.8163205 -4.3123361 -4.3113405 0.17471517 -394.83677 0 1755100 -394.83679 -394.83679 -0.36799482 0.47692908 -0.66225209 -0.91866146 -394.83679 0 1755200 -394.83679 -394.83679 0.055855968 0.03954668 0.22913464 -0.10111341 -394.83679 0 1755300 -394.83679 -394.83679 0.0096177555 -0.020589984 0.061011915 -0.011568665 -394.83679 0 1755400 -394.83679 -394.83679 -1.3362695e-05 -3.3129756e-05 -4.4664447e-05 3.7706119e-05 -394.83679 0 1755500 -394.83679 -394.83679 -3.1645457e-05 -2.2851147e-05 -3.2064234e-05 -4.0020989e-05 -394.83679 0 1755600 -394.83679 -394.83679 1.3492613e-08 -3.9809286e-08 4.6409843e-08 3.3877282e-08 -394.83679 0 1755601 -394.83679 -394.83679 -6.6989545e-08 -3.3305483e-08 -7.005504e-08 -9.7608113e-08 -394.83679 0 Loop time of 0.974217 on 1 procs for 688 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.83404313 -394.836787692 -394.836787692 Force two-norm initial, final = 0.435914 1.71734e-10 Force max component initial, final = 0.376375 1.17343e-10 Final line search alpha, max atom move = 1 1.17343e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82223 | 0.82223 | 0.82223 | 0.0 | 84.40 Neigh | 0.051828 | 0.051828 | 0.051828 | 0.0 | 5.32 Comm | 0.022981 | 0.022981 | 0.022981 | 0.0 | 2.36 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.07636 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24079 ave 24079 max 24079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24079 Ave neighs/atom = 207.578 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 : 1755601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755601 -394.78678 -394.78678 114.36514 -42.271308 55.091923 330.2748 -394.78678 0 1755700 -394.78953 -394.78953 4.201069 11.460352 -6.6039172 7.7467723 -394.78953 0 1755800 -394.78954 -394.78954 0.28241452 0.68352139 0.026084807 0.13763735 -394.78954 0 1755900 -394.78954 -394.78954 -0.44167285 -0.30795521 -0.055448586 -0.96161476 -394.78954 0 1756000 -394.78954 -394.78954 -0.067737407 -0.30055835 0.010888205 0.086457922 -394.78954 0 1756100 -394.78954 -394.78954 -0.02242899 -0.031288301 -0.020279742 -0.015718928 -394.78954 0 1756200 -394.78954 -394.78954 -0.021131832 -0.010894976 -0.029697575 -0.022802944 -394.78954 0 1756300 -394.78954 -394.78954 -0.002258478 0.0013795219 -0.0051477614 -0.0030071946 -394.78954 0 1756322 -394.78954 -394.78954 -0.0044564257 -0.0084535688 0.010075629 -0.014991337 -394.78954 0 Loop time of 1.02712 on 1 procs for 721 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786779589 -394.789544256 -394.789544256 Force two-norm initial, final = 0.432944 2.40529e-05 Force max component initial, final = 0.39719 1.80277e-05 Final line search alpha, max atom move = 1 1.80277e-05 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85753 | 0.85753 | 0.85753 | 0.0 | 83.49 Neigh | 0.045861 | 0.045861 | 0.045861 | 0.0 | 4.46 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 2.45 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.07 Other | | 0.09769 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24051 ave 24051 max 24051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24051 Ave neighs/atom = 207.336 Neighbor list builds = 92 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 : 1756322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756322 -394.7482 -394.7482 133.87019 5.7159134 43.243767 352.65088 -394.7482 0 1756400 -394.75081 -394.75081 0.69316003 0.89822882 -0.15974637 1.3409976 -394.75081 0 1756500 -394.75089 -394.75089 -0.17506724 0.33968439 -0.32730508 -0.53758103 -394.75089 0 1756600 -394.75089 -394.75089 -0.68659154 -0.99709467 -0.30844282 -0.75423712 -394.75089 0 1756700 -394.75089 -394.75089 0.1266172 0.23146454 -0.015764183 0.16415125 -394.75089 0 1756800 -394.75089 -394.75089 0.25528848 0.23778741 0.10741732 0.42066069 -394.75089 0 1756900 -394.75089 -394.75089 0.039399003 0.12789749 0.015649182 -0.025349665 -394.75089 0 1757000 -394.75089 -394.75089 0.062143483 0.043480196 0.162044 -0.019093744 -394.75089 0 1757100 -394.75089 -394.75089 -0.0031698134 0.002179554 -0.0057004141 -0.0059885802 -394.75089 0 1757200 -394.75089 -394.75089 -0.00096626795 -0.014816511 0.011017708 0.00089999867 -394.75089 0 1757300 -394.75089 -394.75089 -0.00068709613 -0.00054898322 -0.00062788507 -0.0008844201 -394.75089 0 1757400 -394.75089 -394.75089 -8.2152034e-07 -1.4626879e-06 1.9383158e-06 -2.9401889e-06 -394.75089 0 1757500 -394.75089 -394.75089 3.9589934e-09 2.0963443e-08 4.559126e-09 -1.3645589e-08 -394.75089 0 1757596 -394.75089 -394.75089 -7.3620348e-09 -1.0837248e-08 -7.2215355e-09 -4.027321e-09 -394.75089 0 Loop time of 2.33978 on 1 procs for 1274 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748198014 -394.75089499 -394.75089499 Force two-norm initial, final = 0.451458 1.70527e-11 Force max component initial, final = 0.424218 1.30417e-11 Final line search alpha, max atom move = 1 1.30417e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 85.95 Neigh | 0.040135 | 0.040135 | 0.040135 | 0.0 | 1.72 Comm | 0.096901 | 0.096901 | 0.096901 | 0.0 | 4.14 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.06 Other | | 0.19 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 80 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 : 1757596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757596 -394.71897 -394.71897 142.31352 35.856037 26.357889 364.72662 -394.71897 0 1757600 -394.71924 -394.71924 -104.75121 -236.01097 -250.63078 172.38813 -394.71924 0 1757700 -394.72135 -394.72135 -2.4725253 -1.8796521 -4.195726 -1.342198 -394.72135 0 1757800 -394.72137 -394.72137 0.81619925 -2.053097 1.3435936 3.1581011 -394.72137 0 1757900 -394.72137 -394.72137 0.0085161518 -0.051843451 0.055607129 0.021784777 -394.72137 0 1758000 -394.72137 -394.72137 0.65841878 0.51189098 0.68754487 0.77582048 -394.72137 0 1758100 -394.72137 -394.72137 -0.010494155 0.039901799 -0.058589561 -0.012794702 -394.72137 0 1758200 -394.72137 -394.72137 -7.5143001e-05 0.00097650459 -0.0014767247 0.00027479112 -394.72137 0 1758300 -394.72137 -394.72137 6.7915061e-08 5.0213794e-05 -5.6374914e-05 6.3648651e-06 -394.72137 0 1758400 -394.72137 -394.72137 -3.7555037e-08 1.4427003e-07 -1.6631214e-07 -9.0623005e-08 -394.72137 0 1758500 -394.72137 -394.72137 -1.5689149e-08 -2.2378755e-08 -3.07332e-08 6.0445086e-09 -394.72137 0 1758553 -394.72137 -394.72137 -1.2864015e-08 -4.1564892e-09 -1.4535895e-08 -1.9899662e-08 -394.72137 0 Loop time of 1.61946 on 1 procs for 957 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718970462 -394.721365697 -394.721365697 Force two-norm initial, final = 0.461425 3.16159e-11 Force max component initial, final = 0.438877 2.39443e-11 Final line search alpha, max atom move = 1 2.39443e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3329 | 1.3329 | 1.3329 | 0.0 | 82.31 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 6.33 Comm | 0.035543 | 0.035543 | 0.035543 | 0.0 | 2.19 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.07 Other | | 0.1472 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 72 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 : 1758553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758553 -394.69881 -394.69881 133.47403 48.184332 5.3610995 346.87665 -394.69881 0 1758600 -394.70053 -394.70053 20.169064 2.7617246 34.893208 22.852258 -394.70053 0 1758700 -394.70062 -394.70062 0.78532418 0.05542864 1.1308486 1.1696953 -394.70062 0 1758800 -394.70062 -394.70062 1.1599782 2.1013792 1.0381801 0.34037545 -394.70062 0 1758900 -394.70062 -394.70062 0.3263101 0.099496209 0.22498841 0.65444567 -394.70062 0 1759000 -394.70062 -394.70062 0.045119189 -0.046410246 0.094504072 0.08726374 -394.70062 0 1759100 -394.70062 -394.70062 0.00044068794 0.0010112091 0.00027981788 3.1036825e-05 -394.70062 0 1759200 -394.70062 -394.70062 5.1832541e-05 0.00032866255 -2.4122608e-05 -0.00014904231 -394.70062 0 1759300 -394.70062 -394.70062 -5.551222e-08 6.1867101e-10 -8.3816385e-08 -8.3338945e-08 -394.70062 0 1759373 -394.70062 -394.70062 6.9460595e-09 -4.9150177e-09 9.6403509e-09 1.6112845e-08 -394.70062 0 Loop time of 1.14451 on 1 procs for 820 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698806216 -394.700617658 -394.700617658 Force two-norm initial, final = 0.435784 2.39297e-11 Force max component initial, final = 0.417525 1.93933e-11 Final line search alpha, max atom move = 1 1.93933e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94983 | 0.94983 | 0.94983 | 0.0 | 82.99 Neigh | 0.071755 | 0.071755 | 0.071755 | 0.0 | 6.27 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 2.68 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.08 Other | | 0.09113 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 82 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 : 1759373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759373 -394.68631 -394.68631 107.22092 47.817493 -13.998761 287.84404 -394.68631 0 1759400 -394.68728 -394.68728 -8.2697442 14.667102 -12.00805 -27.468284 -394.68728 0 1759500 -394.68739 -394.68739 0.14216481 1.5943301 -0.35699958 -0.8108361 -394.68739 0 1759600 -394.6874 -394.6874 -0.39598305 -0.38672759 -0.46648928 -0.33473228 -394.6874 0 1759700 -394.6874 -394.6874 -0.0093666541 0.081690098 -0.058176829 -0.051613231 -394.6874 0 1759800 -394.6874 -394.6874 -4.4496554e-05 -1.7287109e-05 -7.4736488e-05 -4.1466065e-05 -394.6874 0 1759885 -394.6874 -394.6874 -4.6248709e-08 4.9554989e-07 -7.1889384e-07 8.4597819e-08 -394.6874 0 Loop time of 1.1021 on 1 procs for 512 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686310692 -394.687396719 -394.687396719 Force two-norm initial, final = 0.361286 1.23398e-09 Force max component initial, final = 0.346564 8.65799e-10 Final line search alpha, max atom move = 1 8.65799e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97218 | 0.97218 | 0.97218 | 0.0 | 88.21 Neigh | 0.039579 | 0.039579 | 0.039579 | 0.0 | 3.59 Comm | 0.034295 | 0.034295 | 0.034295 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.05 Other | | 0.05536 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 76 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 : 1759885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759885 -394.67941 -394.67941 71.588398 43.566127 -25.527394 196.72646 -394.67941 0 1759900 -394.67977 -394.67977 -3.9529069 -6.6422089 -10.218189 5.0016767 -394.67977 0 1760000 -394.67987 -394.67987 -0.19498532 -4.4981283 3.7797713 0.1334011 -394.67987 0 1760100 -394.67987 -394.67987 1.1611241 -0.81042543 1.6576192 2.6361785 -394.67987 0 1760200 -394.67987 -394.67987 -0.01657701 -0.011859857 0.0097546608 -0.047625834 -394.67987 0 1760300 -394.67987 -394.67987 3.4666726e-06 8.4105133e-05 -6.4664634e-05 -9.0404815e-06 -394.67987 0 1760400 -394.67987 -394.67987 1.5379898e-08 -3.6046786e-08 1.2095748e-07 -3.8771001e-08 -394.67987 0 Loop time of 0.761352 on 1 procs for 515 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.67940508 -394.679874817 -394.679874817 Force two-norm initial, final = 0.250228 1.91461e-10 Force max component initial, final = 0.236908 1.45695e-10 Final line search alpha, max atom move = 1 1.45695e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6305 | 0.6305 | 0.6305 | 0.0 | 82.81 Neigh | 0.031772 | 0.031772 | 0.031772 | 0.0 | 4.17 Comm | 0.043151 | 0.043151 | 0.043151 | 0.0 | 5.67 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.07 Other | | 0.05526 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24069 ave 24069 max 24069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24069 Ave neighs/atom = 207.491 Neighbor list builds = 58 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 : 1760400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760400 -394.67649 -394.67649 32.727964 36.391866 -29.918972 91.710999 -394.67649 0 1760500 -394.6766 -394.6766 -2.368604 -2.3089973 -0.3508582 -4.4459564 -394.6766 0 1760600 -394.6766 -394.6766 -0.34199668 -0.39406954 -0.24537508 -0.38654541 -394.6766 0 1760700 -394.6766 -394.6766 -0.048302574 0.0038728421 -0.10901202 -0.039768547 -394.6766 0 1760800 -394.6766 -394.6766 -0.0033601854 -0.01661546 -0.00075253308 0.0072874367 -394.6766 0 1760900 -394.6766 -394.6766 -0.029891173 -0.026448795 -0.015458192 -0.047766533 -394.6766 0 1761000 -394.6766 -394.6766 -0.0036090499 -0.0094149823 -0.0025426218 0.0011304543 -394.6766 0 1761100 -394.6766 -394.6766 -3.1885169e-05 -6.9510701e-05 0.00014422891 -0.00017037371 -394.6766 0 1761200 -394.6766 -394.6766 -3.9666133e-07 -1.9912094e-07 -4.3447011e-07 -5.5639294e-07 -394.6766 0 1761232 -394.6766 -394.6766 1.1453146e-09 -5.0467359e-11 5.7466108e-09 -2.2601995e-09 -394.6766 0 Loop time of 1.42662 on 1 procs for 832 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676492849 -394.676596943 -394.676596943 Force two-norm initial, final = 0.126438 2.80778e-11 Force max component initial, final = 0.110458 7.37687e-12 Final line search alpha, max atom move = 1 7.37687e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 84.63 Neigh | 0.04175 | 0.04175 | 0.04175 | 0.0 | 2.93 Comm | 0.029243 | 0.029243 | 0.029243 | 0.0 | 2.05 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.07 Other | | 0.1471 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761232 -394.67708 -394.67708 -3.7555333 32.166123 -29.167556 -14.265167 -394.67708 0 1761300 -394.6771 -394.6771 -0.080132784 -0.32370491 0.25964011 -0.17633354 -394.6771 0 1761400 -394.6771 -394.6771 0.0074121136 -0.14920328 0.29044002 -0.11900041 -394.6771 0 1761500 -394.6771 -394.6771 0.015905286 0.015448807 0.016227911 0.01603914 -394.6771 0 1761600 -394.6771 -394.6771 2.3353694e-08 -1.2404572e-06 -1.884115e-06 3.1946333e-06 -394.6771 0 1761700 -394.6771 -394.6771 2.3086957e-08 1.2587946e-08 3.5558902e-08 2.1114023e-08 -394.6771 0 1761800 -394.6771 -394.6771 -1.5280516e-09 -1.3361852e-09 -2.3194226e-09 -9.2854695e-10 -394.6771 0 1761840 -394.6771 -394.6771 -1.2209787e-09 -2.080469e-09 -2.2354859e-10 -1.3589186e-09 -394.6771 0 Loop time of 1.05508 on 1 procs for 608 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677084703 -394.677104745 -394.677104745 Force two-norm initial, final = 0.0560255 3.9054e-12 Force max component initial, final = 0.0387437 2.50574e-12 Final line search alpha, max atom move = 1 2.50574e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93488 | 0.93488 | 0.93488 | 0.0 | 88.61 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 1.74 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 1.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.06 Other | | 0.08135 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24026 Ave neighs/atom = 207.121 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 : 1761840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761840 -394.6816 -394.6816 -42.387153 24.070681 -29.062184 -122.16996 -394.6816 0 1761900 -394.68181 -394.68181 -2.5926896 -4.8088237 -2.6536067 -0.3156385 -394.68181 0 1762000 -394.68182 -394.68182 0.012561703 -0.048246257 0.097480922 -0.011549557 -394.68182 0 1762100 -394.68182 -394.68182 -0.10758905 -0.15180213 -0.26875619 0.097791175 -394.68182 0 1762200 -394.68182 -394.68182 -0.18052598 -0.39230731 0.44140852 -0.59067917 -394.68182 0 1762300 -394.68182 -394.68182 0.36049997 0.47293237 0.29330467 0.31526286 -394.68182 0 1762400 -394.68182 -394.68182 -0.064332959 -0.07627345 -0.050853907 -0.065871519 -394.68182 0 1762500 -394.68182 -394.68182 0.0052407042 0.0051764691 0.0021617211 0.0083839225 -394.68182 0 1762600 -394.68182 -394.68182 5.2252016e-05 0.0001011231 1.9127873e-05 3.650507e-05 -394.68182 0 1762700 -394.68182 -394.68182 -7.884206e-07 -1.043034e-06 -9.0492142e-07 -4.1730643e-07 -394.68182 0 1762800 -394.68182 -394.68182 -3.6853811e-07 -2.1762309e-07 -1.9887357e-07 -6.8911766e-07 -394.68182 0 1762900 -394.68182 -394.68182 -3.8668608e-09 -7.3019175e-09 -4.910712e-09 6.1204721e-10 -394.68182 0 1762917 -394.68182 -394.68182 7.916864e-09 -8.9390404e-09 9.3131901e-09 2.3376442e-08 -394.68182 0 Loop time of 1.58207 on 1 procs for 1077 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681603055 -394.681823536 -394.681823536 Force two-norm initial, final = 0.158029 3.3156e-11 Force max component initial, final = 0.147151 2.81575e-11 Final line search alpha, max atom move = 1 2.81575e-11 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 81.20 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 7.14 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 2.16 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.07 Other | | 0.1488 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 60 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 : 1762917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762917 -394.69148 -394.69148 -82.573185 12.402419 -32.014719 -228.10725 -394.69148 0 1763000 -394.69218 -394.69218 -13.587088 7.9492468 -35.762872 -12.947639 -394.69218 0 1763100 -394.6922 -394.6922 -0.32210933 -0.46110997 -0.27796107 -0.22725693 -394.6922 0 1763200 -394.6922 -394.6922 -0.23599862 -0.29645683 -0.27011886 -0.14142017 -394.6922 0 1763300 -394.6922 -394.6922 -0.0241438 -0.024111974 -0.019982177 -0.028337248 -394.6922 0 1763372 -394.6922 -394.6922 -2.9645432e-05 -9.5469992e-05 -3.9237161e-05 4.5770858e-05 -394.6922 0 Loop time of 0.989605 on 1 procs for 455 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691475424 -394.692204771 -394.692204771 Force two-norm initial, final = 0.284864 1.25675e-06 Force max component initial, final = 0.274725 2.57241e-07 Final line search alpha, max atom move = 1 2.57241e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83579 | 0.83579 | 0.83579 | 0.0 | 84.46 Neigh | 0.040577 | 0.040577 | 0.040577 | 0.0 | 4.10 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 1.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.05 Other | | 0.09555 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24046 ave 24046 max 24046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24046 Ave neighs/atom = 207.293 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763372 -394.70914 -394.70914 -125.10015 -7.4035684 -40.92852 -326.96837 -394.70914 0 1763400 -394.7105 -394.7105 -45.0301 -71.954183 -17.286767 -45.849348 -394.7105 0 1763500 -394.71069 -394.71069 0.89034034 0.88552864 1.0121382 0.77335423 -394.71069 0 1763600 -394.71069 -394.71069 0.33201081 0.89223392 -0.07925346 0.18305196 -394.71069 0 1763700 -394.71069 -394.71069 0.32167431 0.40169423 0.55957445 0.0037542509 -394.71069 0 1763800 -394.71069 -394.71069 -0.20612327 -0.15383592 -0.24194181 -0.22259209 -394.71069 0 1763900 -394.71069 -394.71069 -0.031304019 0.089051801 -0.08431899 -0.098644867 -394.71069 0 1764000 -394.71069 -394.71069 0.024634424 0.031624404 0.044616373 -0.0023375042 -394.71069 0 1764100 -394.71069 -394.71069 0.0017979274 0.0023372165 -0.003742727 0.0067992926 -394.71069 0 1764200 -394.71069 -394.71069 1.658382e-05 5.9869667e-05 4.073682e-05 -5.0855027e-05 -394.71069 0 1764300 -394.71069 -394.71069 4.6392932e-07 2.5196951e-06 2.7217614e-06 -3.8496686e-06 -394.71069 0 1764400 -394.71069 -394.71069 9.439461e-08 8.3192731e-08 9.191608e-08 1.0807502e-07 -394.71069 0 1764500 -394.71069 -394.71069 2.8589753e-09 -2.3927578e-10 6.0909786e-09 2.725223e-09 -394.71069 0 1764580 -394.71069 -394.71069 2.1158938e-10 -4.8635422e-10 -6.4936211e-11 1.1860586e-09 -394.71069 0 Loop time of 1.92555 on 1 procs for 1208 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709141814 -394.710689141 -394.710689141 Force two-norm initial, final = 0.407206 1.69328e-12 Force max component initial, final = 0.393721 1.42831e-12 Final line search alpha, max atom move = 1 1.42831e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6436 | 1.6436 | 1.6436 | 0.0 | 85.36 Neigh | 0.072645 | 0.072645 | 0.072645 | 0.0 | 3.77 Comm | 0.056576 | 0.056576 | 0.056576 | 0.0 | 2.94 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.07 Other | | 0.1512 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 58 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 : 1764580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764580 -394.73751 -394.73751 -167.74403 -32.044775 -56.141828 -415.04549 -394.73751 0 1764600 -394.73965 -394.73965 7.7492007 3.8284086 19.166098 0.25309499 -394.73965 0 1764700 -394.74008 -394.74008 -0.71942078 -0.80751526 -0.63993325 -0.71081383 -394.74008 0 1764800 -394.74009 -394.74009 0.046589786 0.056604058 -0.21108145 0.29424675 -394.74009 0 1764900 -394.74009 -394.74009 0.22421764 0.28021663 0.56647674 -0.17404044 -394.74009 0 1765000 -394.74009 -394.74009 0.11661925 0.23375753 -0.054323846 0.17042406 -394.74009 0 1765100 -394.74009 -394.74009 0.34515789 0.047649409 0.6854085 0.30241575 -394.74009 0 1765200 -394.74009 -394.74009 0.13010946 0.32882309 0.027436097 0.0340692 -394.74009 0 1765300 -394.74009 -394.74009 0.28208395 0.31217478 0.32480942 0.20926765 -394.74009 0 1765400 -394.74009 -394.74009 1.583831e-05 0.00024221702 0.00070823034 -0.00090293243 -394.74009 0 1765500 -394.74009 -394.74009 2.9966144e-05 0.000677067 -0.00041268698 -0.00017448158 -394.74009 0 1765600 -394.74009 -394.74009 2.3605941e-06 2.0747233e-06 -7.4584811e-07 5.7529071e-06 -394.74009 0 1765700 -394.74009 -394.74009 3.5165222e-06 1.6292277e-06 5.2262324e-06 3.6941063e-06 -394.74009 0 1765711 -394.74009 -394.74009 3.3518628e-10 -1.3868188e-09 3.5968967e-09 -1.2045191e-09 -394.74009 0 Loop time of 2.33739 on 1 procs for 1131 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.737511892 -394.740091638 -394.740091638 Force two-norm initial, final = 0.519371 2.80424e-11 Force max component initial, final = 0.499645 7.36015e-12 Final line search alpha, max atom move = 1 7.36015e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0382 | 2.0382 | 2.0382 | 0.0 | 87.20 Neigh | 0.053176 | 0.053176 | 0.053176 | 0.0 | 2.28 Comm | 0.047327 | 0.047327 | 0.047327 | 0.0 | 2.02 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.05 Other | | 0.1971 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24075 ave 24075 max 24075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24075 Ave neighs/atom = 207.543 Neighbor list builds = 114 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765711 -394.77938 -394.77938 -198.58524 -41.306785 -71.877757 -482.57117 -394.77938 0 1765800 -394.78285 -394.78285 -12.326557 17.742924 -21.513795 -33.208801 -394.78285 0 1765900 -394.7829 -394.7829 0.9812867 -1.3710027 2.1237132 2.1911497 -394.7829 0 1766000 -394.7829 -394.7829 0.10699034 0.085070042 0.21291946 0.022981501 -394.7829 0 1766100 -394.7829 -394.7829 0.03561163 0.02253272 -0.095522843 0.17982501 -394.7829 0 1766200 -394.7829 -394.7829 -0.001900181 -0.0018720051 -0.0019851832 -0.0018433545 -394.7829 0 1766300 -394.7829 -394.7829 -2.450728e-05 -2.6902141e-05 -1.2049217e-05 -3.4570484e-05 -394.7829 0 1766400 -394.7829 -394.7829 -2.038197e-07 -1.1870719e-06 1.5302797e-06 -9.5466693e-07 -394.7829 0 1766500 -394.7829 -394.7829 -9.82218e-08 -1.5121238e-08 -1.8155911e-07 -9.7985057e-08 -394.7829 0 1766600 -394.7829 -394.7829 4.2262617e-09 5.0996026e-09 4.3962319e-09 3.1829505e-09 -394.7829 0 1766629 -394.7829 -394.7829 -1.3736113e-09 -1.6549542e-09 -1.6150176e-09 -8.5086219e-10 -394.7829 0 Loop time of 1.7052 on 1 procs for 918 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779379551 -394.78289818 -394.78289818 Force two-norm initial, final = 0.606043 3.25306e-12 Force max component initial, final = 0.580727 1.99067e-12 Final line search alpha, max atom move = 1 1.99067e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4654 | 1.4654 | 1.4654 | 0.0 | 85.93 Neigh | 0.056816 | 0.056816 | 0.056816 | 0.0 | 3.33 Comm | 0.037289 | 0.037289 | 0.037289 | 0.0 | 2.19 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.06 Other | | 0.1444 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 88 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 : 1766629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766629 -394.83614 -394.83614 -206.30377 -22.490709 -81.485083 -514.93551 -394.83614 0 1766700 -394.84001 -394.84001 -41.879672 -70.535152 -13.196036 -41.907828 -394.84001 0 1766800 -394.84013 -394.84013 1.6198561 1.1234385 1.2761901 2.4599397 -394.84013 0 1766900 -394.84014 -394.84014 -0.040723039 0.03164158 -0.17276797 0.018957272 -394.84014 0 1767000 -394.84014 -394.84014 0.0074293524 -0.032100045 0.013206316 0.041181787 -394.84014 0 1767100 -394.84014 -394.84014 1.5002481e-05 0.00071980423 -0.00084586976 0.00017107297 -394.84014 0 1767200 -394.84014 -394.84014 1.0787003e-06 8.1000266e-07 3.9383201e-06 -1.5122218e-06 -394.84014 0 1767300 -394.84014 -394.84014 -4.8457977e-08 -4.7654514e-08 -3.1423227e-08 -6.629619e-08 -394.84014 0 1767400 -394.84014 -394.84014 1.1247211e-09 3.1413386e-09 5.3784368e-10 -3.0501897e-10 -394.84014 0 1767404 -394.84014 -394.84014 5.8914552e-09 -3.3129031e-09 3.3153528e-09 1.7671916e-08 -394.84014 0 Loop time of 2.23763 on 1 procs for 775 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.836143922 -394.840136441 -394.840136441 Force two-norm initial, final = 0.647025 2.22096e-11 Force max component initial, final = 0.61942 2.12596e-11 Final line search alpha, max atom move = 1 2.12596e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8996 | 1.8996 | 1.8996 | 0.0 | 84.89 Neigh | 0.12613 | 0.12613 | 0.12613 | 0.0 | 5.64 Comm | 0.064364 | 0.064364 | 0.064364 | 0.0 | 2.88 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.04 Other | | 0.1464 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767404 -394.90662 -394.90662 -188.82954 31.743578 -84.500814 -513.73137 -394.90662 0 1767500 -394.91056 -394.91056 2.058326 -11.226197 14.223107 3.1780678 -394.91056 0 1767600 -394.91061 -394.91061 0.33353433 0.30856288 0.37937096 0.31266914 -394.91061 0 1767700 -394.91061 -394.91061 -0.44738024 -0.22917279 -0.66611232 -0.4468556 -394.91061 0 1767800 -394.91061 -394.91061 0.32978256 0.393661 0.30100978 0.2946769 -394.91061 0 1767900 -394.91061 -394.91061 0.00058301402 0.0013583559 -0.0011826382 0.0015733244 -394.91061 0 1768000 -394.91061 -394.91061 1.7894521e-05 1.5448209e-05 2.0403335e-05 1.7832018e-05 -394.91061 0 1768100 -394.91061 -394.91061 1.3984432e-08 2.6989716e-08 -6.6416721e-09 2.1605252e-08 -394.91061 0 1768200 -394.91061 -394.91061 -7.8342428e-11 -1.4817727e-09 3.3716297e-09 -2.1248843e-09 -394.91061 0 1768204 -394.91061 -394.91061 -9.4667025e-09 -1.4662669e-08 -4.897879e-09 -8.8395596e-09 -394.91061 0 Loop time of 2.15021 on 1 procs for 800 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906616588 -394.910608802 -394.910608802 Force two-norm initial, final = 0.64805 2.45319e-11 Force max component initial, final = 0.61772 1.76216e-11 Final line search alpha, max atom move = 1 1.76216e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7836 | 1.7836 | 1.7836 | 0.0 | 82.95 Neigh | 0.14873 | 0.14873 | 0.14873 | 0.0 | 6.92 Comm | 0.073823 | 0.073823 | 0.073823 | 0.0 | 3.43 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.05 Other | | 0.1428 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24120 ave 24120 max 24120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24120 Ave neighs/atom = 207.931 Neighbor list builds = 107 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 : 1768204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768204 -394.98719 -394.98719 -153.23003 128.15236 -88.115297 -499.72717 -394.98719 0 1768300 -394.99108 -394.99108 -0.25489192 -2.8202953 -0.33964144 2.395261 -394.99108 0 1768400 -394.99109 -394.99109 0.27004058 0.24523413 -0.082031808 0.64691943 -394.99109 0 1768500 -394.99109 -394.99109 0.24781399 0.34280642 0.22741435 0.1732212 -394.99109 0 1768600 -394.99109 -394.99109 -0.18547653 -0.21579523 -0.2498339 -0.090800458 -394.99109 0 1768700 -394.99109 -394.99109 -0.093451218 0.109487 -0.078200144 -0.31164051 -394.99109 0 1768800 -394.99109 -394.99109 -0.076465332 -0.25697829 -0.046839599 0.07442189 -394.99109 0 1768900 -394.99109 -394.99109 -0.022462689 -0.049424039 0.014879598 -0.032843625 -394.99109 0 1769000 -394.99109 -394.99109 0.00093350532 0.001087407 0.0009684394 0.00074466957 -394.99109 0 1769100 -394.99109 -394.99109 -1.3380939e-05 -1.1473747e-05 -4.1390989e-06 -2.4529969e-05 -394.99109 0 1769200 -394.99109 -394.99109 -3.6183391e-06 -1.8817014e-06 -9.8427404e-06 8.6942446e-07 -394.99109 0 1769300 -394.99109 -394.99109 3.012848e-08 2.7917193e-07 -2.3845634e-07 4.9669847e-08 -394.99109 0 1769353 -394.99109 -394.99109 4.356327e-09 -4.9309693e-09 7.9847502e-10 1.7201475e-08 -394.99109 0 Loop time of 2.28959 on 1 procs for 1149 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98718647 -394.991085843 -394.991085843 Force two-norm initial, final = 0.650165 2.20006e-11 Force max component initial, final = 0.600669 2.0681e-11 Final line search alpha, max atom move = 1 2.0681e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9722 | 1.9722 | 1.9722 | 0.0 | 86.14 Neigh | 0.051733 | 0.051733 | 0.051733 | 0.0 | 2.26 Comm | 0.088525 | 0.088525 | 0.088525 | 0.0 | 3.87 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.06 Other | | 0.1755 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23944 ave 23944 max 23944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23944 Ave neighs/atom = 206.414 Neighbor list builds = 86 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 : 1769353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769353 -395.07304 -395.07304 -134.63054 200.99071 -97.104965 -507.77735 -395.07304 0 1769400 -395.07701 -395.07701 24.129641 -13.012857 54.516297 30.885484 -395.07701 0 1769500 -395.07713 -395.07713 0.057740805 -0.45259761 0.3785762 0.24724382 -395.07713 0 1769600 -395.07713 -395.07713 0.33286426 0.29046963 1.0117203 -0.30359715 -395.07713 0 1769700 -395.07713 -395.07713 -0.039366178 -0.16861404 -0.096605927 0.14712144 -395.07713 0 1769800 -395.07713 -395.07713 0.0039875904 0.0037084387 0.001400846 0.0068534864 -395.07713 0 1769900 -395.07713 -395.07713 -0.00023799803 -0.00042884143 -0.00080073695 0.00051558428 -395.07713 0 1770000 -395.07713 -395.07713 -0.00016343171 -9.7404185e-05 -3.2153053e-05 -0.00036073788 -395.07713 0 1770100 -395.07713 -395.07713 -2.1173819e-06 -2.569882e-06 -2.2810683e-06 -1.5011956e-06 -395.07713 0 1770200 -395.07713 -395.07713 -6.3025355e-09 -1.9246754e-08 -1.8328758e-09 2.1720232e-09 -395.07713 0 1770216 -395.07713 -395.07713 -1.1012551e-08 -1.0190704e-08 -1.2678655e-08 -1.0168294e-08 -395.07713 0 Loop time of 1.37697 on 1 procs for 863 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073036074 -395.077127233 -395.077127233 Force two-norm initial, final = 0.688001 2.76998e-11 Force max component initial, final = 0.610173 1.52336e-11 Final line search alpha, max atom move = 1 1.52336e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 87.08 Neigh | 0.037695 | 0.037695 | 0.037695 | 0.0 | 2.74 Comm | 0.030888 | 0.030888 | 0.030888 | 0.0 | 2.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.07 Other | | 0.1081 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770216 -395.15978 -395.15978 -157.5149 99.047376 -85.512326 -486.07976 -395.15978 0 1770300 -395.16314 -395.16314 4.8589371 -2.4467576 9.9352926 7.0882764 -395.16314 0 1770400 -395.16319 -395.16319 -0.54166392 -0.32272028 0.096072783 -1.3983443 -395.16319 0 1770500 -395.16319 -395.16319 -0.075587762 -0.16978649 0.37168805 -0.42866484 -395.16319 0 1770600 -395.16319 -395.16319 0.095604878 0.35311067 -0.033205225 -0.033090813 -395.16319 0 1770700 -395.16319 -395.16319 0.018935219 0.033023311 0.028233976 -0.0044516303 -395.16319 0 1770800 -395.16319 -395.16319 0.028019017 0.056670604 -0.0027974277 0.030183875 -395.16319 0 1770900 -395.16319 -395.16319 0.021789618 0.013033402 0.018585503 0.033749948 -395.16319 0 1771000 -395.16319 -395.16319 0.0001628667 0.00038131322 -0.0010974333 0.0012047201 -395.16319 0 1771077 -395.16319 -395.16319 -0.00030089821 -0.00027364814 -0.00031261462 -0.00031643188 -395.16319 0 Loop time of 1.4308 on 1 procs for 861 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159776266 -395.163187591 -395.163187591 Force two-norm initial, final = 0.626707 7.00139e-07 Force max component initial, final = 0.583964 3.80253e-07 Final line search alpha, max atom move = 1 3.80253e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 86.29 Neigh | 0.027912 | 0.027912 | 0.027912 | 0.0 | 1.95 Comm | 0.0294 | 0.0294 | 0.0294 | 0.0 | 2.05 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.07 Other | | 0.1376 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 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 : 1771077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771077 -395.24054 -395.24054 -226.88902 -117.68153 -76.901967 -486.08356 -395.24054 0 1771100 -395.24355 -395.24355 -12.084718 -14.156223 -16.136406 -5.9615256 -395.24355 0 1771200 -395.24385 -395.24385 -4.3903428 -1.4650951 -9.5294146 -2.1765186 -395.24385 0 1771300 -395.24386 -395.24386 0.078148028 -0.2593032 0.24505286 0.24869443 -395.24386 0 1771400 -395.24386 -395.24386 0.040874746 0.38724253 -0.056811738 -0.20780656 -395.24386 0 1771500 -395.24386 -395.24386 -0.35833579 -0.2178826 -0.38998835 -0.46713644 -395.24386 0 1771600 -395.24386 -395.24386 0.057948365 0.084313852 0.11363906 -0.02410782 -395.24386 0 1771700 -395.24386 -395.24386 -0.0090859173 0.0003097502 -0.039779747 0.012212245 -395.24386 0 1771800 -395.24386 -395.24386 -0.00058736995 -0.0032797124 -0.0071585459 0.0086761484 -395.24386 0 1771900 -395.24386 -395.24386 -1.3750055e-06 -6.3918092e-06 -7.0379275e-06 9.30472e-06 -395.24386 0 1772000 -395.24386 -395.24386 -8.1431083e-10 -3.0438436e-09 -2.4500413e-09 3.0509524e-09 -395.24386 0 1772100 -395.24386 -395.24386 1.3000114e-08 1.0491685e-08 1.667311e-08 1.1835548e-08 -395.24386 0 1772200 -395.24386 -395.24386 -5.116102e-10 -1.1298111e-09 -1.2617073e-09 8.5668777e-10 -395.24386 0 1772300 -395.24386 -395.24386 6.3263846e-11 1.4609574e-10 -1.5697269e-10 2.0066848e-10 -395.24386 0 1772350 -395.24386 -395.24386 7.5122982e-12 -7.2209946e-11 -4.6740112e-11 1.4148695e-10 -395.24386 0 Loop time of 3.05696 on 1 procs for 1273 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240539014 -395.243855845 -395.243855845 Force two-norm initial, final = 0.629408 6.69052e-13 Force max component initial, final = 0.583842 1.69962e-13 Final line search alpha, max atom move = 1 1.69962e-13 Iterations, force evaluations = 1273 2545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6853 | 2.6853 | 2.6853 | 0.0 | 87.84 Neigh | 0.038781 | 0.038781 | 0.038781 | 0.0 | 1.27 Comm | 0.071702 | 0.071702 | 0.071702 | 0.0 | 2.35 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.05 Other | | 0.2593 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 76 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 : 1772350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772350 -395.31275 -395.31275 -308.72673 -316.86482 -82.186388 -527.12899 -395.31275 0 1772400 -395.31659 -395.31659 4.9733014 4.1701857 7.4708953 3.2788233 -395.31659 0 1772500 -395.31677 -395.31677 1.0769261 0.91992391 1.0207388 1.2901156 -395.31677 0 1772600 -395.31677 -395.31677 0.150818 0.24870203 0.41929983 -0.21554787 -395.31677 0 1772700 -395.31677 -395.31677 0.0015848221 -0.058734273 0.089460754 -0.025972015 -395.31677 0 1772800 -395.31677 -395.31677 0.00030491773 0.00037720526 0.00028485385 0.00025269407 -395.31677 0 1772900 -395.31677 -395.31677 2.4015949e-08 2.2882969e-08 1.2397144e-08 3.6767733e-08 -395.31677 0 1773000 -395.31677 -395.31677 -6.1163557e-09 -1.7284045e-08 8.5881716e-10 -1.9238392e-09 -395.31677 0 1773100 -395.31677 -395.31677 -1.1346176e-09 1.2656602e-09 -2.2287714e-09 -2.4407416e-09 -395.31677 0 1773105 -395.31677 -395.31677 1.6116805e-09 2.606705e-09 2.3229823e-09 -9.4645756e-11 -395.31677 0 Loop time of 2.11952 on 1 procs for 755 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.312747106 -395.316774169 -395.316774169 Force two-norm initial, final = 0.765492 4.80258e-12 Force max component initial, final = 0.632951 3.12922e-12 Final line search alpha, max atom move = 1 3.12922e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 85.23 Neigh | 0.074345 | 0.074345 | 0.074345 | 0.0 | 3.51 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.04 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.1945 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773105 -395.37508 -395.37508 -303.50487 -389.39475 -49.181527 -471.93834 -395.37508 0 1773200 -395.37807 -395.37807 -3.3113302 -8.5521717 -6.5529173 5.1710986 -395.37807 0 1773300 -395.37812 -395.37812 0.42537115 0.67614306 0.84911993 -0.24914954 -395.37812 0 1773400 -395.37812 -395.37812 -0.29517127 -0.20298293 -0.354297 -0.32823386 -395.37812 0 1773500 -395.37812 -395.37812 -0.058482905 -0.045344208 -0.076227922 -0.053876585 -395.37812 0 1773600 -395.37812 -395.37812 -0.0023401276 -0.0031856244 -0.0023988867 -0.0014358717 -395.37812 0 1773700 -395.37812 -395.37812 -0.00029102213 -0.00029669848 -0.00025841508 -0.00031795283 -395.37812 0 1773800 -395.37812 -395.37812 -1.3220522e-05 -2.6106231e-05 7.9104e-07 -1.4346375e-05 -395.37812 0 1773900 -395.37812 -395.37812 6.8245071e-08 4.5811636e-08 7.8678733e-08 8.0244844e-08 -395.37812 0 1773994 -395.37812 -395.37812 2.9256414e-09 3.8301108e-09 3.9718794e-09 9.7493412e-10 -395.37812 0 Loop time of 1.867 on 1 procs for 889 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375081804 -395.378122948 -395.378122948 Force two-norm initial, final = 0.752541 7.13182e-12 Force max component initial, final = 0.566446 4.76423e-12 Final line search alpha, max atom move = 1 4.76423e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5801 | 1.5801 | 1.5801 | 0.0 | 84.63 Neigh | 0.099068 | 0.099068 | 0.099068 | 0.0 | 5.31 Comm | 0.046594 | 0.046594 | 0.046594 | 0.0 | 2.50 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.05 Other | | 0.1402 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 86 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 : 1773994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773994 -395.41985 -395.41985 -219.89095 -360.36836 11.603745 -310.90824 -395.41985 0 1774000 -395.42062 -395.42062 154.42361 118.88537 141.67385 202.71161 -395.42062 0 1774100 -395.42105 -395.42105 -1.4661366 -6.8282929 3.8745752 -1.444692 -395.42105 0 1774200 -395.42106 -395.42106 -1.0531569 -0.8171637 -1.0330903 -1.3092167 -395.42106 0 1774300 -395.42106 -395.42106 0.028725755 0.020537115 0.027544088 0.038096061 -395.42106 0 1774400 -395.42106 -395.42106 0.0013693491 0.0012098366 0.0012527267 0.0016454839 -395.42106 0 1774500 -395.42106 -395.42106 1.3406441e-06 -2.2852915e-06 -1.8562282e-06 8.1634522e-06 -395.42106 0 1774600 -395.42106 -395.42106 3.509969e-07 3.5307798e-07 3.4137143e-07 3.5854128e-07 -395.42106 0 1774700 -395.42106 -395.42106 2.5342009e-10 2.5856133e-09 -3.7089729e-10 -1.4544558e-09 -395.42106 0 1774784 -395.42106 -395.42106 -1.1275674e-10 4.4232504e-10 -3.0586031e-10 -4.7473495e-10 -395.42106 0 Loop time of 1.11904 on 1 procs for 790 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.419847197 -395.421059014 -395.421059014 Force two-norm initial, final = 0.579027 1.94937e-12 Force max component initial, final = 0.432366 5.69547e-13 Final line search alpha, max atom move = 1 5.69547e-13 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96297 | 0.96297 | 0.96297 | 0.0 | 86.05 Neigh | 0.037939 | 0.037939 | 0.037939 | 0.0 | 3.39 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 3.65 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.07634 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 78 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 : 1774784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774784 -395.44149 -395.44149 -90.026649 -234.22604 67.143363 -102.99727 -395.44149 0 1774800 -395.44163 -395.44163 7.1268937 7.0362335 6.2794772 8.0649704 -395.44163 0 1774900 -395.44166 -395.44166 0.78798912 3.5800364 -0.64243053 -0.57363851 -395.44166 0 1775000 -395.44166 -395.44166 -0.38517206 0.13417712 -1.6555507 0.3658574 -395.44166 0 1775100 -395.44166 -395.44166 0.086561553 0.39630679 0.096945804 -0.23356794 -395.44166 0 1775200 -395.44166 -395.44166 0.21029342 0.16010737 0.39383195 0.076940939 -395.44166 0 1775300 -395.44166 -395.44166 -0.056203747 -0.058228469 -0.059312958 -0.051069815 -395.44166 0 1775400 -395.44166 -395.44166 -0.016040872 -0.037783849 0.00021369716 -0.010552465 -395.44166 0 1775500 -395.44166 -395.44166 0.085739207 0.065883985 0.069951782 0.12138185 -395.44166 0 1775600 -395.44166 -395.44166 -0.0024954238 -0.0017674113 -0.007615715 0.0018968551 -395.44166 0 1775700 -395.44166 -395.44166 -0.00033959482 -0.00033764426 -0.00027947147 -0.00040166872 -395.44166 0 1775800 -395.44166 -395.44166 -1.8181068e-07 2.1397577e-07 -1.4754387e-06 7.1603084e-07 -395.44166 0 1775900 -395.44166 -395.44166 3.1229312e-08 -4.1998054e-08 9.4575307e-08 4.1110683e-08 -395.44166 0 1776000 -395.44166 -395.44166 4.6583348e-09 -2.2822707e-09 -3.1682931e-10 1.6574104e-08 -395.44166 0 1776100 -395.44166 -395.44166 -4.3306348e-09 -5.2000662e-09 1.048505e-09 -8.8403431e-09 -395.44166 0 1776154 -395.44166 -395.44166 1.2121195e-09 1.6800591e-09 -3.8756896e-10 2.3438684e-09 -395.44166 0 Loop time of 2.06206 on 1 procs for 1370 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.441485735 -395.441664977 -395.441664977 Force two-norm initial, final = 0.318695 3.54463e-12 Force max component initial, final = 0.280946 2.81122e-12 Final line search alpha, max atom move = 1 2.81122e-12 Iterations, force evaluations = 1370 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 89.44 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 0.76 Comm | 0.044404 | 0.044404 | 0.044404 | 0.0 | 2.15 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.02 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.07 Other | | 0.1559 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 1776154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776154 -395.44023 -395.44023 54.355316 -50.108904 117.07298 96.101874 -395.44023 0 1776200 -395.44042 -395.44042 -1.7741276 -0.17688867 -0.12664945 -5.0188448 -395.44042 0 1776300 -395.44043 -395.44043 -0.69235738 -0.56007484 -0.14546877 -1.3715285 -395.44043 0 1776400 -395.44043 -395.44043 -0.00080549767 -0.0031695672 0.0034203345 -0.0026672603 -395.44043 0 1776500 -395.44043 -395.44043 -6.3143275e-05 -2.0065951e-05 -8.7630419e-05 -8.1733455e-05 -395.44043 0 1776600 -395.44043 -395.44043 1.9720929e-08 -5.7555524e-09 4.8242499e-08 1.6675842e-08 -395.44043 0 1776700 -395.44043 -395.44043 3.4605436e-09 3.2786101e-09 2.1665015e-09 4.9365192e-09 -395.44043 0 1776800 -395.44043 -395.44043 -6.4901953e-11 -1.3368602e-09 -1.1576615e-09 2.2998158e-09 -395.44043 0 1776900 -395.44043 -395.44043 -3.4056387e-09 -5.4062671e-09 -6.1698929e-09 1.3592438e-09 -395.44043 0 1776912 -395.44043 -395.44043 4.0497161e-10 6.3231414e-10 6.0444059e-10 -2.1839901e-11 -395.44043 0 Loop time of 1.81375 on 1 procs for 758 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.440231701 -395.440431372 -395.440431372 Force two-norm initial, final = 0.196306 2.1651e-12 Force max component initial, final = 0.140409 7.58507e-13 Final line search alpha, max atom move = 1 7.58507e-13 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5945 | 1.5945 | 1.5945 | 0.0 | 87.91 Neigh | 0.026727 | 0.026727 | 0.026727 | 0.0 | 1.47 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 4.65 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.05 Other | | 0.1071 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 24 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 : 1776912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776912 -395.46533 -395.46533 -164.00817 -81.65101 -195.83074 -214.54276 -395.46533 0 1777000 -395.46583 -395.46583 -15.471175 -10.89936 -19.168678 -16.345487 -395.46583 0 1777100 -395.46583 -395.46583 -0.27429242 0.37505901 -0.59662729 -0.60130896 -395.46583 0 1777200 -395.46583 -395.46583 -0.14952268 -0.11844468 -0.072906812 -0.25721655 -395.46583 0 1777300 -395.46583 -395.46583 -0.0086681179 -0.0034191084 -0.0056633643 -0.016921881 -395.46583 0 1777400 -395.46583 -395.46583 -0.0022777673 -0.001031313 -0.0069485643 0.0011465753 -395.46583 0 1777500 -395.46583 -395.46583 9.8928898e-05 1.7244776e-05 -0.00011621625 0.00039575817 -395.46583 0 1777600 -395.46583 -395.46583 2.9864734e-05 3.699344e-05 3.1987042e-05 2.061372e-05 -395.46583 0 1777688 -395.46583 -395.46583 -2.1209108e-09 -3.5296752e-09 1.9771253e-08 -2.260431e-08 -395.46583 0 Loop time of 1.5082 on 1 procs for 776 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.46533393 -395.465833833 -395.465833833 Force two-norm initial, final = 0.367214 4.63147e-11 Force max component initial, final = 0.257323 2.71099e-11 Final line search alpha, max atom move = 1 2.71099e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 80.03 Neigh | 0.092799 | 0.092799 | 0.092799 | 0.0 | 6.15 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 2.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.06 Other | | 0.1683 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 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 : 1777688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777688 -395.4443 -395.4443 153.12505 94.514349 156.13554 208.72525 -395.4443 0 1777700 -395.44468 -395.44468 -25.857131 -22.830119 -26.50648 -28.234795 -395.44468 0 1777800 -395.44477 -395.44477 -0.4012927 -1.2596684 -1.3790333 1.4348236 -395.44477 0 1777900 -395.44477 -395.44477 1.9291484 1.510556 2.2129371 2.0639522 -395.44477 0 1778000 -395.44477 -395.44477 0.081652106 0.15052908 -0.035858234 0.13028548 -395.44477 0 1778100 -395.44477 -395.44477 0.00016913441 -0.0090214327 0.0038660255 0.0056628104 -395.44477 0 1778200 -395.44477 -395.44477 5.8684312e-05 -0.00020034101 0.00017696419 0.00019942976 -395.44477 0 1778300 -395.44477 -395.44477 2.854943e-09 -6.0766367e-08 -5.0557293e-08 1.1988849e-07 -395.44477 0 1778400 -395.44477 -395.44477 9.4067503e-10 -1.8277743e-08 1.9712624e-08 1.3871444e-09 -395.44477 0 1778479 -395.44477 -395.44477 -1.3245878e-09 -5.2040937e-09 -1.1813898e-09 2.4117202e-09 -395.44477 0 Loop time of 1.14665 on 1 procs for 791 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.444296793 -395.444772158 -395.444772158 Force two-norm initial, final = 0.338601 7.88853e-12 Force max component initial, final = 0.250296 6.24179e-12 Final line search alpha, max atom move = 1 6.24179e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97513 | 0.97513 | 0.97513 | 0.0 | 85.04 Neigh | 0.061603 | 0.061603 | 0.061603 | 0.0 | 5.37 Comm | 0.02398 | 0.02398 | 0.02398 | 0.0 | 2.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.08 Other | | 0.08485 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778479 -395.40254 -395.40254 216.4671 156.53783 201.99363 290.86984 -395.40254 0 1778500 -395.40322 -395.40322 50.998969 35.922173 57.586922 59.487811 -395.40322 0 1778600 -395.40333 -395.40333 5.4615205 12.869421 3.6430978 -0.12795794 -395.40333 0 1778700 -395.40333 -395.40333 0.15991787 0.45327532 0.15951227 -0.13303399 -395.40333 0 1778800 -395.40333 -395.40333 0.061644883 0.14699674 0.11035369 -0.072415783 -395.40333 0 1778895 -395.40333 -395.40333 -0.0022182692 0.014458952 -0.047746842 0.026633082 -395.40333 0 Loop time of 0.693685 on 1 procs for 416 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.402540816 -395.40333044 -395.40333044 Force two-norm initial, final = 0.47122 7.99618e-05 Force max component initial, final = 0.348862 5.72766e-05 Final line search alpha, max atom move = 1 5.72766e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54073 | 0.54073 | 0.54073 | 0.0 | 77.95 Neigh | 0.045736 | 0.045736 | 0.045736 | 0.0 | 6.59 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.13 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.09195 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23954 ave 23954 max 23954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23954 Ave neighs/atom = 206.5 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778895 -395.34463 -395.34463 245.84863 164.0811 215.30591 358.15888 -395.34463 0 1778900 -395.34537 -395.34537 215.78191 37.649703 142.82761 466.86841 -395.34537 0 1779000 -395.34589 -395.34589 -0.95577981 -0.95854927 -0.96086707 -0.9479231 -395.34589 0 1779100 -395.3459 -395.3459 -0.031535213 -0.12059506 -0.38529999 0.41128941 -395.3459 0 1779200 -395.3459 -395.3459 0.0082265269 -0.02967237 0.013528342 0.040823609 -395.3459 0 1779300 -395.3459 -395.3459 -6.1310771e-07 7.4688189e-06 3.8626486e-06 -1.3170791e-05 -395.3459 0 1779400 -395.3459 -395.3459 -4.75804e-09 -4.8727805e-09 9.7004515e-09 -1.9101791e-08 -395.3459 0 1779500 -395.3459 -395.3459 -5.8519507e-10 -4.9374609e-10 -1.3634803e-10 -1.1254911e-09 -395.3459 0 1779571 -395.3459 -395.3459 -4.4980114e-10 -3.1999143e-10 -3.8790477e-10 -6.4150721e-10 -395.3459 0 Loop time of 1.28566 on 1 procs for 676 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.344630251 -395.345898674 -395.345898674 Force two-norm initial, final = 0.547463 1.29802e-12 Force max component initial, final = 0.429674 7.69655e-13 Final line search alpha, max atom move = 1 7.69655e-13 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 86.38 Neigh | 0.055624 | 0.055624 | 0.055624 | 0.0 | 4.33 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 1.70 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.09675 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23971 ave 23971 max 23971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23971 Ave neighs/atom = 206.647 Neighbor list builds = 52 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 : 1779571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779571 -395.28107 -395.28107 280.20779 189.42435 213.21606 437.98297 -395.28107 0 1779600 -395.28304 -395.28304 -12.150546 -15.019199 -7.715871 -13.716568 -395.28304 0 1779700 -395.28323 -395.28323 -2.5837813 -5.134105 0.20664524 -2.8238841 -395.28323 0 1779800 -395.28324 -395.28324 1.2324387 1.605527 2.4935155 -0.40172653 -395.28324 0 1779900 -395.28324 -395.28324 0.19434492 0.17065253 0.18826002 0.22412221 -395.28324 0 1780000 -395.28324 -395.28324 -0.00026701999 -0.0023894464 -0.0041725415 0.0057609279 -395.28324 0 1780100 -395.28324 -395.28324 0.0069188517 0.019709725 0.010649054 -0.0096022236 -395.28324 0 1780200 -395.28324 -395.28324 5.0289203e-05 0.00037183528 0.00077683959 -0.00099780726 -395.28324 0 1780282 -395.28324 -395.28324 4.3506537e-06 0.00071242591 0.00072407732 -0.0014234513 -395.28324 0 Loop time of 0.975524 on 1 procs for 711 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.281069386 -395.283240212 -395.283240212 Force two-norm initial, final = 0.63975 2.10653e-06 Force max component initial, final = 0.525595 1.70829e-06 Final line search alpha, max atom move = 1 1.70829e-06 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82026 | 0.82026 | 0.82026 | 0.0 | 84.08 Neigh | 0.060241 | 0.060241 | 0.060241 | 0.0 | 6.18 Comm | 0.025558 | 0.025558 | 0.025558 | 0.0 | 2.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.08 Other | | 0.06851 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780282 -395.22264 -395.22264 239.24589 139.8366 205.95592 371.94516 -395.22264 0 1780300 -395.22401 -395.22401 -58.806615 -107.52339 -39.402248 -29.494202 -395.22401 0 1780400 -395.2242 -395.2242 -0.42245387 -0.23474315 -0.76670937 -0.26590908 -395.2242 0 1780500 -395.22421 -395.22421 0.077234266 -0.48832905 -0.42897948 1.1490113 -395.22421 0 1780600 -395.22421 -395.22421 0.0006070727 -0.00076662648 0.0058543405 -0.0032664959 -395.22421 0 1780700 -395.22421 -395.22421 9.4367297e-07 -2.1252822e-06 -1.5503982e-06 6.5066994e-06 -395.22421 0 1780800 -395.22421 -395.22421 -2.3469561e-09 -1.1581523e-08 4.7528683e-09 -2.1221348e-10 -395.22421 0 1780881 -395.22421 -395.22421 1.0607612e-09 1.1477683e-09 1.4100103e-09 6.2450494e-10 -395.22421 0 Loop time of 0.704814 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222640825 -395.224206186 -395.224206186 Force two-norm initial, final = 0.547499 2.98829e-12 Force max component initial, final = 0.446513 1.6932e-12 Final line search alpha, max atom move = 1 1.6932e-12 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59137 | 0.59137 | 0.59137 | 0.0 | 83.90 Neigh | 0.036897 | 0.036897 | 0.036897 | 0.0 | 5.23 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.08 Other | | 0.05574 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24002 ave 24002 max 24002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24002 Ave neighs/atom = 206.914 Neighbor list builds = 72 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 : 1780881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780881 -395.17096 -395.17096 168.43027 63.699803 173.43319 268.15781 -395.17096 0 1780900 -395.17159 -395.17159 -88.591474 -47.447346 -129.96506 -88.362013 -395.17159 0 1781000 -395.17173 -395.17173 -3.7135489 3.4692045 -11.268788 -3.3410626 -395.17173 0 1781100 -395.17173 -395.17173 -1.0932344 -0.23847447 -1.8973726 -1.1438561 -395.17173 0 1781200 -395.17173 -395.17173 -0.14766426 -0.27554698 -0.36189736 0.19445157 -395.17173 0 1781300 -395.17173 -395.17173 -0.27031517 -0.23419735 -0.65526261 0.078514444 -395.17173 0 1781400 -395.17173 -395.17173 0.00027769763 0.00010441789 0.00012126729 0.00060740771 -395.17173 0 1781500 -395.17173 -395.17173 -3.6808049e-05 -1.1392989e-05 -8.1915083e-05 -1.7116076e-05 -395.17173 0 1781513 -395.17173 -395.17173 2.9508541e-09 8.1345088e-06 -5.4698246e-06 -2.6558317e-06 -395.17173 0 Loop time of 1.20181 on 1 procs for 632 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170956243 -395.171730716 -395.171730716 Force two-norm initial, final = 0.397147 1.47885e-08 Force max component initial, final = 0.322024 9.77107e-09 Final line search alpha, max atom move = 1 9.77107e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0321 | 1.0321 | 1.0321 | 0.0 | 85.87 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 2.13 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 3.08 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.1063 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 Neighbor list builds = 56 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 : 1781513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781513 -395.12998 -395.12998 107.61223 18.688762 109.21393 194.93399 -395.12998 0 1781600 -395.13035 -395.13035 2.8980867 -2.5622024 7.3887647 3.867698 -395.13035 0 1781700 -395.13035 -395.13035 -0.28273956 -0.23577738 -0.54340035 -0.069040961 -395.13035 0 1781800 -395.13035 -395.13035 0.44709829 0.43369044 0.46280099 0.44480344 -395.13035 0 1781900 -395.13035 -395.13035 -0.1949513 -0.23117602 -0.20112141 -0.15255647 -395.13035 0 1782000 -395.13035 -395.13035 0.0165833 0.036070862 0.010416766 0.0032622725 -395.13035 0 1782100 -395.13035 -395.13035 0.013802844 0.0036021812 -0.0096346034 0.047440955 -395.13035 0 1782200 -395.13035 -395.13035 -0.010741209 0.00093854747 -0.022187757 -0.010974418 -395.13035 0 1782300 -395.13035 -395.13035 9.583816e-05 -0.0041506716 0.0031998947 0.0012382914 -395.13035 0 1782400 -395.13035 -395.13035 2.0377321e-06 2.8726668e-06 1.6286476e-07 3.0776649e-06 -395.13035 0 1782500 -395.13035 -395.13035 1.3773302e-09 2.9077967e-07 -1.8032601e-07 -1.0632166e-07 -395.13035 0 1782531 -395.13035 -395.13035 1.7326514e-08 -2.5572493e-07 1.8812996e-07 1.1957451e-07 -395.13035 0 Loop time of 2.00884 on 1 procs for 1018 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129981416 -395.130352152 -395.130352152 Force two-norm initial, final = 0.272774 4.09945e-10 Force max component initial, final = 0.234149 3.07231e-10 Final line search alpha, max atom move = 1 3.07231e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 84.18 Neigh | 0.060897 | 0.060897 | 0.060897 | 0.0 | 3.03 Comm | 0.078584 | 0.078584 | 0.078584 | 0.0 | 3.91 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.06 Other | | 0.1769 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 37 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 : 1782531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782531 -395.10418 -395.10418 47.880792 -9.5106688 25.827536 127.32551 -395.10418 0 1782600 -395.1043 -395.1043 -0.30718182 -0.32836053 -0.20219782 -0.39098712 -395.1043 0 1782700 -395.1043 -395.1043 0.033654309 0.22577708 0.19953078 -0.32434493 -395.1043 0 1782800 -395.1043 -395.1043 0.0036829282 0.00029957852 0.012099741 -0.0013505354 -395.1043 0 1782900 -395.1043 -395.1043 0.0030010859 0.0023269787 0.0030010207 0.0036752583 -395.1043 0 1783000 -395.1043 -395.1043 7.5081165e-07 5.3123644e-06 1.0563959e-06 -4.1163253e-06 -395.1043 0 1783100 -395.1043 -395.1043 -2.6176444e-09 -4.4936459e-09 -7.2961531e-09 3.9368659e-09 -395.1043 0 1783126 -395.1043 -395.1043 -1.8614192e-08 -1.8388552e-08 -9.3705311e-09 -2.8083494e-08 -395.1043 0 Loop time of 0.755486 on 1 procs for 595 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104184148 -395.104304937 -395.104304937 Force two-norm initial, final = 0.157759 4.22374e-11 Force max component initial, final = 0.152965 3.37367e-11 Final line search alpha, max atom move = 1 3.37367e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66205 | 0.66205 | 0.66205 | 0.0 | 87.63 Neigh | 0.017498 | 0.017498 | 0.017498 | 0.0 | 2.32 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 2.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.08 Other | | 0.05639 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783126 -395.09539 -395.09539 -14.352105 -36.431837 -61.923515 55.299038 -395.09539 0 1783200 -395.09543 -395.09543 -0.99655684 -2.7845737 0.13508395 -0.34018079 -395.09543 0 1783300 -395.09543 -395.09543 0.067449881 0.048896813 0.076441726 0.077011102 -395.09543 0 1783400 -395.09543 -395.09543 0.0047142502 0.027910097 -0.0054624437 -0.0083049025 -395.09543 0 1783500 -395.09543 -395.09543 -0.0028381513 -0.0025874655 -0.003208811 -0.0027181775 -395.09543 0 1783599 -395.09543 -395.09543 -1.0694601e-08 -3.5798723e-08 -8.5015787e-09 1.2216499e-08 -395.09543 0 Loop time of 0.714644 on 1 procs for 473 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095394623 -395.095433651 -395.095433651 Force two-norm initial, final = 0.110246 3.53535e-10 Force max component initial, final = 0.0743994 7.70471e-11 Final line search alpha, max atom move = 1 7.70471e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61401 | 0.61401 | 0.61401 | 0.0 | 85.92 Neigh | 0.0067904 | 0.0067904 | 0.0067904 | 0.0 | 0.95 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 2.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.07 Other | | 0.07799 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23958 ave 23958 max 23958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23958 Ave neighs/atom = 206.534 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783599 -395.10251 -395.10251 -81.238886 -75.698586 -139.37357 -28.644504 -395.10251 0 1783600 -395.10252 -395.10252 13.89887 18.644199 -25.606078 48.658487 -395.10252 0 1783700 -395.10268 -395.10268 1.2277681 -0.13857489 2.1039198 1.7179594 -395.10268 0 1783800 -395.10268 -395.10268 -0.35999889 -1.4329355 0.45614317 -0.10320436 -395.10268 0 1783900 -395.10268 -395.10268 0.016490673 0.011736123 0.020525288 0.017210609 -395.10268 0 1784000 -395.10268 -395.10268 -3.8280557e-06 -0.00016702118 0.00019191933 -3.6382312e-05 -395.10268 0 1784100 -395.10268 -395.10268 -2.7705025e-07 -1.8244666e-07 -3.6986554e-07 -2.7883854e-07 -395.10268 0 1784135 -395.10268 -395.10268 3.6466656e-09 7.3367506e-09 2.749582e-09 8.5366415e-10 -395.10268 0 Loop time of 0.823937 on 1 procs for 536 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102506236 -395.102684362 -395.102684362 Force two-norm initial, final = 0.197934 1.08902e-11 Force max component initial, final = 0.16745 8.81409e-12 Final line search alpha, max atom move = 1 8.81409e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71777 | 0.71777 | 0.71777 | 0.0 | 87.12 Neigh | 0.008554 | 0.008554 | 0.008554 | 0.0 | 1.04 Comm | 0.016934 | 0.016934 | 0.016934 | 0.0 | 2.06 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.08001 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784135 -395.12237 -395.12237 -148.84382 -130.36546 -188.55868 -127.60732 -395.12237 0 1784200 -395.12294 -395.12294 3.1293008 8.2109534 -5.6485809 6.8255298 -395.12294 0 1784300 -395.12296 -395.12296 1.0440261 0.58398231 1.416065 1.132031 -395.12296 0 1784400 -395.12296 -395.12296 -0.008864334 -0.025874655 -0.084199833 0.083481486 -395.12296 0 1784500 -395.12296 -395.12296 0.00014504604 -0.0019276377 0.0040610096 -0.0016982338 -395.12296 0 1784600 -395.12296 -395.12296 -0.00088876709 -0.0012468462 -0.00086234146 -0.00055711363 -395.12296 0 1784700 -395.12296 -395.12296 3.6094209e-05 4.0046614e-05 3.3089293e-05 3.5146719e-05 -395.12296 0 1784800 -395.12296 -395.12296 1.9643827e-08 -4.0646222e-10 2.7515081e-08 3.1822862e-08 -395.12296 0 1784900 -395.12296 -395.12296 1.8323908e-09 2.3856696e-10 3.6145134e-09 1.644092e-09 -395.12296 0 1784971 -395.12296 -395.12296 -3.835634e-09 -5.9866476e-09 -2.982238e-09 -2.5380163e-09 -395.12296 0 Loop time of 1.22101 on 1 procs for 836 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122369401 -395.122956407 -395.122956407 Force two-norm initial, final = 0.322508 8.98835e-12 Force max component initial, final = 0.226513 7.19062e-12 Final line search alpha, max atom move = 1 7.19062e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 87.68 Neigh | 0.01688 | 0.01688 | 0.01688 | 0.0 | 1.38 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 2.07 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.07 Other | | 0.1073 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1784971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784971 -395.15208 -395.15208 -221.18626 -201.83429 -207.77499 -253.94951 -395.15208 0 1785000 -395.15349 -395.15349 14.897358 33.669236 -5.5973274 16.620167 -395.15349 0 1785100 -395.15358 -395.15358 -0.26019953 1.3766266 0.50680036 -2.6640256 -395.15358 0 1785200 -395.15359 -395.15359 -0.22315234 0.033965427 -0.27327483 -0.43014763 -395.15359 0 1785300 -395.15359 -395.15359 -0.095881514 -0.063124038 0.012151501 -0.23667201 -395.15359 0 1785370 -395.15359 -395.15359 0.0018494805 0.031857726 -0.00096803669 -0.025341248 -395.15359 0 Loop time of 0.517281 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152079912 -395.153587186 -395.153587186 Force two-norm initial, final = 0.474231 6.97132e-05 Force max component initial, final = 0.304991 3.82529e-05 Final line search alpha, max atom move = 1 3.82529e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41451 | 0.41451 | 0.41451 | 0.0 | 80.13 Neigh | 0.04716 | 0.04716 | 0.04716 | 0.0 | 9.12 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 3.05 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.08 Other | | 0.03932 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 90 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 : 1785370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785370 -395.18961 -395.18961 -246.19452 -214.42626 -219.47151 -304.68579 -395.18961 0 1785400 -395.19113 -395.19113 0.8672447 4.6725502 -2.9621812 0.89136508 -395.19113 0 1785500 -395.19127 -395.19127 1.6441848 3.7963891 -1.1106145 2.2467797 -395.19127 0 1785600 -395.19128 -395.19128 -0.12850543 -0.11866892 -0.10485239 -0.16199499 -395.19128 0 1785700 -395.19128 -395.19128 0.0050694655 0.0047583838 0.0059546035 0.0044954093 -395.19128 0 1785800 -395.19128 -395.19128 2.3121907e-07 2.0914005e-07 2.4873602e-07 2.3578113e-07 -395.19128 0 1785900 -395.19128 -395.19128 4.4037325e-09 -2.011307e-09 2.4993421e-09 1.2723162e-08 -395.19128 0 1785927 -395.19128 -395.19128 7.0249128e-10 -2.599093e-09 1.1489861e-09 3.5575807e-09 -395.19128 0 Loop time of 0.813999 on 1 procs for 557 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189613579 -395.191276157 -395.191276157 Force two-norm initial, final = 0.531602 8.69764e-12 Force max component initial, final = 0.36579 4.27038e-12 Final line search alpha, max atom move = 1 4.27038e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68395 | 0.68395 | 0.68395 | 0.0 | 84.02 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 3.29 Comm | 0.031423 | 0.031423 | 0.031423 | 0.0 | 3.86 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.07 Other | | 0.0711 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 58 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 : 1785927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785927 -395.22453 -395.22453 -195.44369 -145.3422 -220.80992 -220.17895 -395.22453 0 1786000 -395.22527 -395.22527 -7.3636106 -22.271107 -8.553867 8.7341418 -395.22527 0 1786100 -395.22529 -395.22529 -0.061128256 -0.22243375 -0.1125565 0.15160548 -395.22529 0 1786200 -395.22529 -395.22529 0.076061954 0.10305619 0.132228 -0.0070983267 -395.22529 0 1786300 -395.22529 -395.22529 0.00036983057 0.0030978592 -0.0017286497 -0.00025971775 -395.22529 0 1786400 -395.22529 -395.22529 2.9405921e-05 7.7085852e-05 0.00011514913 -0.00010401722 -395.22529 0 1786500 -395.22529 -395.22529 4.2190121e-06 3.3361753e-06 5.6406855e-06 3.6801756e-06 -395.22529 0 1786600 -395.22529 -395.22529 -6.6122758e-08 -5.9996952e-08 -7.2276362e-08 -6.6094959e-08 -395.22529 0 1786654 -395.22529 -395.22529 1.9528307e-08 2.251277e-08 3.1237337e-08 4.834815e-09 -395.22529 0 Loop time of 1.01758 on 1 procs for 727 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224528572 -395.225288885 -395.225288885 Force two-norm initial, final = 0.420522 4.78165e-11 Force max component initial, final = 0.264996 3.74827e-11 Final line search alpha, max atom move = 1 3.74827e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8534 | 0.8534 | 0.8534 | 0.0 | 83.87 Neigh | 0.059109 | 0.059109 | 0.059109 | 0.0 | 5.81 Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 2.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.08056 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23054 ave 23054 max 23054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23054 Ave neighs/atom = 198.741 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786654 -395.24679 -395.24679 -146.60338 -82.734262 -192.03418 -165.04169 -395.24679 0 1786700 -395.24719 -395.24719 -14.730502 -16.607334 -16.366656 -11.217516 -395.24719 0 1786800 -395.2472 -395.2472 -2.5928267 -3.7597722 -3.8458228 -0.1728851 -395.2472 0 1786900 -395.2472 -395.2472 -1.4088135 -2.4656996 -1.5566011 -0.20413983 -395.2472 0 1787000 -395.24721 -395.24721 -1.0164194 -1.8011151 -0.52004778 -0.72809526 -395.24721 0 1787100 -395.24721 -395.24721 -0.00079776517 0.016818873 0.0075034168 -0.026715586 -395.24721 0 1787181 -395.24721 -395.24721 -0.027717754 -0.06192198 -0.033881693 0.01265041 -395.24721 0 Loop time of 0.903792 on 1 procs for 527 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246785765 -395.247207469 -395.247207469 Force two-norm initial, final = 0.324825 8.64127e-05 Force max component initial, final = 0.2304 7.42754e-05 Final line search alpha, max atom move = 1 7.42754e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79513 | 0.79513 | 0.79513 | 0.0 | 87.98 Neigh | 0.02181 | 0.02181 | 0.02181 | 0.0 | 2.41 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 2.00 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.06814 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23952 ave 23952 max 23952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23952 Ave neighs/atom = 206.483 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 : 1787181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787181 -395.25453 -395.25453 -72.431155 26.086184 -140.44266 -102.93699 -395.25453 0 1787200 -395.25468 -395.25468 -8.1351714 10.160032 -15.216288 -19.349259 -395.25468 0 1787300 -395.25472 -395.25472 -0.34588267 -2.1621204 1.6115074 -0.48703501 -395.25472 0 1787400 -395.25472 -395.25472 -0.42900592 -0.42779835 -0.62915081 -0.23006858 -395.25472 0 1787500 -395.25472 -395.25472 -0.20915647 -0.20649725 -0.18822786 -0.2327443 -395.25472 0 1787554 -395.25472 -395.25472 0.021791362 0.034532844 0.031198768 -0.00035752578 -395.25472 0 Loop time of 0.61191 on 1 procs for 373 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.254530759 -395.254718355 -395.254718355 Force two-norm initial, final = 0.214403 9.29887e-05 Force max component initial, final = 0.168466 4.14137e-05 Final line search alpha, max atom move = 1 4.14137e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5092 | 0.5092 | 0.5092 | 0.0 | 83.21 Neigh | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.12 Comm | 0.042141 | 0.042141 | 0.042141 | 0.0 | 6.89 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.07 Other | | 0.04096 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24014 ave 24014 max 24014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24014 Ave neighs/atom = 207.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787554 -395.24716 -395.24716 32.00729 176.82598 -93.818399 13.01429 -395.24716 0 1787600 -395.24723 -395.24723 -0.22550077 -0.9228735 0.28758009 -0.041208895 -395.24723 0 1787700 -395.24723 -395.24723 -1.0481893 -0.96021759 -1.3521877 -0.83216254 -395.24723 0 1787800 -395.24723 -395.24723 0.041009028 0.094664509 -0.088712779 0.11707535 -395.24723 0 1787900 -395.24723 -395.24723 -0.50047031 -0.56725835 -0.45874598 -0.47540658 -395.24723 0 1788000 -395.24723 -395.24723 0.0025771211 -0.00036726293 0.011834404 -0.0037357778 -395.24723 0 1788054 -395.24723 -395.24723 -0.00082718997 -0.00069626254 -0.0015116085 -0.00027369881 -395.24723 0 Loop time of 0.92386 on 1 procs for 500 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247161599 -395.247228884 -395.247228884 Force two-norm initial, final = 0.241068 2.71044e-06 Force max component initial, final = 0.212086 1.81347e-06 Final line search alpha, max atom move = 1 1.81347e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82343 | 0.82343 | 0.82343 | 0.0 | 89.13 Neigh | 0.0027487 | 0.0027487 | 0.0027487 | 0.0 | 0.30 Comm | 0.03251 | 0.03251 | 0.03251 | 0.0 | 3.52 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.0645 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 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 : 1788054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788054 -395.22239 -395.22239 164.53118 346.59505 -45.566888 192.56538 -395.22239 0 1788100 -395.22301 -395.22301 -3.7510757 2.0479843 -11.033488 -2.2677239 -395.22301 0 1788200 -395.22305 -395.22305 -0.081444108 -0.5287961 0.030268326 0.25419545 -395.22305 0 1788300 -395.22305 -395.22305 0.22572864 0.048336546 0.62729192 0.0015574422 -395.22305 0 1788400 -395.22305 -395.22305 0.070629418 -0.033100067 0.1272258 0.11776252 -395.22305 0 1788500 -395.22305 -395.22305 0.0059516804 0.0090113358 0.019855901 -0.011012195 -395.22305 0 1788600 -395.22305 -395.22305 0.00027135554 -0.0036078644 0.0027556895 0.0016662416 -395.22305 0 1788700 -395.22305 -395.22305 3.1652477e-05 3.5359096e-05 3.3136336e-05 2.6462e-05 -395.22305 0 1788800 -395.22305 -395.22305 9.497856e-09 -2.9849864e-06 -5.4250617e-06 8.4385416e-06 -395.22305 0 1788900 -395.22305 -395.22305 -1.6768191e-09 -1.8392315e-09 7.8688699e-10 -3.9781129e-09 -395.22305 0 1788944 -395.22305 -395.22305 -9.2609553e-10 -6.7258857e-10 -1.1342051e-09 -9.7149288e-10 -395.22305 0 Loop time of 1.47205 on 1 procs for 890 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222393346 -395.223053953 -395.223053953 Force two-norm initial, final = 0.483698 2.38989e-12 Force max component initial, final = 0.415726 1.36109e-12 Final line search alpha, max atom move = 1 1.36109e-12 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 85.02 Neigh | 0.051356 | 0.051356 | 0.051356 | 0.0 | 3.49 Comm | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.07 Other | | 0.1355 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788944 -395.17981 -395.17981 271.24885 441.6978 5.3638304 366.68491 -395.17981 0 1789000 -395.18184 -395.18184 35.820497 48.214402 0.40438173 58.842707 -395.18184 0 1789100 -395.18193 -395.18193 -10.435564 -10.990165 -9.8757993 -10.440727 -395.18193 0 1789200 -395.18193 -395.18193 -0.14121996 -0.32451389 0.10774069 -0.2068867 -395.18193 0 1789300 -395.18193 -395.18193 -0.10645879 -0.4653793 0.062019753 0.083983189 -395.18193 0 1789400 -395.18193 -395.18193 -0.00038514752 -0.00050214321 -0.00090528648 0.00025198713 -395.18193 0 1789500 -395.18193 -395.18193 -3.1324912e-08 -7.4319876e-08 -4.479749e-08 2.514263e-08 -395.18193 0 1789600 -395.18193 -395.18193 -1.0504305e-08 -3.3048521e-08 -2.2596225e-08 2.413183e-08 -395.18193 0 1789700 -395.18193 -395.18193 1.7726542e-10 -3.3694577e-10 -1.223154e-09 2.091896e-09 -395.18193 0 1789737 -395.18193 -395.18193 3.1928309e-09 4.566932e-09 2.3267117e-09 2.684849e-09 -395.18193 0 Loop time of 1.32973 on 1 procs for 793 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.17981068 -395.181932752 -395.181932752 Force two-norm initial, final = 0.701128 7.0481e-12 Force max component initial, final = 0.529922 5.47913e-12 Final line search alpha, max atom move = 1 5.47913e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 86.02 Neigh | 0.050795 | 0.050795 | 0.050795 | 0.0 | 3.82 Comm | 0.044463 | 0.044463 | 0.044463 | 0.0 | 3.34 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.06 Other | | 0.08946 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1789737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789737 -395.12435 -395.12435 315.0629 411.24078 54.216818 479.73109 -395.12435 0 1789800 -395.12802 -395.12802 -12.386398 -26.944369 -5.5719658 -4.6428592 -395.12802 0 1789900 -395.12814 -395.12814 6.6641812 -0.65781462 13.627043 7.0233156 -395.12814 0 1790000 -395.12815 -395.12815 -0.24626224 -0.38527923 0.45960511 -0.81311261 -395.12815 0 1790100 -395.12815 -395.12815 -0.025089607 -0.038064722 -0.034205633 -0.0029984653 -395.12815 0 1790200 -395.12815 -395.12815 -0.0020075569 -0.0063728106 0.010182428 -0.0098322877 -395.12815 0 1790300 -395.12815 -395.12815 1.7418691e-05 0.00016727441 7.923362e-05 -0.00019425196 -395.12815 0 1790400 -395.12815 -395.12815 3.3417595e-06 2.9319343e-06 5.8311472e-06 1.2621969e-06 -395.12815 0 1790500 -395.12815 -395.12815 2.540228e-08 1.8131433e-07 -1.4551861e-07 4.0411122e-08 -395.12815 0 1790600 -395.12815 -395.12815 -6.0509285e-10 -2.9533512e-09 3.9539816e-09 -2.8159089e-09 -395.12815 0 1790638 -395.12815 -395.12815 -2.8570256e-09 -2.2969004e-09 -3.1725325e-09 -3.1016438e-09 -395.12815 0 Loop time of 1.64912 on 1 procs for 901 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124348764 -395.128151343 -395.128151343 Force two-norm initial, final = 0.781124 7.04609e-12 Force max component initial, final = 0.575779 3.81025e-12 Final line search alpha, max atom move = 1 3.81025e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3724 | 1.3724 | 1.3724 | 0.0 | 83.22 Neigh | 0.11639 | 0.11639 | 0.11639 | 0.0 | 7.06 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 2.73 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.1141 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24145 ave 24145 max 24145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24145 Ave neighs/atom = 208.147 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 : 1790638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790638 -395.0638 -395.0638 273.84828 247.22517 82.199854 492.11982 -395.0638 0 1790700 -395.06803 -395.06803 1.2093351 3.6959425 3.4345077 -3.5024451 -395.06803 0 1790800 -395.06815 -395.06815 8.9982856 5.8195064 4.3963011 16.779049 -395.06815 0 1790900 -395.06815 -395.06815 -0.26146647 0.017682205 -0.45365726 -0.34842436 -395.06815 0 1791000 -395.06815 -395.06815 -0.00022427288 0.007802873 -0.0023988582 -0.0060768335 -395.06815 0 1791100 -395.06815 -395.06815 3.6393083e-06 1.661928e-05 -8.5948764e-05 8.0247408e-05 -395.06815 0 1791200 -395.06815 -395.06815 3.530903e-07 3.2822711e-06 -3.6579096e-06 1.4349094e-06 -395.06815 0 1791300 -395.06815 -395.06815 3.3684629e-09 9.4132031e-09 1.2971185e-09 -6.0493294e-10 -395.06815 0 1791400 -395.06815 -395.06815 2.1666162e-09 2.127343e-09 2.4094356e-09 1.9630699e-09 -395.06815 0 1791445 -395.06815 -395.06815 -3.1806115e-09 -4.6903514e-09 -5.4693782e-09 6.1789514e-10 -395.06815 0 Loop time of 1.29634 on 1 procs for 807 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063795453 -395.068150966 -395.068150966 Force two-norm initial, final = 0.694226 8.95911e-12 Force max component initial, final = 0.590943 6.57118e-12 Final line search alpha, max atom move = 1 6.57118e-12 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 87.48 Neigh | 0.038341 | 0.038341 | 0.038341 | 0.0 | 2.96 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 2.22 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.07 Other | | 0.09397 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24112 ave 24112 max 24112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24112 Ave neighs/atom = 207.862 Neighbor list builds = 74 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 : 1791445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791445 -395.00165 -395.00165 172.93308 6.0075988 86.246298 426.54534 -395.00165 0 1791500 -395.00536 -395.00536 -5.7606345 -10.978752 5.317543 -11.620695 -395.00536 0 1791600 -395.00556 -395.00556 0.39514951 0.26915285 0.44181903 0.47447664 -395.00556 0 1791700 -395.00557 -395.00557 -0.011072985 -0.02192548 -0.015713682 0.0044202064 -395.00557 0 1791800 -395.00557 -395.00557 -0.02059522 -0.020782351 -0.020653548 -0.02034976 -395.00557 0 1791900 -395.00557 -395.00557 1.6337455e-06 5.715645e-07 3.3916412e-07 3.990508e-06 -395.00557 0 1792000 -395.00557 -395.00557 -2.1418129e-07 -3.4056592e-07 -1.5696362e-07 -1.4501433e-07 -395.00557 0 1792027 -395.00557 -395.00557 -1.0058914e-08 -1.368295e-08 -6.443815e-09 -1.0049978e-08 -395.00557 0 Loop time of 1.22903 on 1 procs for 582 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.001651189 -395.00556536 -395.00556536 Force two-norm initial, final = 0.550857 2.2354e-11 Force max component initial, final = 0.512446 1.64483e-11 Final line search alpha, max atom move = 1 1.64483e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 84.01 Neigh | 0.075467 | 0.075467 | 0.075467 | 0.0 | 6.14 Comm | 0.022116 | 0.022116 | 0.022116 | 0.0 | 1.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.05 Other | | 0.09819 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 76 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 : 1792027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792027 -394.93991 -394.93991 94.83999 -192.38937 97.052248 379.85709 -394.93991 0 1792100 -394.94352 -394.94352 -13.98068 5.3791898 -32.030429 -15.290801 -394.94352 0 1792200 -394.9436 -394.9436 2.6003995 -0.8243569 3.0240224 5.6015331 -394.9436 0 1792300 -394.9436 -394.9436 1.6332376 2.8726688 1.4578424 0.56920161 -394.9436 0 1792400 -394.9436 -394.9436 0.49403963 0.97840069 0.7792075 -0.2754893 -394.9436 0 1792500 -394.9436 -394.9436 0.2861488 -0.013939796 0.43003208 0.44235411 -394.9436 0 1792600 -394.9436 -394.9436 0.45648257 0.14645269 0.30744957 0.91554546 -394.9436 0 1792700 -394.9436 -394.9436 0.066487508 0.097440241 -0.023102863 0.12512515 -394.9436 0 1792800 -394.9436 -394.9436 0.0076266887 -0.0077900089 0.011773518 0.018896557 -394.9436 0 1792900 -394.9436 -394.9436 -0.002360918 0.0055740208 -0.00052043234 -0.012136342 -394.9436 0 1793000 -394.9436 -394.9436 -0.00026006244 -0.00025513591 -0.00026965607 -0.00025539534 -394.9436 0 1793052 -394.9436 -394.9436 -2.8590518e-05 -8.8909404e-05 3.9737397e-06 -8.358912e-07 -394.9436 0 Loop time of 1.91876 on 1 procs for 1025 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939908282 -394.943602837 -394.943602837 Force two-norm initial, final = 0.550994 1.07865e-07 Force max component initial, final = 0.456526 1.06931e-07 Final line search alpha, max atom move = 1 1.06931e-07 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 84.21 Neigh | 0.11025 | 0.11025 | 0.11025 | 0.0 | 5.75 Comm | 0.049568 | 0.049568 | 0.049568 | 0.0 | 2.58 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1418 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24080 ave 24080 max 24080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24080 Ave neighs/atom = 207.586 Neighbor list builds = 93 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 : 1793052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793052 -394.88052 -394.88052 54.796256 -224.89492 84.03178 305.25191 -394.88052 0 1793100 -394.88316 -394.88316 19.451993 22.655193 7.0092359 28.69155 -394.88316 0 1793200 -394.88324 -394.88324 -0.092889217 2.2061242 -3.2519213 0.76712941 -394.88324 0 1793300 -394.88324 -394.88324 -0.41875902 -0.50271107 -0.46693029 -0.28663568 -394.88324 0 1793400 -394.88324 -394.88324 -0.093315656 -0.098953068 -0.03470363 -0.14629027 -394.88324 0 1793500 -394.88324 -394.88324 0.025545177 0.025048293 0.032481468 0.01910577 -394.88324 0 1793600 -394.88324 -394.88324 0.0014681948 0.0027180819 -0.00065543243 0.002341935 -394.88324 0 1793700 -394.88324 -394.88324 0.00010888506 0.00012769036 0.00010668371 9.2281101e-05 -394.88324 0 1793800 -394.88324 -394.88324 7.6641968e-08 6.6252429e-08 1.2819643e-07 3.5477042e-08 -394.88324 0 1793900 -394.88324 -394.88324 3.8988165e-09 -6.4388903e-10 1.002234e-08 2.317999e-09 -394.88324 0 1794000 -394.88324 -394.88324 -3.074974e-10 -7.6475066e-10 -1.0223911e-09 8.6464952e-10 -394.88324 0 1794100 -394.88324 -394.88324 5.3052773e-09 6.1359674e-09 6.5303338e-09 3.2495306e-09 -394.88324 0 1794129 -394.88324 -394.88324 -4.5224726e-09 -4.6668778e-09 -3.9405054e-09 -4.9600347e-09 -394.88324 0 Loop time of 1.71738 on 1 procs for 1077 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.880515224 -394.883238098 -394.883238098 Force two-norm initial, final = 0.490248 1.0509e-11 Force max component initial, final = 0.366963 5.9616e-12 Final line search alpha, max atom move = 1 5.9616e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 86.57 Neigh | 0.041886 | 0.041886 | 0.041886 | 0.0 | 2.44 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 2.06 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.07 Other | | 0.1519 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24072 ave 24072 max 24072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24072 Ave neighs/atom = 207.517 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 : 1794129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794129 -394.82474 -394.82474 88.23261 -121.52165 73.35159 312.86789 -394.82474 0 1794200 -394.82747 -394.82747 -3.8638496 -2.6270055 -17.916886 8.9523429 -394.82747 0 1794300 -394.82751 -394.82751 -3.597622 -10.380703 -0.52311785 0.11095538 -394.82751 0 1794400 -394.82751 -394.82751 -0.62527362 -0.60923895 -0.58945897 -0.67712294 -394.82751 0 1794500 -394.82751 -394.82751 -0.084580834 -0.21070744 0.074416947 -0.11745201 -394.82751 0 1794600 -394.82751 -394.82751 0.0025185038 0.0025770339 0.0029340379 0.0020444395 -394.82751 0 1794700 -394.82751 -394.82751 7.4147072e-07 -1.318573e-06 2.739321e-06 8.0366415e-07 -394.82751 0 1794800 -394.82751 -394.82751 5.071404e-09 -2.6993209e-08 3.1336425e-07 -2.7115683e-07 -394.82751 0 1794900 -394.82751 -394.82751 -2.5145186e-09 2.7579615e-10 2.5834932e-09 -1.0402845e-08 -394.82751 0 1794927 -394.82751 -394.82751 -9.256505e-10 -6.9254815e-10 -8.7305716e-10 -1.2113462e-09 -394.82751 0 Loop time of 1.22072 on 1 procs for 798 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.824741622 -394.827509627 -394.827509627 Force two-norm initial, final = 0.440307 2.39735e-12 Force max component initial, final = 0.376192 1.45637e-12 Final line search alpha, max atom move = 1 1.45637e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 86.48 Neigh | 0.042968 | 0.042968 | 0.042968 | 0.0 | 3.52 Comm | 0.030082 | 0.030082 | 0.030082 | 0.0 | 2.46 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.09095 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24071 ave 24071 max 24071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24071 Ave neighs/atom = 207.509 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 : 1794927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794927 -394.77679 -394.77679 120.04587 -43.241532 64.98892 338.39021 -394.77679 0 1795000 -394.77962 -394.77962 26.060537 21.286604 30.630559 26.264448 -394.77962 0 1795100 -394.77969 -394.77969 4.2587233 2.8168611 4.4242251 5.5350836 -394.77969 0 1795200 -394.77969 -394.77969 -0.11158405 -0.23287638 -0.059286434 -0.042589334 -394.77969 0 1795300 -394.77969 -394.77969 -0.00090863692 -0.00038552552 0.012978806 -0.015319191 -394.77969 0 1795400 -394.77969 -394.77969 -0.0046326527 -0.0025919846 -0.004772748 -0.0065332256 -394.77969 0 1795500 -394.77969 -394.77969 -2.7196937e-05 -4.8307602e-05 0.00013969762 -0.00017298083 -394.77969 0 1795600 -394.77969 -394.77969 -1.549778e-06 -1.9737342e-06 3.5381396e-08 -2.7109812e-06 -394.77969 0 1795700 -394.77969 -394.77969 -8.5424256e-09 -1.7773273e-08 -4.9770431e-09 -2.8769605e-09 -394.77969 0 1795800 -394.77969 -394.77969 -1.3812463e-09 1.0233053e-09 -8.0442974e-09 2.8772533e-09 -394.77969 0 1795820 -394.77969 -394.77969 6.6404783e-11 2.2005229e-10 1.7613391e-10 -1.9697185e-10 -394.77969 0 Loop time of 1.67072 on 1 procs for 893 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.776790998 -394.779693966 -394.779693966 Force two-norm initial, final = 0.445217 9.30112e-13 Force max component initial, final = 0.406979 2.66542e-13 Final line search alpha, max atom move = 1 2.66542e-13 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 84.85 Neigh | 0.072076 | 0.072076 | 0.072076 | 0.0 | 4.31 Comm | 0.059201 | 0.059201 | 0.059201 | 0.0 | 3.54 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.06 Other | | 0.1207 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24039 ave 24039 max 24039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24039 Ave neighs/atom = 207.233 Neighbor list builds = 69 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 : 1795820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795820 -394.73854 -394.73854 140.79605 7.2897142 52.581819 362.51663 -394.73854 0 1795900 -394.74135 -394.74135 -18.547106 -19.761439 -10.490574 -25.389307 -394.74135 0 1796000 -394.74138 -394.74138 -0.40752339 0.35489496 -0.55424785 -1.0232173 -394.74138 0 1796100 -394.74138 -394.74138 -0.82064616 -1.3420654 -0.64050132 -0.47937174 -394.74138 0 1796200 -394.74138 -394.74138 -0.00018089089 0.00061605446 -0.0037934581 0.0026347309 -394.74138 0 1796300 -394.74138 -394.74138 -1.7475397e-07 -5.840337e-07 8.657759e-07 -8.0600412e-07 -394.74138 0 1796400 -394.74138 -394.74138 1.4488711e-08 -1.1820868e-07 -2.9839569e-07 4.600705e-07 -394.74138 0 1796500 -394.74138 -394.74138 3.1813651e-08 2.9581521e-08 3.7763902e-08 2.8095531e-08 -394.74138 0 1796600 -394.74138 -394.74138 5.6035431e-11 1.6037589e-09 -2.5190184e-10 -1.1837508e-09 -394.74138 0 1796699 -394.74138 -394.74138 -6.4605041e-10 -5.5208675e-10 -1.6416053e-09 2.5554076e-10 -394.74138 0 Loop time of 1.28714 on 1 procs for 879 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.738539079 -394.741383797 -394.741383797 Force two-norm initial, final = 0.465221 2.20801e-12 Force max component initial, final = 0.436122 1.97542e-12 Final line search alpha, max atom move = 1 1.97542e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 86.91 Neigh | 0.028275 | 0.028275 | 0.028275 | 0.0 | 2.20 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.17 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.07 Other | | 0.1111 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24048 ave 24048 max 24048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24048 Ave neighs/atom = 207.31 Neighbor list builds = 59 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 : 1796699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796699 -394.71043 -394.71043 148.30399 38.051081 33.893496 372.9674 -394.71043 0 1796700 -394.7105 -394.7105 -126.39737 -179.80068 -179.16174 -20.229701 -394.7105 0 1796800 -394.71289 -394.71289 -0.53171834 -4.1463165 6.3898769 -3.8387155 -394.71289 0 1796900 -394.71292 -394.71292 3.803755 6.8048701 1.6273572 2.9790377 -394.71292 0 1797000 -394.71292 -394.71292 0.0037795893 0.038345016 -0.068000083 0.040993835 -394.71292 0 1797100 -394.71292 -394.71292 0.0072799877 0.0077563475 0.0070264688 0.0070571468 -394.71292 0 1797200 -394.71292 -394.71292 0.00091180198 0.0013617884 -0.00072110923 0.0020947268 -394.71292 0 1797300 -394.71292 -394.71292 0.00011592934 0.00018101205 0.00018881541 -2.203944e-05 -394.71292 0 1797400 -394.71292 -394.71292 8.4456313e-06 3.6036247e-06 7.2690865e-06 1.4464183e-05 -394.71292 0 1797500 -394.71292 -394.71292 -1.1167696e-07 -1.1649179e-07 -6.6835358e-08 -1.5170373e-07 -394.71292 0 1797600 -394.71292 -394.71292 1.3521005e-11 -1.7425541e-10 -8.8467439e-10 1.0994928e-09 -394.71292 0 1797613 -394.71292 -394.71292 1.235087e-09 8.6791957e-10 3.8243828e-10 2.454903e-09 -394.71292 0 Loop time of 1.33572 on 1 procs for 914 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710430527 -394.712921702 -394.712921702 Force two-norm initial, final = 0.472514 3.3229e-12 Force max component initial, final = 0.448836 2.95416e-12 Final line search alpha, max atom move = 1 2.95416e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 79.49 Neigh | 0.071119 | 0.071119 | 0.071119 | 0.0 | 5.32 Comm | 0.098409 | 0.098409 | 0.098409 | 0.0 | 7.37 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.07 Other | | 0.1033 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 82 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 : 1797613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797613 -394.69175 -394.69175 136.94293 48.836247 10.159885 351.83264 -394.69175 0 1797700 -394.69356 -394.69356 -22.921293 -21.347868 -9.7172341 -37.698776 -394.69356 0 1797800 -394.69359 -394.69359 -1.1467444 0.00063808343 -1.9922717 -1.4485997 -394.69359 0 1797900 -394.69359 -394.69359 0.24199672 1.2818227 -0.73573003 0.17989749 -394.69359 0 1798000 -394.69359 -394.69359 -0.00022025836 0.29217442 -0.48987512 0.19703993 -394.69359 0 1798100 -394.69359 -394.69359 0.003213208 0.007224867 0.0045048774 -0.0020901205 -394.69359 0 1798200 -394.69359 -394.69359 0.0036085374 0.0065178951 0.0018989102 0.0024088069 -394.69359 0 1798251 -394.69359 -394.69359 -0.00031138079 0.0017389071 0.00027094945 -0.0029439989 -394.69359 0 Loop time of 1.27261 on 1 procs for 638 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691750438 -394.693590777 -394.693590777 Force two-norm initial, final = 0.441958 4.28959e-06 Force max component initial, final = 0.423536 3.54377e-06 Final line search alpha, max atom move = 1 3.54377e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 79.46 Neigh | 0.12318 | 0.12318 | 0.12318 | 0.0 | 9.68 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 2.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.1105 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24057 ave 24057 max 24057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24057 Ave neighs/atom = 207.388 Neighbor list builds = 79 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 : 1798251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798251 -394.68068 -394.68068 103.47156 39.411696 -13.570642 284.57362 -394.68068 0 1798300 -394.68167 -394.68167 36.708223 74.857262 38.463918 -3.1965109 -394.68167 0 1798400 -394.68173 -394.68173 -0.28747987 0.47046615 -0.3160599 -1.0168459 -394.68173 0 1798500 -394.68173 -394.68173 -0.02626954 -0.049218036 0.0076260591 -0.037216643 -394.68173 0 1798600 -394.68173 -394.68173 0.0040847543 -0.00076755899 -0.0080313264 0.021053148 -394.68173 0 1798700 -394.68173 -394.68173 0.00046333406 0.00053748871 0.00043902438 0.00041348908 -394.68173 0 1798800 -394.68173 -394.68173 -0.00024482855 -6.6830755e-05 -0.0001344529 -0.00053320201 -394.68173 0 1798900 -394.68173 -394.68173 -5.1466282e-07 -1.1084603e-06 -6.5711825e-07 2.2159007e-07 -394.68173 0 1799000 -394.68173 -394.68173 5.5786866e-06 5.2096264e-06 5.5593445e-06 5.9670888e-06 -394.68173 0 1799079 -394.68173 -394.68173 -6.8214e-09 -9.0032247e-09 -5.6281749e-09 -5.8328004e-09 -394.68173 0 Loop time of 1.74972 on 1 procs for 828 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680678579 -394.681729117 -394.681729117 Force two-norm initial, final = 0.355775 1.60743e-11 Force max component initial, final = 0.342665 1.08433e-11 Final line search alpha, max atom move = 1 1.08433e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4435 | 1.4435 | 1.4435 | 0.0 | 82.50 Neigh | 0.099346 | 0.099346 | 0.099346 | 0.0 | 5.68 Comm | 0.034521 | 0.034521 | 0.034521 | 0.0 | 1.97 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1711 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24065 ave 24065 max 24065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24065 Ave neighs/atom = 207.457 Neighbor list builds = 90 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 : 1799079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799079 -394.67483 -394.67483 61.736257 27.805132 -28.863966 186.2676 -394.67483 0 1799100 -394.67517 -394.67517 14.678842 -9.5245556 43.443512 10.117571 -394.67517 0 1799200 -394.67524 -394.67524 -1.220123 -1.3150862 -0.61707443 -1.7282084 -394.67524 0 1799300 -394.67524 -394.67524 -0.68396409 -1.2395291 0.30406577 -1.116429 -394.67524 0 1799400 -394.67525 -394.67525 -0.40116959 -0.38259364 -0.58307111 -0.23784401 -394.67525 0 1799500 -394.67525 -394.67525 -0.10039366 -0.11603839 -0.089361247 -0.095781351 -394.67525 0 1799600 -394.67525 -394.67525 -0.053115676 -0.072978069 -0.035214318 -0.05115464 -394.67525 0 1799700 -394.67525 -394.67525 -0.030613515 -0.0073596812 -0.069141474 -0.015339389 -394.67525 0 1799800 -394.67525 -394.67525 -0.0038702841 -0.060137649 -0.047069673 0.09559647 -394.67525 0 1799900 -394.67525 -394.67525 -0.0087230639 -0.008908934 -0.0017223969 -0.015537861 -394.67525 0 1800000 -394.67525 -394.67525 0.00068427366 0.0007006982 0.0014780937 -0.00012597088 -394.67525 0 1800100 -394.67525 -394.67525 1.2169767e-06 -1.2852437e-06 2.165911e-09 4.934008e-06 -394.67525 0 1800200 -394.67525 -394.67525 1.7250102e-07 1.4638192e-08 3.7078641e-07 1.3207847e-07 -394.67525 0 1800300 -394.67525 -394.67525 -1.8292454e-09 -9.0889125e-09 -8.931073e-10 4.4942837e-09 -394.67525 0 1800400 -394.67525 -394.67525 1.5262563e-08 1.6580096e-08 1.3618811e-08 1.5588782e-08 -394.67525 0 1800417 -394.67525 -394.67525 4.7969518e-09 4.8393498e-09 1.177545e-08 -2.2239446e-09 -394.67525 0 Loop time of 2.8018 on 1 procs for 1338 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674825051 -394.675246303 -394.675246303 Force two-norm initial, final = 0.234974 1.98626e-11 Force max component initial, final = 0.224336 1.41848e-11 Final line search alpha, max atom move = 1 1.41848e-11 Iterations, force evaluations = 1338 2675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3238 | 2.3238 | 2.3238 | 0.0 | 82.94 Neigh | 0.091419 | 0.091419 | 0.091419 | 0.0 | 3.26 Comm | 0.11897 | 0.11897 | 0.11897 | 0.0 | 4.25 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.06 Other | | 0.2656 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 Neighbor list builds = 70 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 : 1800417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800417 -394.6725 -394.6725 24.575997 25.735236 -33.625791 81.618547 -394.6725 0 1800500 -394.67258 -394.67258 1.7863269 2.7000118 2.1979942 0.46097458 -394.67258 0 1800600 -394.67258 -394.67258 1.3123748 2.5734091 0.60787166 0.7558437 -394.67258 0 1800700 -394.67258 -394.67258 0.69736071 0.51414593 0.021261589 1.5566746 -394.67258 0 1800800 -394.67258 -394.67258 0.37457097 -0.27916876 0.12696075 1.2759209 -394.67258 0 1800900 -394.67258 -394.67258 -0.054068588 -0.035065647 -0.078002845 -0.049137272 -394.67258 0 1801000 -394.67258 -394.67258 -0.090964361 -0.047317839 -0.1228977 -0.10267755 -394.67258 0 1801100 -394.67258 -394.67258 0.0058789113 0.0072477332 0.0040195518 0.0063694491 -394.67258 0 1801200 -394.67258 -394.67258 3.8248312e-05 -9.7754765e-05 -4.9945704e-05 0.00026244541 -394.67258 0 1801300 -394.67258 -394.67258 1.1025059e-08 2.6486986e-08 4.9888032e-10 6.0893095e-09 -394.67258 0 1801400 -394.67258 -394.67258 4.0962426e-09 3.5022287e-09 4.0270442e-09 4.759455e-09 -394.67258 0 1801421 -394.67258 -394.67258 6.4014765e-09 8.3586245e-09 8.8806401e-09 1.9651649e-09 -394.67258 0 Loop time of 2.38458 on 1 procs for 1004 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672498289 -394.672583689 -394.672583689 Force two-norm initial, final = 0.112911 1.49862e-11 Force max component initial, final = 0.0983109 1.06981e-11 Final line search alpha, max atom move = 1 1.06981e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 88.20 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 0.77 Comm | 0.075265 | 0.075265 | 0.075265 | 0.0 | 3.16 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.05 Other | | 0.1864 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 28 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 : 1801421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801421 -394.67322 -394.67322 -4.3705373 36.823323 -29.979904 -19.955031 -394.67322 0 1801500 -394.67324 -394.67324 1.7374945 3.5094768 0.40293478 1.300072 -394.67324 0 1801600 -394.67324 -394.67324 0.81913071 -0.11588209 2.0859875 0.48728672 -394.67324 0 1801700 -394.67324 -394.67324 0.33102932 0.25014401 -0.29036153 1.0333055 -394.67324 0 1801800 -394.67324 -394.67324 -0.074494373 -0.050739506 -0.098883188 -0.073860425 -394.67324 0 1801900 -394.67324 -394.67324 -0.095661941 -0.17808024 -0.1282747 0.019369117 -394.67324 0 1802000 -394.67324 -394.67324 -0.0077910752 0.0070549649 -0.0066997394 -0.023728451 -394.67324 0 1802100 -394.67324 -394.67324 -0.003480514 0.00043816771 -0.0078199405 -0.0030597691 -394.67324 0 1802200 -394.67324 -394.67324 -0.0010551286 -0.00096747752 -0.0011623497 -0.0010355584 -394.67324 0 1802300 -394.67324 -394.67324 -3.4655363e-05 -9.749374e-06 -0.00013106844 3.6851722e-05 -394.67324 0 1802400 -394.67324 -394.67324 -5.8513226e-08 9.8049018e-07 -6.5958297e-07 -4.9644689e-07 -394.67324 0 1802500 -394.67324 -394.67324 5.3696298e-07 6.2112894e-07 7.5531955e-07 2.3444044e-07 -394.67324 0 1802600 -394.67324 -394.67324 1.1140454e-09 -9.8554569e-10 1.1861422e-09 3.1415398e-09 -394.67324 0 1802601 -394.67324 -394.67324 1.5205808e-09 4.0099283e-09 6.9464176e-10 -1.4282769e-10 -394.67324 0 Loop time of 1.9725 on 1 procs for 1180 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.673221066 -394.673241325 -394.673241325 Force two-norm initial, final = 0.062879 5.40343e-12 Force max component initial, final = 0.0443564 4.8299e-12 Final line search alpha, max atom move = 1 4.8299e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7424 | 1.7424 | 1.7424 | 0.0 | 88.33 Neigh | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.05 Comm | 0.038777 | 0.038777 | 0.038777 | 0.0 | 1.97 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.07 Other | | 0.1889 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24026 ave 24026 max 24026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24026 Ave neighs/atom = 207.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802601 -394.67747 -394.67747 -38.166854 39.523992 -28.631577 -125.39298 -394.67747 0 1802700 -394.67768 -394.67768 0.57917582 0.61953639 0.65839652 0.45959456 -394.67768 0 1802800 -394.67769 -394.67769 -1.2168086 -1.2108456 -0.94120275 -1.4983773 -394.67769 0 1802900 -394.67769 -394.67769 -0.48459534 -0.50884601 -0.61561614 -0.32932387 -394.67769 0 1803000 -394.67769 -394.67769 0.20298636 0.2509636 0.37084498 -0.012849507 -394.67769 0 1803100 -394.67769 -394.67769 -0.00036624245 -0.0060024258 0.0012007018 0.0037029966 -394.67769 0 1803200 -394.67769 -394.67769 -0.00038550184 -0.00045377059 -0.00031613546 -0.00038659946 -394.67769 0 1803300 -394.67769 -394.67769 -5.1997008e-08 -3.8366214e-07 1.2639197e-06 -1.0362486e-06 -394.67769 0 1803400 -394.67769 -394.67769 -3.65488e-09 -6.1846012e-09 -2.0242084e-09 -2.7558304e-09 -394.67769 0 1803423 -394.67769 -394.67769 -1.7066915e-13 9.7654077e-10 1.6017083e-10 -1.1372236e-09 -394.67769 0 Loop time of 1.29157 on 1 procs for 822 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677473285 -394.677689475 -394.677689475 Force two-norm initial, final = 0.165755 2.65464e-12 Force max component initial, final = 0.151043 1.36993e-12 Final line search alpha, max atom move = 1 1.36993e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 83.56 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 1.97 Comm | 0.08164 | 0.08164 | 0.08164 | 0.0 | 6.32 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.1041 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 44 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 : 1803423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803423 -394.68675 -394.68675 -82.060033 25.277321 -35.185496 -236.27192 -394.68675 0 1803500 -394.68746 -394.68746 0.49260878 0.50590828 1.3298171 -0.35789899 -394.68746 0 1803600 -394.68749 -394.68749 1.0275491 0.29824952 0.027425137 2.7569726 -394.68749 0 1803700 -394.68749 -394.68749 0.37685491 1.6760671 0.28933369 -0.8348361 -394.68749 0 1803800 -394.68749 -394.68749 0.29621705 0.38929327 0.098280971 0.40107691 -394.68749 0 1803900 -394.68749 -394.68749 -0.027236901 -0.035912832 -0.038293743 -0.0075041273 -394.68749 0 1804000 -394.68749 -394.68749 -0.00082407207 2.3209954e-05 -0.0040435793 0.0015481531 -394.68749 0 1804100 -394.68749 -394.68749 -1.1033334e-05 4.4009462e-06 -3.5532454e-05 -1.9684958e-06 -394.68749 0 1804200 -394.68749 -394.68749 -2.5882921e-07 -2.2266311e-07 -3.3715589e-07 -2.1666861e-07 -394.68749 0 1804288 -394.68749 -394.68749 3.5399772e-09 3.9293693e-09 3.8072378e-09 2.8833244e-09 -394.68749 0 Loop time of 1.29198 on 1 procs for 865 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686745585 -394.687486594 -394.687486594 Force two-norm initial, final = 0.296085 7.91169e-12 Force max component initial, final = 0.284581 4.73157e-12 Final line search alpha, max atom move = 1 4.73157e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 84.88 Neigh | 0.041347 | 0.041347 | 0.041347 | 0.0 | 3.20 Comm | 0.041769 | 0.041769 | 0.041769 | 0.0 | 3.23 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.08 Other | | 0.111 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804288 -394.70367 -394.70367 -133.51524 -4.8059925 -50.158618 -345.5811 -394.70367 0 1804300 -394.70493 -394.70493 -10.977716 -4.4862428 10.567635 -39.014539 -394.70493 0 1804400 -394.70531 -394.70531 -6.3535935 -7.4349239 -8.3812076 -3.2446492 -394.70531 0 1804500 -394.70531 -394.70531 -0.40381578 -1.1995151 -0.51697937 0.5050471 -394.70531 0 1804600 -394.70531 -394.70531 0.12977755 0.3114324 -0.0016143147 0.079514572 -394.70531 0 1804700 -394.70531 -394.70531 -0.006925499 -0.0066983708 -0.0097859823 -0.004292144 -394.70531 0 1804800 -394.70531 -394.70531 -3.0530996e-06 -0.00035106244 7.6989476e-07 0.00034113325 -394.70531 0 1804900 -394.70531 -394.70531 6.306922e-08 3.8772572e-07 -4.8948197e-07 2.9096391e-07 -394.70531 0 1805000 -394.70531 -394.70531 3.6709706e-09 1.0108774e-08 -4.9573806e-09 5.8615183e-09 -394.70531 0 1805056 -394.70531 -394.70531 4.6939366e-09 5.3792221e-09 3.5558205e-09 5.1467674e-09 -394.70531 0 Loop time of 1.11545 on 1 procs for 768 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703668319 -394.705311137 -394.705311137 Force two-norm initial, final = 0.430684 1.28562e-11 Force max component initial, final = 0.416168 6.47571e-12 Final line search alpha, max atom move = 1 6.47571e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97165 | 0.97165 | 0.97165 | 0.0 | 87.11 Neigh | 0.036993 | 0.036993 | 0.036993 | 0.0 | 3.32 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 2.42 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.07 Other | | 0.07881 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805056 -394.73163 -394.73163 -182.06044 -34.831693 -69.307609 -442.04202 -394.73163 0 1805100 -394.73427 -394.73427 -3.1915286 -6.3284626 -1.1023095 -2.1438138 -394.73427 0 1805200 -394.73443 -394.73443 -1.5445123 -2.811924 1.9436019 -3.7652148 -394.73443 0 1805300 -394.73443 -394.73443 -1.8596956 -2.4416744 -0.56019085 -2.5772217 -394.73443 0 1805400 -394.73443 -394.73443 -1.037069 -0.56799457 -1.7928807 -0.75033175 -394.73443 0 1805500 -394.73444 -394.73444 0.38125693 0.28966478 0.50626706 0.34783896 -394.73444 0 1805600 -394.73444 -394.73444 0.27990013 0.41534419 0.21787686 0.20647935 -394.73444 0 1805700 -394.73444 -394.73444 0.18766389 0.32110422 0.037061589 0.20482587 -394.73444 0 1805800 -394.73444 -394.73444 0.070428873 0.1181295 -0.076669516 0.16982664 -394.73444 0 1805900 -394.73444 -394.73444 -0.0016174524 -0.0089933267 0.0059124856 -0.0017715161 -394.73444 0 1806000 -394.73444 -394.73444 -4.1452812e-05 -0.00014155027 5.7218914e-05 -4.0027084e-05 -394.73444 0 1806100 -394.73444 -394.73444 -1.1887766e-07 8.5927528e-07 -9.202483e-07 -2.9565995e-07 -394.73444 0 1806200 -394.73444 -394.73444 2.4984104e-09 8.8063422e-09 4.0144747e-09 -5.3255857e-09 -394.73444 0 1806289 -394.73444 -394.73444 2.6590541e-09 -1.1236962e-09 1.6713836e-09 7.4294751e-09 -394.73444 0 Loop time of 1.69735 on 1 procs for 1233 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731633615 -394.734435508 -394.734435508 Force two-norm initial, final = 0.553949 9.37278e-12 Force max component initial, final = 0.532183 8.94516e-12 Final line search alpha, max atom move = 1 8.94516e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 87.16 Neigh | 0.03813 | 0.03813 | 0.03813 | 0.0 | 2.25 Comm | 0.043597 | 0.043597 | 0.043597 | 0.0 | 2.57 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.08 Other | | 0.1345 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806289 -394.77399 -394.77399 -214.03454 -45.235929 -85.490329 -511.37736 -394.77399 0 1806300 -394.77697 -394.77697 -174.50372 -221.6425 -128.16113 -173.70754 -394.77697 0 1806400 -394.77778 -394.77778 -1.6204884 -2.3485424 -2.0835034 -0.42941928 -394.77778 0 1806500 -394.77781 -394.77781 -0.21306249 -1.0615928 -1.2853882 1.7077935 -394.77781 0 1806600 -394.77781 -394.77781 0.42707484 0.45612053 0.3326582 0.49244579 -394.77781 0 1806700 -394.77781 -394.77781 -0.00044360909 -0.0027407526 0.00032454943 0.0010853758 -394.77781 0 1806800 -394.77781 -394.77781 -1.8172972e-05 -1.3177424e-05 -1.7742441e-05 -2.3599051e-05 -394.77781 0 1806900 -394.77781 -394.77781 -2.2015053e-08 -3.4313345e-09 -3.8616066e-08 -2.3997757e-08 -394.77781 0 1807000 -394.77781 -394.77781 9.551476e-09 -2.1286689e-08 2.9786192e-08 2.0154925e-08 -394.77781 0 1807096 -394.77781 -394.77781 2.2112778e-09 1.3731623e-08 -4.9139211e-09 -2.1838684e-09 -394.77781 0 Loop time of 1.62504 on 1 procs for 807 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.773987653 -394.777808854 -394.777808854 Force two-norm initial, final = 0.643338 1.79276e-11 Force max component initial, final = 0.615423 1.65176e-11 Final line search alpha, max atom move = 1 1.65176e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 80.62 Neigh | 0.082997 | 0.082997 | 0.082997 | 0.0 | 5.11 Comm | 0.060477 | 0.060477 | 0.060477 | 0.0 | 3.72 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.1704 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807096 -394.83231 -394.83231 -218.84115 -24.59733 -92.947003 -538.97913 -394.83231 0 1807100 -394.83312 -394.83312 -653.86283 -863.50765 -715.79919 -382.28164 -394.83312 0 1807200 -394.83656 -394.83656 1.6994558 -3.5420013 7.8140529 0.82631592 -394.83656 0 1807300 -394.83658 -394.83658 -0.037626704 -0.058643867 -0.25655367 0.20231743 -394.83658 0 1807400 -394.83658 -394.83658 0.2002022 0.29551808 -0.16401402 0.46910254 -394.83658 0 1807500 -394.83658 -394.83658 -0.0037596068 -0.024842882 -0.0080628217 0.021626884 -394.83658 0 1807536 -394.83658 -394.83658 0.033327901 -0.011630075 0.028189842 0.083423935 -394.83658 0 Loop time of 0.559361 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.832314203 -394.836578617 -394.836578617 Force two-norm initial, final = 0.678371 0.000108731 Force max component initial, final = 0.648359 0.000100363 Final line search alpha, max atom move = 1 0.000100363 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45073 | 0.45073 | 0.45073 | 0.0 | 80.58 Neigh | 0.047301 | 0.047301 | 0.047301 | 0.0 | 8.46 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 3.00 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.08 Other | | 0.04395 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24118 ave 24118 max 24118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24118 Ave neighs/atom = 207.914 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807536 -394.90513 -394.90513 -196.5224 33.572199 -93.593621 -529.54578 -394.90513 0 1807600 -394.90918 -394.90918 4.7414969 26.713497 -18.730564 6.2415575 -394.90918 0 1807700 -394.90926 -394.90926 0.24690619 0.2772263 0.30362949 0.15986277 -394.90926 0 1807800 -394.90926 -394.90926 1.0458649 1.8116278 0.039424513 1.2865424 -394.90926 0 1807900 -394.90926 -394.90926 -0.01113799 -0.21736425 -0.16564995 0.34960024 -394.90926 0 1808000 -394.90926 -394.90926 -0.00091591554 0.0010695107 -0.0061057155 0.0022884582 -394.90926 0 1808100 -394.90926 -394.90926 -1.8463407e-06 -4.1464858e-06 4.8396131e-06 -6.2321495e-06 -394.90926 0 1808200 -394.90926 -394.90926 -2.4522867e-07 -4.0024315e-07 -3.5676377e-07 2.1320907e-08 -394.90926 0 1808210 -394.90926 -394.90926 -5.2394479e-08 -2.3216441e-08 1.9513255e-08 -1.5348025e-07 -394.90926 0 Loop time of 1.60259 on 1 procs for 674 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905129833 -394.909260552 -394.909260552 Force two-norm initial, final = 0.669187 1.01246e-09 Force max component initial, final = 0.636744 2.12661e-10 Final line search alpha, max atom move = 1 2.12661e-10 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4042 | 1.4042 | 1.4042 | 0.0 | 87.62 Neigh | 0.053151 | 0.053151 | 0.053151 | 0.0 | 3.32 Comm | 0.040012 | 0.040012 | 0.040012 | 0.0 | 2.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.1043 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 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 : 1808210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808210 -394.9881 -394.9881 -153.69932 135.852 -95.184174 -501.76577 -394.9881 0 1808300 -394.99186 -394.99186 5.651547 -6.7199868 16.506668 7.16796 -394.99186 0 1808400 -394.99188 -394.99188 0.28461834 -0.1507524 1.0992728 -0.094665404 -394.99188 0 1808500 -394.99188 -394.99188 0.089627459 0.11506524 0.2155695 -0.061752371 -394.99188 0 1808600 -394.99188 -394.99188 0.093410848 0.2049609 0.028948276 0.046323373 -394.99188 0 1808700 -394.99188 -394.99188 -0.0017258083 -0.0011682486 -0.0018959281 -0.0021132483 -394.99188 0 1808800 -394.99188 -394.99188 2.5889179e-05 3.2798098e-05 2.5218292e-05 1.9651148e-05 -394.99188 0 1808900 -394.99188 -394.99188 -5.7974006e-08 5.0194715e-07 -8.3454988e-07 1.586807e-07 -394.99188 0 1809000 -394.99188 -394.99188 7.8437711e-08 2.6092955e-08 1.113731e-07 9.7847081e-08 -394.99188 0 1809100 -394.99188 -394.99188 -1.6236005e-09 -1.4936143e-09 -2.8675114e-09 -5.0967585e-10 -394.99188 0 1809200 -394.99188 -394.99188 -1.8985908e-09 -4.1578247e-09 -8.5749256e-10 -6.8045502e-10 -394.99188 0 1809214 -394.99188 -394.99188 3.3756837e-10 2.1958154e-10 -1.5724311e-10 9.5036669e-10 -394.99188 0 Loop time of 1.40742 on 1 procs for 1004 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988100515 -394.991884692 -394.991884692 Force two-norm initial, final = 0.656224 1.52463e-12 Force max component initial, final = 0.603126 1.14262e-12 Final line search alpha, max atom move = 1 1.14262e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2095 | 1.2095 | 1.2095 | 0.0 | 85.94 Neigh | 0.034833 | 0.034833 | 0.034833 | 0.0 | 2.47 Comm | 0.035577 | 0.035577 | 0.035577 | 0.0 | 2.53 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.08 Other | | 0.1261 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 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 : 1809214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809214 -395.07533 -395.07533 -136.43183 205.53306 -107.16929 -507.65926 -395.07533 0 1809300 -395.07933 -395.07933 14.793484 24.981426 9.5361904 9.8628355 -395.07933 0 1809400 -395.07941 -395.07941 -0.22013531 -0.0027646259 -0.13487065 -0.52277066 -395.07941 0 1809500 -395.07941 -395.07941 -0.14374305 -1.0952358 -0.63863947 1.3026461 -395.07941 0 1809600 -395.07941 -395.07941 -0.0021725731 0.0162111 -0.012666144 -0.010062675 -395.07941 0 1809700 -395.07941 -395.07941 -0.0017927235 0.0037673296 -0.014046982 0.0049014816 -395.07941 0 1809800 -395.07941 -395.07941 -0.0014708948 -0.0012032146 -0.0018940669 -0.001315403 -395.07941 0 1809900 -395.07941 -395.07941 -2.3187693e-05 2.6539698e-05 -7.6979088e-05 -1.9123691e-05 -395.07941 0 1810000 -395.07941 -395.07941 5.8059313e-07 7.1209095e-07 4.8829587e-07 5.4139258e-07 -395.07941 0 1810003 -395.07941 -395.07941 -2.3589361e-07 -3.3320063e-07 -2.1815297e-07 -1.5632722e-07 -395.07941 0 Loop time of 1.27531 on 1 procs for 789 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075330327 -395.079411659 -395.079411659 Force two-norm initial, final = 0.691952 5.19592e-10 Force max component initial, final = 0.610049 4.00134e-10 Final line search alpha, max atom move = 1 4.00134e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 80.12 Neigh | 0.0621 | 0.0621 | 0.0621 | 0.0 | 4.87 Comm | 0.0486 | 0.0486 | 0.0486 | 0.0 | 3.81 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.1418 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 Neighbor list builds = 109 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 : 1810003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810003 -395.16429 -395.16429 -189.94107 81.750307 -111.04659 -540.52691 -395.16429 0 1810100 -395.16857 -395.16857 -49.983739 -35.208051 -22.151818 -92.591348 -395.16857 0 1810200 -395.1686 -395.1686 1.1900124 -2.2589245 2.7849865 3.0439752 -395.1686 0 1810300 -395.1686 -395.1686 0.12628638 0.1426141 0.29349703 -0.057251976 -395.1686 0 1810400 -395.1686 -395.1686 -0.098097075 -0.11801144 -0.33232807 0.15604828 -395.1686 0 1810500 -395.1686 -395.1686 -0.057777754 -0.054683498 -0.080566704 -0.03808306 -395.1686 0 1810600 -395.1686 -395.1686 -0.0085395446 0.00023956776 -0.005936325 -0.019921877 -395.1686 0 1810700 -395.1686 -395.1686 0.0011375589 0.0027850643 0.0030853844 -0.0024577722 -395.1686 0 1810800 -395.1686 -395.1686 -6.7069953e-05 -2.8783495e-05 -3.1652342e-05 -0.00014077402 -395.1686 0 1810900 -395.1686 -395.1686 -4.9905446e-10 2.1854464e-09 -4.9405845e-09 1.2579747e-09 -395.1686 0 1810955 -395.1686 -395.1686 -2.4678775e-09 -4.3647828e-09 4.7456111e-10 -3.5134108e-09 -395.1686 0 Loop time of 2.04567 on 1 procs for 952 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164291907 -395.168604166 -395.168604166 Force two-norm initial, final = 0.694628 7.23465e-12 Force max component initial, final = 0.649395 5.24084e-12 Final line search alpha, max atom move = 1 5.24084e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 84.29 Neigh | 0.081487 | 0.081487 | 0.081487 | 0.0 | 3.98 Comm | 0.054049 | 0.054049 | 0.054049 | 0.0 | 2.64 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.013434 | 0.013434 | 0.013434 | 0.0 | 0.66 Other | | 0.1722 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23945 ave 23945 max 23945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23945 Ave neighs/atom = 206.422 Neighbor list builds = 106 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 : 1810955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810955 -395.25064 -395.25064 -266.13534 -138.96438 -106.57738 -552.86425 -395.25064 0 1811000 -395.25476 -395.25476 33.377913 28.830989 34.646916 36.655832 -395.25476 0 1811100 -395.25494 -395.25494 -4.452025 -12.353646 3.0535378 -4.0559667 -395.25494 0 1811200 -395.25495 -395.25495 0.39808742 0.29802649 0.05854813 0.83768765 -395.25495 0 1811300 -395.25495 -395.25495 0.54016405 1.0869153 0.033910613 0.49966623 -395.25495 0 1811400 -395.25495 -395.25495 0.23983759 -0.035204679 0.33201107 0.42270639 -395.25495 0 1811500 -395.25495 -395.25495 0.0041882713 0.013426983 -0.0026626337 0.0018004643 -395.25495 0 1811600 -395.25495 -395.25495 0.0026468978 0.00033357471 0.0073589914 0.00024812733 -395.25495 0 1811683 -395.25495 -395.25495 -9.2856299e-05 0.0010230374 -0.0010278567 -0.00027374962 -395.25495 0 Loop time of 0.844971 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 = -395.250640904 -395.254950114 -395.254950114 Force two-norm initial, final = 0.720935 4.41646e-06 Force max component initial, final = 0.664039 1.23404e-06 Final line search alpha, max atom move = 1 1.23404e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70403 | 0.70403 | 0.70403 | 0.0 | 83.32 Neigh | 0.046319 | 0.046319 | 0.046319 | 0.0 | 5.48 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 2.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.08 Other | | 0.06884 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811683 -395.32986 -395.32986 -340.37599 -342.24456 -104.96556 -573.91784 -395.32986 0 1811700 -395.33373 -395.33373 -168.19227 -212.37375 -78.512439 -213.69061 -395.33373 0 1811800 -395.3343 -395.3343 3.1805623 0.74711856 0.7204131 8.0741553 -395.3343 0 1811900 -395.33431 -395.33431 0.71294811 1.3773649 0.54353076 0.21794864 -395.33431 0 1812000 -395.33431 -395.33431 0.28063999 0.14052734 0.96153933 -0.26014669 -395.33431 0 1812100 -395.33431 -395.33431 -0.16643345 -0.0512246 -0.22169944 -0.2263763 -395.33431 0 1812200 -395.33431 -395.33431 -0.0036715289 0.031366955 -0.027971361 -0.014410181 -395.33431 0 1812300 -395.33431 -395.33431 -0.0032334549 -0.0048376523 -0.0032257685 -0.0016369437 -395.33431 0 1812400 -395.33431 -395.33431 -0.00028221205 -0.001335265 -0.00033842889 0.00082705775 -395.33431 0 1812500 -395.33431 -395.33431 1.7552864e-10 7.4749653e-09 -3.1524552e-09 -3.7959241e-09 -395.33431 0 1812600 -395.33431 -395.33431 -1.0678478e-08 -8.2858929e-09 -8.6149435e-09 -1.5134596e-08 -395.33431 0 1812670 -395.33431 -395.33431 2.7102497e-09 7.1906023e-09 1.979443e-09 -1.039296e-09 -395.33431 0 Loop time of 1.80244 on 1 procs for 987 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.329855364 -395.33431054 -395.33431054 Force two-norm initial, final = 0.834205 9.20849e-12 Force max component initial, final = 0.689084 8.63124e-12 Final line search alpha, max atom move = 1 8.63124e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5734 | 1.5734 | 1.5734 | 0.0 | 87.29 Neigh | 0.036712 | 0.036712 | 0.036712 | 0.0 | 2.04 Comm | 0.049368 | 0.049368 | 0.049368 | 0.0 | 2.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.06 Other | | 0.1417 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23998 ave 23998 max 23998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23998 Ave neighs/atom = 206.879 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812670 -395.39654 -395.39654 -329.14668 -427.7117 -66.553152 -493.17518 -395.39654 0 1812700 -395.39941 -395.39941 -26.664567 -87.159642 -4.5840948 11.750037 -395.39941 0 1812800 -395.39964 -395.39964 -11.752825 -0.892839 -17.487877 -16.877759 -395.39964 0 1812900 -395.39965 -395.39965 0.14259943 0.26351903 -0.085247506 0.24952676 -395.39965 0 1813000 -395.39965 -395.39965 0.0005711274 5.3243164e-05 -0.0012745408 0.0029346798 -395.39965 0 1813100 -395.39965 -395.39965 0.00026947189 3.4642882e-05 -0.0003349257 0.0011086985 -395.39965 0 1813200 -395.39965 -395.39965 -5.3840666e-08 2.0791101e-06 -2.5926706e-06 3.5203856e-07 -395.39965 0 1813300 -395.39965 -395.39965 -7.9408026e-08 -8.6282355e-08 -7.0435504e-08 -8.1506219e-08 -395.39965 0 1813320 -395.39965 -395.39965 -7.3600501e-10 -7.3716083e-09 3.7322771e-09 1.4313162e-09 -395.39965 0 Loop time of 1.27866 on 1 procs for 650 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.396543934 -395.399648852 -395.399648852 Force two-norm initial, final = 0.803469 1.28795e-11 Force max component initial, final = 0.591886 8.84629e-12 Final line search alpha, max atom move = 1 8.84629e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 86.10 Neigh | 0.049388 | 0.049388 | 0.049388 | 0.0 | 3.86 Comm | 0.041431 | 0.041431 | 0.041431 | 0.0 | 3.24 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.08601 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23999 ave 23999 max 23999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23999 Ave neighs/atom = 206.888 Neighbor list builds = 85 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 : 1813320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813320 -395.44285 -395.44285 -250.9504 -390.67088 -16.710874 -345.46944 -395.44285 0 1813400 -395.44427 -395.44427 -1.9216573 -2.13 -1.920688 -1.714284 -395.44427 0 1813500 -395.44431 -395.44431 0.49024262 0.51124999 0.46803041 0.49144745 -395.44431 0 1813600 -395.44431 -395.44431 -0.073694695 -0.20134397 -0.053850671 0.034110557 -395.44431 0 1813700 -395.44431 -395.44431 -6.7910847e-06 0.00013520812 -0.00014358325 -1.1998127e-05 -395.44431 0 1813800 -395.44431 -395.44431 -1.6379919e-07 3.3024503e-07 1.159934e-06 -1.9815766e-06 -395.44431 0 1813900 -395.44431 -395.44431 1.2166207e-08 1.0164901e-08 1.3047553e-08 1.3286167e-08 -395.44431 0 1813962 -395.44431 -395.44431 7.6697469e-09 1.0489776e-08 7.1357124e-09 5.3837519e-09 -395.44431 0 Loop time of 1.748 on 1 procs for 642 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.44285007 -395.444311536 -395.444311536 Force two-norm initial, final = 0.634775 1.85342e-11 Force max component initial, final = 0.468677 1.25848e-11 Final line search alpha, max atom move = 1 1.25848e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 83.49 Neigh | 0.057492 | 0.057492 | 0.057492 | 0.0 | 3.29 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 1.46 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.05 Other | | 0.2046 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 62 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 : 1813962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813962 -395.46568 -395.46568 -119.92223 -248.57116 36.869429 -148.06494 -395.46568 0 1814000 -395.46595 -395.46595 27.896812 44.785844 7.5557386 31.348852 -395.46595 0 1814100 -395.46597 -395.46597 -0.61498434 -1.1315084 -0.083085873 -0.63035879 -395.46597 0 1814200 -395.46597 -395.46597 -0.027647639 -0.0077310267 -0.020114219 -0.055097672 -395.46597 0 1814300 -395.46597 -395.46597 -0.36733389 -0.58688517 -0.65476307 0.13964657 -395.46597 0 1814400 -395.46597 -395.46597 0.0001061801 -0.0015262922 -0.00049872446 0.0023435569 -395.46597 0 1814500 -395.46597 -395.46597 -0.00048083778 -0.00017419372 -0.0005495323 -0.00071878733 -395.46597 0 1814600 -395.46597 -395.46597 7.5342132e-06 6.8663527e-06 1.2799463e-05 2.9368239e-06 -395.46597 0 1814673 -395.46597 -395.46597 -8.838977e-09 2.2339664e-07 5.7543134e-08 -3.074567e-07 -395.46597 0 Loop time of 1.09561 on 1 procs for 711 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.46567543 -395.465971101 -395.465971101 Force two-norm initial, final = 0.352309 5.15964e-10 Force max component initial, final = 0.298112 3.6871e-10 Final line search alpha, max atom move = 1 3.6871e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92043 | 0.92043 | 0.92043 | 0.0 | 84.01 Neigh | 0.042561 | 0.042561 | 0.042561 | 0.0 | 3.88 Comm | 0.038392 | 0.038392 | 0.038392 | 0.0 | 3.50 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.09335 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23988 ave 23988 max 23988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23988 Ave neighs/atom = 206.793 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814673 -395.46568 -395.46568 30.34882 -59.603952 93.861143 56.789269 -395.46568 0 1814700 -395.46578 -395.46578 -0.88963464 0.62939391 -2.6392752 -0.65902269 -395.46578 0 1814800 -395.46579 -395.46579 0.7730495 1.6086702 1.4274887 -0.71701038 -395.46579 0 1814900 -395.46579 -395.46579 0.28230624 0.02099896 0.45664911 0.36927064 -395.46579 0 1815000 -395.46579 -395.46579 0.59988232 1.27647 0.49435148 0.028825455 -395.46579 0 1815100 -395.46579 -395.46579 0.09576268 -0.23729084 -0.25058328 0.77516216 -395.46579 0 1815200 -395.46579 -395.46579 -0.029700517 -0.039353124 -0.02373677 -0.026011658 -395.46579 0 1815300 -395.46579 -395.46579 -0.0018293902 -0.0021526893 -0.00098006624 -0.002355415 -395.46579 0 1815400 -395.46579 -395.46579 2.6729527e-05 -7.2344344e-05 0.00012891159 2.3621334e-05 -395.46579 0 1815500 -395.46579 -395.46579 1.6898169e-07 1.1955539e-07 2.0291957e-07 1.8447011e-07 -395.46579 0 1815600 -395.46579 -395.46579 -2.9090413e-10 -1.6135014e-09 -5.022996e-12 7.45812e-10 -395.46579 0 1815700 -395.46579 -395.46579 -2.1808867e-09 -1.5255406e-09 -1.9376396e-09 -3.07948e-09 -395.46579 0 1815769 -395.46579 -395.46579 -2.1470488e-09 -1.4818768e-09 -3.817388e-09 -1.1418817e-09 -395.46579 0 Loop time of 1.97862 on 1 procs for 1096 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.465680221 -395.465787869 -395.465787869 Force two-norm initial, final = 0.152599 5.14664e-12 Force max component initial, final = 0.112551 4.57712e-12 Final line search alpha, max atom move = 1 4.57712e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 90.70 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 1.15 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 1.74 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.06 Other | | 0.1255 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 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 : 1815769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815769 -395.48331 -395.48331 -128.4497 -62.080316 -153.62701 -169.64178 -395.48331 0 1815800 -395.48359 -395.48359 2.5794167 4.3723922 0.31321958 3.0526384 -395.48359 0 1815900 -395.48363 -395.48363 -1.5097306 -3.6828659 -3.2449485 2.3986228 -395.48363 0 1816000 -395.48363 -395.48363 -0.061348938 -0.82691996 0.61451539 0.028357758 -395.48363 0 1816100 -395.48363 -395.48363 -0.050247174 -0.09801086 -0.021651458 -0.031079204 -395.48363 0 Loop time of 0.416377 on 1 procs for 331 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.483311952 -395.483626319 -395.483626319 Force two-norm initial, final = 0.288355 0.000128872 Force max component initial, final = 0.203428 0.000117506 Final line search alpha, max atom move = 1 0.000117506 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34703 | 0.34703 | 0.34703 | 0.0 | 83.35 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 5.37 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 2.89 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.10 Other | | 0.03444 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1816100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816100 -395.46309 -395.46309 143.2617 96.534523 143.98224 189.26834 -395.46309 0 1816200 -395.46346 -395.46346 6.6755801 8.3621529 -0.22228643 11.886874 -395.46346 0 1816300 -395.46346 -395.46346 -0.21233269 -0.085271692 0.1514794 -0.70320577 -395.46346 0 1816400 -395.46346 -395.46346 -0.11300275 -0.040654375 -0.36091654 0.062562656 -395.46346 0 1816500 -395.46346 -395.46346 0.0012759498 -0.24479387 0.054621111 0.19400061 -395.46346 0 1816600 -395.46346 -395.46346 0.048618511 0.038877081 0.030718686 0.076259766 -395.46346 0 1816624 -395.46346 -395.46346 0.00074362111 0.00042505536 0.0014855963 0.00032021169 -395.46346 0 Loop time of 0.703205 on 1 procs for 524 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.463093517 -395.463461726 -395.463461726 Force two-norm initial, final = 0.312245 2.49026e-06 Force max component initial, final = 0.226927 1.78137e-06 Final line search alpha, max atom move = 1 1.78137e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59788 | 0.59788 | 0.59788 | 0.0 | 85.02 Neigh | 0.019214 | 0.019214 | 0.019214 | 0.0 | 2.73 Comm | 0.017719 | 0.017719 | 0.017719 | 0.0 | 2.52 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.08 Other | | 0.06772 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23950 ave 23950 max 23950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23950 Ave neighs/atom = 206.466 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816624 -395.42216 -395.42216 222.03383 171.52586 208.92229 285.65333 -395.42216 0 1816700 -395.42287 -395.42287 1.2527984 1.1019113 1.6058256 1.0506584 -395.42287 0 1816800 -395.42288 -395.42288 0.30822586 0.50227355 0.27193883 0.15046519 -395.42288 0 1816900 -395.42288 -395.42288 0.24620913 0.34906348 -0.096037746 0.48560165 -395.42288 0 1817000 -395.42288 -395.42288 -0.28294555 -0.26822551 -0.2722437 -0.30836742 -395.42288 0 1817100 -395.42288 -395.42288 -0.036097304 -0.05237972 -0.021529966 -0.034382228 -395.42288 0 1817140 -395.42288 -395.42288 -0.023022859 -0.020658598 -0.055695299 0.0072853196 -395.42288 0 Loop time of 0.690055 on 1 procs for 516 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.42215772 -395.422883521 -395.422883521 Force two-norm initial, final = 0.477313 7.34549e-05 Force max component initial, final = 0.342548 6.68006e-05 Final line search alpha, max atom move = 1 6.68006e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54631 | 0.54631 | 0.54631 | 0.0 | 79.17 Neigh | 0.079048 | 0.079048 | 0.079048 | 0.0 | 11.46 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 2.48 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.04697 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23962 ave 23962 max 23962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23962 Ave neighs/atom = 206.569 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 : 1817140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817140 -395.36389 -395.36389 258.35564 179.54416 240.20186 355.32091 -395.36389 0 1817200 -395.36505 -395.36505 -11.694279 -6.8174452 -16.170397 -12.094995 -395.36505 0 1817300 -395.3651 -395.3651 2.0045733 2.5494677 2.2844861 1.1797663 -395.3651 0 1817400 -395.3651 -395.3651 0.11877184 -0.049920409 0.058079313 0.34815662 -395.3651 0 1817500 -395.3651 -395.3651 -0.17547335 -0.21541849 -0.12917495 -0.18182662 -395.3651 0 1817600 -395.3651 -395.3651 -1.1374636e-05 -5.628319e-05 -1.3793289e-07 2.2297215e-05 -395.3651 0 1817700 -395.3651 -395.3651 6.3744828e-07 7.5675488e-06 -3.2347969e-06 -2.4204071e-06 -395.3651 0 1817800 -395.3651 -395.3651 5.4019644e-09 5.3416301e-08 -1.6165168e-08 -2.104524e-08 -395.3651 0 1817894 -395.3651 -395.3651 4.6396866e-09 -3.7788428e-09 1.1909545e-08 5.7883575e-09 -395.3651 0 Loop time of 1.18216 on 1 procs for 754 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.363891326 -395.365096609 -395.365096609 Force two-norm initial, final = 0.565481 1.65705e-11 Force max component initial, final = 0.426204 1.42888e-11 Final line search alpha, max atom move = 1 1.42888e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 84.96 Neigh | 0.045473 | 0.045473 | 0.045473 | 0.0 | 3.85 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 3.53 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.06 Other | | 0.08971 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 Neighbor list builds = 92 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 : 1817894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817894 -395.29791 -395.29791 300.96735 206.99048 250.45579 445.45578 -395.29791 0 1817900 -395.29939 -395.29939 -125.15142 -240.959 -182.60423 48.108968 -395.29939 0 1818000 -395.30016 -395.30016 -2.5456013 -17.531578 5.1913874 4.7033866 -395.30016 0 1818100 -395.30017 -395.30017 -0.30132571 -0.15543939 -0.44592245 -0.30261528 -395.30017 0 1818200 -395.30017 -395.30017 0.43967489 0.16776427 0.94099537 0.21026502 -395.30017 0 1818300 -395.30017 -395.30017 0.0023462606 0.041906342 -0.050211798 0.015344238 -395.30017 0 1818400 -395.30017 -395.30017 0.0069630778 0.0059098941 0.0086864778 0.0062928614 -395.30017 0 1818500 -395.30017 -395.30017 0.000893401 -0.0016841774 0.0021974751 0.0021669053 -395.30017 0 1818600 -395.30017 -395.30017 0.0016687954 0.0016918923 0.0016694083 0.0016450856 -395.30017 0 1818700 -395.30017 -395.30017 1.5243256e-09 2.8107685e-09 2.1038733e-09 -3.4166502e-10 -395.30017 0 1818800 -395.30017 -395.30017 7.1482975e-09 1.1137977e-08 1.0978735e-08 -6.7181895e-10 -395.30017 0 1818827 -395.30017 -395.30017 1.6505431e-10 -1.2205343e-09 1.9201734e-10 1.5236798e-09 -395.30017 0 Loop time of 1.55381 on 1 procs for 933 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.297910623 -395.30017324 -395.30017324 Force two-norm initial, final = 0.673474 5.20207e-12 Force max component initial, final = 0.534491 1.82839e-12 Final line search alpha, max atom move = 1 1.82839e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 84.63 Neigh | 0.066833 | 0.066833 | 0.066833 | 0.0 | 4.30 Comm | 0.032924 | 0.032924 | 0.032924 | 0.0 | 2.12 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1378 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 130 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818827 -395.23656 -395.23656 261.55369 158.84459 233.90708 391.90941 -395.23656 0 1818900 -395.23835 -395.23835 -27.106251 -44.100272 -18.876203 -18.342277 -395.23835 0 1819000 -395.23838 -395.23838 -0.66587307 -0.57046566 -0.94227249 -0.48488107 -395.23838 0 1819100 -395.23838 -395.23838 0.78348331 0.88027766 0.34938124 1.120791 -395.23838 0 1819200 -395.23838 -395.23838 0.0021966565 0.034993862 0.015223639 -0.043627531 -395.23838 0 1819300 -395.23838 -395.23838 -0.015086426 -0.049425965 -0.012265097 0.016431785 -395.23838 0 1819400 -395.23838 -395.23838 -0.01298786 -0.013504908 -0.015450814 -0.010007858 -395.23838 0 1819500 -395.23838 -395.23838 -0.0029958876 -0.0071138547 -0.0018187802 -5.5028024e-05 -395.23838 0 1819518 -395.23838 -395.23838 -0.024333324 0.0071758947 -0.067337185 -0.012838682 -395.23838 0 Loop time of 1.06057 on 1 procs for 691 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.236564337 -395.238382767 -395.238382767 Force two-norm initial, final = 0.59058 8.43163e-05 Force max component initial, final = 0.470432 8.08549e-05 Final line search alpha, max atom move = 1 8.08549e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85083 | 0.85083 | 0.85083 | 0.0 | 80.22 Neigh | 0.044855 | 0.044855 | 0.044855 | 0.0 | 4.23 Comm | 0.064634 | 0.064634 | 0.064634 | 0.0 | 6.09 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.07 Other | | 0.09927 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 78 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 : 1819518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819518 -395.1827 -395.1827 173.70154 65.968271 184.26689 270.86945 -395.1827 0 1819600 -395.18353 -395.18353 2.314663 -6.4054392 4.835927 8.5135013 -395.18353 0 1819700 -395.18354 -395.18354 -0.14379454 -0.55732758 0.15975988 -0.033815937 -395.18354 0 1819800 -395.18354 -395.18354 -0.00012900998 0.11424802 -0.11621173 0.0015766807 -395.18354 0 1819900 -395.18354 -395.18354 -0.012788801 -0.0059464535 -0.018314758 -0.014105192 -395.18354 0 1820000 -395.18354 -395.18354 -0.0026074173 -0.010104786 -0.0053480199 0.0076305543 -395.18354 0 1820100 -395.18354 -395.18354 1.1478851e-05 5.7257809e-05 0.00018252851 -0.00020534976 -395.18354 0 1820200 -395.18354 -395.18354 -3.0352812e-07 -2.396306e-06 8.5922293e-07 6.2649872e-07 -395.18354 0 1820300 -395.18354 -395.18354 -2.0187946e-08 -2.2163198e-08 -6.5400054e-09 -3.1860634e-08 -395.18354 0 1820347 -395.18354 -395.18354 -1.1594144e-08 -1.0488365e-08 -1.487781e-08 -9.416256e-09 -395.18354 0 Loop time of 1.06238 on 1 procs for 829 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182698501 -395.183539958 -395.183539958 Force two-norm initial, final = 0.407383 3.08914e-11 Force max component initial, final = 0.325262 1.78687e-11 Final line search alpha, max atom move = 1 1.78687e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90444 | 0.90444 | 0.90444 | 0.0 | 85.13 Neigh | 0.025784 | 0.025784 | 0.025784 | 0.0 | 2.43 Comm | 0.045839 | 0.045839 | 0.045839 | 0.0 | 4.31 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.08 Other | | 0.08534 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820347 -395.14014 -395.14014 105.01075 14.489747 110.78281 189.75969 -395.14014 0 1820400 -395.1405 -395.1405 0.50598746 1.0152673 3.7617645 -3.2590694 -395.1405 0 1820500 -395.14052 -395.14052 -0.52035395 -0.39690719 -1.1716116 0.0074570041 -395.14052 0 1820600 -395.14052 -395.14052 -0.21223204 -0.13047261 -0.3254882 -0.18073531 -395.14052 0 1820700 -395.14052 -395.14052 0.56834113 -0.039358412 0.76752282 0.97685899 -395.14052 0 1820800 -395.14052 -395.14052 -0.22731442 -0.24202599 -0.19832846 -0.2415888 -395.14052 0 1820900 -395.14052 -395.14052 0.0015120934 0.009438547 -0.014598901 0.0096966343 -395.14052 0 1821000 -395.14052 -395.14052 0.0091682107 0.011673809 0.017749851 -0.0019190285 -395.14052 0 1821078 -395.14052 -395.14052 0.00018893421 -9.142645e-05 0.00027641618 0.0003818129 -395.14052 0 Loop time of 1.4728 on 1 procs for 731 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.140144833 -395.140524651 -395.140524651 Force two-norm initial, final = 0.267875 3.01322e-06 Force max component initial, final = 0.227925 8.15338e-07 Final line search alpha, max atom move = 1 8.15338e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 84.49 Neigh | 0.046417 | 0.046417 | 0.046417 | 0.0 | 3.15 Comm | 0.051698 | 0.051698 | 0.051698 | 0.0 | 3.51 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.06 Other | | 0.1292 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24016 ave 24016 max 24016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24016 Ave neighs/atom = 207.034 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 : 1821078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821078 -395.11375 -395.11375 43.510706 -13.937871 23.924156 120.54583 -395.11375 0 1821100 -395.11385 -395.11385 -4.4077767 -32.654682 11.603269 7.8280833 -395.11385 0 1821200 -395.11387 -395.11387 -1.362496 1.9046376 -1.2050007 -4.7871248 -395.11387 0 1821300 -395.11387 -395.11387 0.012229759 0.014012732 0.0085054919 0.014171054 -395.11387 0 1821400 -395.11387 -395.11387 0.0020927622 0.0018974983 0.0023747 0.0020060882 -395.11387 0 1821500 -395.11387 -395.11387 3.1737512e-07 5.1926664e-07 4.1595582e-07 1.6902915e-08 -395.11387 0 1821600 -395.11387 -395.11387 -1.1322243e-08 -1.1119347e-08 -3.1542154e-08 8.6947726e-09 -395.11387 0 1821700 -395.11387 -395.11387 4.5543082e-10 -7.0899508e-10 6.674693e-10 1.4078182e-09 -395.11387 0 1821800 -395.11387 -395.11387 -3.3877108e-09 -3.6767094e-09 -3.8831015e-09 -2.6033215e-09 -395.11387 0 1821837 -395.11387 -395.11387 -5.0352154e-10 1.3759738e-09 -3.2718636e-09 3.8532524e-10 -395.11387 0 Loop time of 1.13576 on 1 procs for 759 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113753792 -395.11387046 -395.11387046 Force two-norm initial, final = 0.149801 4.47546e-12 Force max component initial, final = 0.144816 3.93102e-12 Final line search alpha, max atom move = 1 3.93102e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94218 | 0.94218 | 0.94218 | 0.0 | 82.96 Neigh | 0.030524 | 0.030524 | 0.030524 | 0.0 | 2.69 Comm | 0.056692 | 0.056692 | 0.056692 | 0.0 | 4.99 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.08 Other | | 0.1053 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24012 ave 24012 max 24012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24012 Ave neighs/atom = 207 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821837 -395.10544 -395.10544 -19.876985 -40.462979 -67.419657 48.251682 -395.10544 0 1821900 -395.10548 -395.10548 -1.5067897 -1.4690728 -1.53774 -1.5135563 -395.10548 0 1822000 -395.10548 -395.10548 0.046763831 0.062711915 0.018606868 0.05897271 -395.10548 0 1822100 -395.10548 -395.10548 -0.0011172372 -0.0010101937 -0.00099728939 -0.0013442286 -395.10548 0 1822200 -395.10548 -395.10548 -3.7845587e-05 -6.3641225e-05 -6.730369e-05 1.7408153e-05 -395.10548 0 1822300 -395.10548 -395.10548 -7.917979e-09 -1.0126911e-08 1.410967e-09 -1.5037993e-08 -395.10548 0 1822400 -395.10548 -395.10548 -2.5044304e-09 -8.7318198e-09 4.6580316e-09 -3.439503e-09 -395.10548 0 1822422 -395.10548 -395.10548 3.8763287e-09 2.2975791e-09 4.9322668e-09 4.3991401e-09 -395.10548 0 Loop time of 1.10391 on 1 procs for 585 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10544159 -395.105479614 -395.105479614 Force two-norm initial, final = 0.112143 8.44664e-12 Force max component initial, final = 0.0810006 5.92612e-12 Final line search alpha, max atom move = 1 5.92612e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96541 | 0.96541 | 0.96541 | 0.0 | 87.45 Neigh | 0.0037212 | 0.0037212 | 0.0037212 | 0.0 | 0.34 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 1.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0082953 | 0.0082953 | 0.0082953 | 0.0 | 0.75 Other | | 0.1071 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 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 : 1822422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822422 -395.11387 -395.11387 -91.216154 -83.351902 -152.52562 -37.770942 -395.11387 0 1822500 -395.11408 -395.11408 0.98929527 1.3879236 -0.32690199 1.9068642 -395.11408 0 1822600 -395.11408 -395.11408 -0.27179916 0.060086842 -0.36536574 -0.51011858 -395.11408 0 1822700 -395.11408 -395.11408 -0.15650308 -0.28394288 -0.16186788 -0.023698461 -395.11408 0 1822800 -395.11408 -395.11408 0.35052986 0.5187223 0.23604186 0.29682542 -395.11408 0 1822900 -395.11408 -395.11408 0.0022639073 -0.089989883 0.037105204 0.059676401 -395.11408 0 1823000 -395.11408 -395.11408 -0.0023421199 -0.0062631597 -0.00053513292 -0.00022806704 -395.11408 0 1823085 -395.11408 -395.11408 -9.6156307e-07 -3.082805e-06 2.319593e-07 -3.3843571e-08 -395.11408 0 Loop time of 0.741475 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113870642 -395.114078742 -395.114078742 Force two-norm initial, final = 0.21785 1.86303e-08 Force max component initial, final = 0.183245 5.01491e-09 Final line search alpha, max atom move = 1 5.01491e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65086 | 0.65086 | 0.65086 | 0.0 | 87.78 Neigh | 0.0099249 | 0.0099249 | 0.0099249 | 0.0 | 1.34 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.68 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.08 Other | | 0.06009 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23973 ave 23973 max 23973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23973 Ave neighs/atom = 206.664 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 : 1823085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823085 -395.13544 -395.13544 -171.38165 -151.30815 -217.88286 -144.95394 -395.13544 0 1823100 -395.13606 -395.13606 -10.6889 -20.261253 -19.707497 7.9020502 -395.13606 0 1823200 -395.13615 -395.13615 -2.5084135 -1.9775695 -0.073026736 -5.4746441 -395.13615 0 1823300 -395.13616 -395.13616 -2.3773433 -2.1828593 -3.5097017 -1.4394688 -395.13616 0 1823400 -395.13616 -395.13616 0.27923775 -0.24675063 -0.23008274 1.3145466 -395.13616 0 1823500 -395.13616 -395.13616 -0.0030963023 -0.003409499 -0.0033640967 -0.0025153111 -395.13616 0 1823600 -395.13616 -395.13616 4.1869644e-07 -1.0239166e-05 -1.641801e-05 2.7913265e-05 -395.13616 0 1823700 -395.13616 -395.13616 -4.7383588e-09 -1.1635654e-07 8.0024252e-08 2.2117217e-08 -395.13616 0 1823776 -395.13616 -395.13616 5.239578e-09 7.6156835e-09 7.2758971e-09 8.2715337e-10 -395.13616 0 Loop time of 0.984075 on 1 procs for 691 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135435055 -395.136158014 -395.136158014 Force two-norm initial, final = 0.370377 1.3648e-11 Force max component initial, final = 0.261724 9.14642e-12 Final line search alpha, max atom move = 1 9.14642e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84758 | 0.84758 | 0.84758 | 0.0 | 86.13 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 1.84 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 2.19 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.09594 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 35 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 : 1823776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823776 -395.1669 -395.1669 -253.21353 -234.90819 -247.87992 -276.85249 -395.1669 0 1823800 -395.16847 -395.16847 -5.892186 -25.933168 -1.9667351 10.223345 -395.16847 0 1823900 -395.16868 -395.16868 1.4030904 3.0387729 1.2624543 -0.091955906 -395.16868 0 1824000 -395.16868 -395.16868 -1.0159278 -1.2849119 -0.81103437 -0.95183706 -395.16868 0 1824100 -395.16868 -395.16868 -0.9670124 -0.75650765 -0.91428154 -1.230248 -395.16868 0 1824200 -395.16868 -395.16868 0.13982119 0.07641844 0.21032805 0.13271709 -395.16868 0 1824300 -395.16868 -395.16868 0.12097874 0.082843567 0.17493466 0.10515799 -395.16868 0 1824400 -395.16868 -395.16868 0.019479816 0.036197204 -0.0043908592 0.026633104 -395.16868 0 1824434 -395.16868 -395.16868 0.005203805 0.013711709 -0.0096306628 0.011530369 -395.16868 0 Loop time of 1.59374 on 1 procs for 658 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166903346 -395.168682129 -395.168682129 Force two-norm initial, final = 0.539433 4.39459e-05 Force max component initial, final = 0.332464 1.64619e-05 Final line search alpha, max atom move = 1 1.64619e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 84.29 Neigh | 0.05488 | 0.05488 | 0.05488 | 0.0 | 3.44 Comm | 0.042986 | 0.042986 | 0.042986 | 0.0 | 2.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.1515 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 1824434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824434 -395.20556 -395.20556 -253.96234 -222.44506 -247.38162 -292.06036 -395.20556 0 1824500 -395.20706 -395.20706 1.7538529 7.2613858 -4.7490928 2.7492656 -395.20706 0 1824600 -395.20711 -395.20711 -0.98987772 -4.5078825 -0.07861237 1.6168617 -395.20711 0 1824700 -395.20711 -395.20711 -0.33356356 -0.23222762 -0.81628769 0.047824626 -395.20711 0 1824800 -395.20711 -395.20711 0.17686664 0.066456359 0.40706194 0.057081631 -395.20711 0 1824900 -395.20711 -395.20711 -0.0030413614 -0.00054181708 0.00030636375 -0.0088886309 -395.20711 0 1825000 -395.20711 -395.20711 2.6324723e-05 9.675972e-05 2.5667849e-06 -2.0352336e-05 -395.20711 0 1825100 -395.20711 -395.20711 5.8071021e-08 3.0386302e-07 -5.626889e-07 4.3303893e-07 -395.20711 0 1825200 -395.20711 -395.20711 1.1288469e-09 -3.8014964e-08 -1.9813772e-09 4.3382881e-08 -395.20711 0 1825211 -395.20711 -395.20711 1.1340556e-08 2.6008964e-08 -1.2901088e-09 9.302813e-09 -395.20711 0 Loop time of 1.19846 on 1 procs for 777 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205564154 -395.207110988 -395.207110988 Force two-norm initial, final = 0.542443 3.34825e-11 Force max component initial, final = 0.350578 3.12118e-11 Final line search alpha, max atom move = 1 3.12118e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 84.60 Neigh | 0.046238 | 0.046238 | 0.046238 | 0.0 | 3.86 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 2.40 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1086 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 78 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 : 1825211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825211 -395.23949 -395.23949 -190.74532 -146.12426 -230.13741 -195.97429 -395.23949 0 1825300 -395.2401 -395.2401 0.52368976 0.39644848 1.3280387 -0.15341793 -395.2401 0 1825400 -395.24011 -395.24011 0.22137581 0.14621224 0.28599783 0.23191735 -395.24011 0 1825500 -395.24011 -395.24011 -0.0014305775 -0.0032202778 -0.0036151577 0.0025437031 -395.24011 0 1825600 -395.24011 -395.24011 -0.0035975281 -0.0047384063 -0.0024467572 -0.0036074207 -395.24011 0 1825627 -395.24011 -395.24011 -3.5262713e-07 2.5196141e-05 -2.5324347e-05 -9.2967504e-07 -395.24011 0 Loop time of 0.51687 on 1 procs for 416 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.239491997 -395.240109816 -395.240109816 Force two-norm initial, final = 0.408871 7.69431e-08 Force max component initial, final = 0.276144 3.03831e-08 Final line search alpha, max atom move = 1 3.03831e-08 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43915 | 0.43915 | 0.43915 | 0.0 | 84.96 Neigh | 0.021435 | 0.021435 | 0.021435 | 0.0 | 4.15 Comm | 0.015391 | 0.015391 | 0.015391 | 0.0 | 2.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.04033 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 42 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 : 1825627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825627 -395.26023 -395.26023 -131.49634 -76.668318 -182.86536 -134.95534 -395.26023 0 1825700 -395.26051 -395.26051 -2.6717325 -3.144463 -3.5779973 -1.2927374 -395.26051 0 1825800 -395.26052 -395.26052 -1.6115491 -2.2847544 -2.0447186 -0.50517447 -395.26052 0 1825900 -395.26052 -395.26052 -2.2738402 -0.88471896 -2.6051311 -3.3316705 -395.26052 0 1826000 -395.26052 -395.26052 0.80902397 0.74601517 0.83482428 0.84623246 -395.26052 0 1826100 -395.26053 -395.26053 0.12008369 0.089206332 0.032314058 0.23873067 -395.26053 0 1826200 -395.26053 -395.26053 0.084158334 0.20226716 0.13011474 -0.079906894 -395.26053 0 1826300 -395.26053 -395.26053 0.017616385 -0.042424221 0.038270666 0.05700271 -395.26053 0 1826400 -395.26053 -395.26053 -0.00030708036 0.00072966969 -0.0024042061 0.00075329532 -395.26053 0 1826500 -395.26053 -395.26053 -1.2394927e-07 3.2879127e-07 1.3844487e-06 -2.0850878e-06 -395.26053 0 1826600 -395.26053 -395.26053 -3.4488469e-08 -1.0568097e-07 2.4659082e-08 -2.2443515e-08 -395.26053 0 1826659 -395.26053 -395.26053 -5.0230481e-11 -2.5748547e-09 1.2467252e-09 1.1774381e-09 -395.26053 0 Loop time of 1.45445 on 1 procs for 1032 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260233268 -395.260525878 -395.260525878 Force two-norm initial, final = 0.291466 4.82262e-12 Force max component initial, final = 0.219362 3.08808e-12 Final line search alpha, max atom move = 1 3.08808e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 88.03 Neigh | 0.013802 | 0.013802 | 0.013802 | 0.0 | 0.95 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 2.21 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.07 Other | | 0.1268 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24104 ave 24104 max 24104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24104 Ave neighs/atom = 207.793 Neighbor list builds = 25 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 : 1826659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826659 -395.26672 -395.26672 -53.685144 33.157419 -125.79236 -68.420497 -395.26672 0 1826700 -395.26681 -395.26681 0.69037215 0.53818732 0.94322512 0.58970403 -395.26681 0 1826800 -395.26682 -395.26682 -0.10637361 -0.010476852 -0.12901975 -0.17962423 -395.26682 0 1826900 -395.26682 -395.26682 -0.079845611 -0.081482851 -0.11734844 -0.040705543 -395.26682 0 1827000 -395.26682 -395.26682 -0.24242131 -0.32783663 -0.27085938 -0.12856793 -395.26682 0 1827100 -395.26682 -395.26682 -0.0079367838 -0.0060438053 -0.02142653 0.0036599838 -395.26682 0 1827200 -395.26682 -395.26682 -0.0049427538 -0.0049641342 -0.0041655019 -0.0056986254 -395.26682 0 1827300 -395.26682 -395.26682 -0.0012660497 -0.0018451878 -0.00069954324 -0.0012534182 -395.26682 0 1827400 -395.26682 -395.26682 0.00049900906 0.00063195852 0.00038515662 0.00047991205 -395.26682 0 1827500 -395.26682 -395.26682 -3.0651648e-07 -1.5379456e-06 9.2643596e-07 -3.0803982e-07 -395.26682 0 1827542 -395.26682 -395.26682 -2.3403002e-08 8.9417813e-08 -5.3755929e-08 -1.0587089e-07 -395.26682 0 Loop time of 1.09145 on 1 procs for 883 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266719303 -395.266816058 -395.266816058 Force two-norm initial, final = 0.178044 1.97196e-10 Force max component initial, final = 0.15087 1.26973e-10 Final line search alpha, max atom move = 1 1.26973e-10 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97383 | 0.97383 | 0.97383 | 0.0 | 89.22 Neigh | 0.007134 | 0.007134 | 0.007134 | 0.0 | 0.65 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.41 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.08 Other | | 0.08312 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 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 : 1827542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827542 -395.25825 -395.25825 54.532292 187.47537 -74.942468 51.063975 -395.25825 0 1827600 -395.25834 -395.25834 -0.43493808 1.1730685 -4.274475 1.7965923 -395.25834 0 1827700 -395.25835 -395.25835 0.10968954 0.63948473 0.49779789 -0.808214 -395.25835 0 1827800 -395.25835 -395.25835 -0.32207986 -0.56674303 0.16451846 -0.56401503 -395.25835 0 1827900 -395.25835 -395.25835 -0.085875642 -0.014733617 -0.192478 -0.050415304 -395.25835 0 1828000 -395.25835 -395.25835 0.0058176704 0.0049352329 0.0089663716 0.0035514066 -395.25835 0 1828100 -395.25835 -395.25835 2.8098273e-06 2.2653914e-07 -1.8022734e-05 2.6225677e-05 -395.25835 0 1828200 -395.25835 -395.25835 8.8933788e-07 2.1882236e-06 1.868448e-06 -1.388658e-06 -395.25835 0 1828300 -395.25835 -395.25835 4.8647576e-09 5.9765634e-09 3.454658e-09 5.1630515e-09 -395.25835 0 1828400 -395.25835 -395.25835 -3.3426074e-09 -3.3993435e-09 -4.6313383e-09 -1.9971404e-09 -395.25835 0 1828475 -395.25835 -395.25835 -5.7413507e-10 -8.4578717e-10 -5.9696262e-10 -2.7965543e-10 -395.25835 0 Loop time of 1.62776 on 1 procs for 933 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258245864 -395.258346191 -395.258346191 Force two-norm initial, final = 0.250742 1.65606e-12 Force max component initial, final = 0.224831 1.01415e-12 Final line search alpha, max atom move = 1 1.01415e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4226 | 1.4226 | 1.4226 | 0.0 | 87.40 Neigh | 0.024839 | 0.024839 | 0.024839 | 0.0 | 1.53 Comm | 0.045925 | 0.045925 | 0.045925 | 0.0 | 2.82 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.07 Other | | 0.133 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 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 : 1828475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828475 -395.23237 -395.23237 187.29596 361.33311 -24.167519 224.72228 -395.23237 0 1828500 -395.23311 -395.23311 -48.480932 -63.532324 -35.795163 -46.115307 -395.23311 0 1828600 -395.2332 -395.2332 -1.3473387 -1.6692755 -0.52517795 -1.8475627 -395.2332 0 1828700 -395.2332 -395.2332 -1.0874143 -0.013530929 -1.7504072 -1.4983047 -395.2332 0 1828800 -395.2332 -395.2332 -0.89683638 -0.95194954 -1.7521586 0.013598951 -395.2332 0 1828900 -395.2332 -395.2332 0.046284964 0.051241925 0.21635557 -0.1287426 -395.2332 0 1829000 -395.2332 -395.2332 -0.020813246 -0.095081797 0.027070778 0.0055712819 -395.2332 0 1829100 -395.2332 -395.2332 -0.012646714 -0.016276585 0.0092060935 -0.030869652 -395.2332 0 1829200 -395.2332 -395.2332 0.00035341892 -0.025952657 0.0094414735 0.01757144 -395.2332 0 1829300 -395.2332 -395.2332 0.0001634935 0.00014435671 0.00020640385 0.00013971994 -395.2332 0 1829400 -395.2332 -395.2332 6.1859121e-06 -3.0900299e-06 -3.690457e-06 2.5338223e-05 -395.2332 0 1829500 -395.2332 -395.2332 3.1383371e-07 2.2033362e-07 2.1422526e-07 5.0694225e-07 -395.2332 0 1829600 -395.2332 -395.2332 1.071231e-08 1.3618872e-08 1.0804107e-08 7.7139502e-09 -395.2332 0 1829700 -395.2332 -395.2332 7.9391093e-10 -1.3780309e-09 2.3891008e-09 1.3706629e-09 -395.2332 0 1829704 -395.2332 -395.2332 6.6780568e-09 7.1895891e-09 2.8247175e-09 1.0019864e-08 -395.2332 0 Loop time of 1.92672 on 1 procs for 1229 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.23237475 -395.23320105 -395.23320105 Force two-norm initial, final = 0.517307 1.57581e-11 Force max component initial, final = 0.433365 1.20188e-11 Final line search alpha, max atom move = 1 1.20188e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 85.68 Neigh | 0.043755 | 0.043755 | 0.043755 | 0.0 | 2.27 Comm | 0.046985 | 0.046985 | 0.046985 | 0.0 | 2.44 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.07 Other | | 0.1834 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 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 : 1829704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829704 -395.18778 -395.18778 293.77704 473.17752 21.885688 386.26793 -395.18778 0 1829800 -395.18997 -395.18997 -2.3540546 2.8970928 4.6297852 -14.589042 -395.18997 0 1829900 -395.18999 -395.18999 1.8695865 2.9206592 0.93575514 1.7523452 -395.18999 0 1830000 -395.18999 -395.18999 0.29614748 1.1997992 0.030304651 -0.34166143 -395.18999 0 1830100 -395.18999 -395.18999 0.40058973 0.31879918 0.48915249 0.39381752 -395.18999 0 1830200 -395.18999 -395.18999 0.0010561951 0.017180343 0.0041410076 -0.018152765 -395.18999 0 1830268 -395.18999 -395.18999 -5.2104715e-05 8.722737e-05 -0.0004292319 0.00018569038 -395.18999 0 Loop time of 0.96138 on 1 procs for 564 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187783376 -395.189993466 -395.189993466 Force two-norm initial, final = 0.745931 6.36107e-07 Force max component initial, final = 0.567655 5.15273e-07 Final line search alpha, max atom move = 1 5.15273e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80658 | 0.80658 | 0.80658 | 0.0 | 83.90 Neigh | 0.04732 | 0.04732 | 0.04732 | 0.0 | 4.92 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 2.45 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.08306 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24160 ave 24160 max 24160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24160 Ave neighs/atom = 208.276 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830268 -395.12812 -395.12812 320.72623 423.47381 58.354467 480.35041 -395.12812 0 1830300 -395.13143 -395.13143 20.851767 20.653281 22.390399 19.511623 -395.13143 0 1830400 -395.13171 -395.13171 -0.77501194 4.2484458 -2.6621494 -3.9113322 -395.13171 0 1830500 -395.13172 -395.13172 -0.013680118 -0.053906737 0.32767385 -0.31480746 -395.13172 0 1830600 -395.13172 -395.13172 -0.14520939 -0.074680877 -0.18692484 -0.17402246 -395.13172 0 1830700 -395.13172 -395.13172 -0.012958029 -0.016268937 -0.0050856648 -0.017519486 -395.13172 0 1830800 -395.13172 -395.13172 -0.00072354629 -0.0022555616 0.00016102105 -7.6098345e-05 -395.13172 0 1830900 -395.13172 -395.13172 -2.2213775e-05 1.1204984e-05 -7.8823144e-05 9.7683643e-07 -395.13172 0 1831000 -395.13172 -395.13172 -8.2053239e-08 1.991359e-06 1.8013723e-07 -2.4176559e-06 -395.13172 0 1831036 -395.13172 -395.13172 -1.4150509e-08 -1.8149758e-07 -1.3678922e-06 1.5069383e-06 -395.13172 0 Loop time of 1.45459 on 1 procs for 768 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128119993 -395.131716296 -395.131716296 Force two-norm initial, final = 0.791267 2.47142e-09 Force max component initial, final = 0.576494 1.80879e-09 Final line search alpha, max atom move = 1 1.80879e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 84.77 Neigh | 0.049522 | 0.049522 | 0.049522 | 0.0 | 3.40 Comm | 0.030307 | 0.030307 | 0.030307 | 0.0 | 2.08 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1405 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24157 ave 24157 max 24157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24157 Ave neighs/atom = 208.25 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 : 1831036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831036 -395.06145 -395.06145 292.3084 252.92201 94.926951 529.07623 -395.06145 0 1831100 -395.0664 -395.0664 10.6382 6.6278177 19.605523 5.681258 -395.0664 0 1831200 -395.06652 -395.06652 -0.47495283 0.75038114 -0.92181224 -1.2534274 -395.06652 0 1831300 -395.06652 -395.06652 1.0478485 1.351014 1.0889286 0.70360302 -395.06652 0 1831400 -395.06652 -395.06652 0.39577012 1.3072744 0.94202032 -1.0619843 -395.06652 0 1831500 -395.06652 -395.06652 -0.12410812 -0.1474209 -0.075332169 -0.1495713 -395.06652 0 1831600 -395.06652 -395.06652 -4.4646842e-05 0.0040223461 -0.00064237267 -0.0035139139 -395.06652 0 1831700 -395.06652 -395.06652 1.0148341e-07 -1.5765949e-06 -1.3402793e-06 3.2213245e-06 -395.06652 0 1831800 -395.06652 -395.06652 4.1044181e-07 4.4121762e-07 4.095673e-09 7.8601215e-07 -395.06652 0 1831900 -395.06652 -395.06652 3.7453379e-09 2.3264347e-09 5.7392857e-09 3.1702932e-09 -395.06652 0 1831959 -395.06652 -395.06652 -4.2047919e-09 -4.4943706e-09 -4.896804e-09 -3.2232011e-09 -395.06652 0 Loop time of 1.50646 on 1 procs for 923 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.061447225 -395.066519511 -395.066519511 Force two-norm initial, final = 0.740485 9.16711e-12 Force max component initial, final = 0.635279 5.88313e-12 Final line search alpha, max atom move = 1 5.88313e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 82.45 Neigh | 0.056785 | 0.056785 | 0.056785 | 0.0 | 3.77 Comm | 0.056506 | 0.056506 | 0.056506 | 0.0 | 3.75 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.07 Other | | 0.1499 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24128 ave 24128 max 24128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24128 Ave neighs/atom = 208 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 : 1831959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831959 -394.99672 -394.99672 208.85649 21.072444 112.81656 492.68046 -394.99672 0 1832000 -395.00156 -395.00156 -24.290917 -47.331322 -27.888718 2.347289 -395.00156 0 1832100 -395.00192 -395.00192 -0.60582515 -0.33795168 -1.8069409 0.32741715 -395.00192 0 1832200 -395.00193 -395.00193 2.9354421 2.1480446 3.390065 3.2682167 -395.00193 0 1832300 -395.00193 -395.00193 -0.016586647 -0.16205492 0.1144321 -0.0021371167 -395.00193 0 1832400 -395.00193 -395.00193 -0.29832541 -0.47505556 0.10617869 -0.52609938 -395.00193 0 1832500 -395.00193 -395.00193 -0.0036420808 -0.0081804469 -0.00090139648 -0.001844399 -395.00193 0 1832600 -395.00193 -395.00193 -0.003791994 -0.0081642753 0.0079428867 -0.011154593 -395.00193 0 1832700 -395.00193 -395.00193 2.9214471e-06 -3.7804876e-05 -0.00060691228 0.0006534815 -395.00193 0 1832800 -395.00193 -395.00193 -1.2804068e-07 -2.4592545e-07 -1.8195966e-08 -1.2000061e-07 -395.00193 0 1832900 -395.00193 -395.00193 -1.3033966e-08 -1.2205069e-08 -1.2279377e-08 -1.4617453e-08 -395.00193 0 1833000 -395.00193 -395.00193 4.2212013e-09 6.2981236e-10 8.4310931e-09 3.6026984e-09 -395.00193 0 1833030 -395.00193 -395.00193 -8.9582457e-10 -9.3440935e-10 -9.4749335e-10 -8.05571e-10 -395.00193 0 Loop time of 2.43362 on 1 procs for 1071 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.996717569 -395.001930867 -395.001930867 Force two-norm initial, final = 0.638453 2.14745e-12 Force max component initial, final = 0.59189 1.13869e-12 Final line search alpha, max atom move = 1 1.13869e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0395 | 2.0395 | 2.0395 | 0.0 | 83.81 Neigh | 0.096838 | 0.096838 | 0.096838 | 0.0 | 3.98 Comm | 0.061464 | 0.061464 | 0.061464 | 0.0 | 2.53 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.05 Other | | 0.2342 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 88 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 : 1833030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833030 -394.93585 -394.93585 98.133097 -194.79598 109.68236 379.51291 -394.93585 0 1833100 -394.93941 -394.93941 -20.098529 2.0071505 -20.273995 -42.028741 -394.93941 0 1833200 -394.9395 -394.9395 -0.58920452 0.60235047 -1.876311 -0.49365307 -394.9395 0 1833300 -394.9395 -394.9395 -0.10740728 -0.30693051 -0.32654637 0.31125504 -394.9395 0 1833400 -394.9395 -394.9395 0.057443472 0.057743231 -0.038675317 0.1532625 -394.9395 0 1833500 -394.9395 -394.9395 -0.20011659 -0.18310765 -0.32084025 -0.09640186 -394.9395 0 1833600 -394.9395 -394.9395 2.4313884e-05 3.4295617e-05 4.8704014e-05 -1.0057977e-05 -394.9395 0 1833700 -394.9395 -394.9395 3.0969687e-06 3.1299743e-06 2.7207437e-06 3.4401882e-06 -394.9395 0 1833800 -394.9395 -394.9395 -9.1149629e-09 1.72545e-09 -1.8412969e-08 -1.065737e-08 -394.9395 0 1833900 -394.9395 -394.9395 7.8730711e-09 3.7489054e-09 8.0301572e-09 1.1840151e-08 -394.9395 0 1833903 -394.9395 -394.9395 6.2014895e-10 7.8669638e-10 9.5479009e-10 1.1896039e-10 -394.9395 0 Loop time of 1.30537 on 1 procs for 873 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935847348 -394.939499674 -394.939499674 Force two-norm initial, final = 0.555598 1.89029e-12 Force max component initial, final = 0.456142 1.14763e-12 Final line search alpha, max atom move = 1 1.14763e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 85.29 Neigh | 0.050588 | 0.050588 | 0.050588 | 0.0 | 3.88 Comm | 0.032585 | 0.032585 | 0.032585 | 0.0 | 2.50 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.07 Other | | 0.1077 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 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 : 1833903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833903 -394.87544 -394.87544 51.257323 -231.71249 90.820789 294.66367 -394.87544 0 1834000 -394.878 -394.878 -0.52016023 0.12805578 0.47547314 -2.1640096 -394.878 0 1834100 -394.87803 -394.87803 0.36825527 0.41341154 -0.056328554 0.74768283 -394.87803 0 1834200 -394.87803 -394.87803 0.13333814 0.19849173 0.032773691 0.16874899 -394.87803 0 1834300 -394.87803 -394.87803 0.039300939 -0.26455374 0.26835916 0.11409739 -394.87803 0 1834400 -394.87803 -394.87803 -0.00054612692 -0.0056370727 -0.0044067826 0.0084054745 -394.87803 0 1834500 -394.87803 -394.87803 -0.012845992 -0.046360729 -0.022710178 0.030532933 -394.87803 0 1834600 -394.87803 -394.87803 -0.0051819215 -0.0064695754 -0.0035312062 -0.0055449829 -394.87803 0 1834700 -394.87803 -394.87803 -3.0247731e-06 -5.7259006e-06 -8.2170918e-07 -2.5267093e-06 -394.87803 0 1834800 -394.87803 -394.87803 3.3543937e-09 -3.1446156e-08 -7.5640966e-09 4.9073434e-08 -394.87803 0 1834900 -394.87803 -394.87803 -8.7147997e-10 -2.2963838e-09 -3.9330761e-09 3.61502e-09 -394.87803 0 1835000 -394.87803 -394.87803 -5.1760506e-09 -1.3335675e-08 -4.0259705e-09 1.8334937e-09 -394.87803 0 1835046 -394.87803 -394.87803 -3.6729646e-10 -2.4651344e-09 2.9090154e-09 -1.5457703e-09 -394.87803 0 Loop time of 1.93933 on 1 procs for 1143 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.875439504 -394.878026548 -394.878026548 Force two-norm initial, final = 0.486431 5.08392e-12 Force max component initial, final = 0.354254 3.49717e-12 Final line search alpha, max atom move = 1 3.49717e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6887 | 1.6887 | 1.6887 | 0.0 | 87.07 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 1.93 Comm | 0.060021 | 0.060021 | 0.060021 | 0.0 | 3.09 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.07 Other | | 0.1518 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835046 -394.81849 -394.81849 90.418255 -124.86308 81.201761 314.91608 -394.81849 0 1835100 -394.8212 -394.8212 -12.894875 -5.6869371 -18.790309 -14.207378 -394.8212 0 1835200 -394.82129 -394.82129 5.4514977 7.5647399 -0.43408342 9.2238366 -394.82129 0 1835300 -394.8213 -394.8213 -0.00065941004 -0.33775123 0.0059727538 0.32980024 -394.8213 0 1835400 -394.8213 -394.8213 0.00019683824 0.00031492681 0.00023348363 4.2104285e-05 -394.8213 0 1835500 -394.8213 -394.8213 -4.8593376e-07 -5.8529664e-07 1.06475e-07 -9.7897963e-07 -394.8213 0 1835553 -394.8213 -394.8213 1.6399223e-08 1.3379167e-07 -2.3124051e-09 -8.2281599e-08 -394.8213 0 Loop time of 0.68504 on 1 procs for 507 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.818486389 -394.82129516 -394.82129516 Force two-norm initial, final = 0.446236 4.77403e-10 Force max component initial, final = 0.378671 1.6096e-10 Final line search alpha, max atom move = 1 1.6096e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56748 | 0.56748 | 0.56748 | 0.0 | 82.84 Neigh | 0.041546 | 0.041546 | 0.041546 | 0.0 | 6.06 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.88 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.08 Other | | 0.0556 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24035 ave 24035 max 24035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24035 Ave neighs/atom = 207.198 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835553 -394.77003 -394.77003 125.06674 -43.642818 73.289831 345.55322 -394.77003 0 1835600 -394.77296 -394.77296 -28.507927 -8.6473256 -55.339271 -21.537186 -394.77296 0 1835700 -394.77304 -394.77304 -1.1438859 0.40432865 -2.3178661 -1.5181203 -394.77304 0 1835800 -394.77304 -394.77304 -0.29618277 -0.43626632 0.14660075 -0.59888276 -394.77304 0 1835900 -394.77304 -394.77304 -0.084584825 -0.12487624 0.24559809 -0.37447633 -394.77304 0 1836000 -394.77304 -394.77304 0.070605665 0.066340961 0.14271236 0.0027636764 -394.77304 0 1836100 -394.77305 -394.77305 0.032619927 0.051618382 -0.008890235 0.055131635 -394.77305 0 1836200 -394.77305 -394.77305 0.096279215 0.047113492 0.11807093 0.12365323 -394.77305 0 1836300 -394.77305 -394.77305 -0.0045594191 0.021774727 -0.059381827 0.023928842 -394.77305 0 1836400 -394.77305 -394.77305 0.0015027414 0.0014580567 0.0021108293 0.00093933827 -394.77305 0 1836500 -394.77305 -394.77305 -1.4429964e-07 -2.3551328e-07 1.1875706e-06 -1.3849562e-06 -394.77305 0 1836600 -394.77305 -394.77305 -1.5376104e-08 -1.1970225e-08 -1.0358594e-08 -2.3799493e-08 -394.77305 0 1836700 -394.77305 -394.77305 4.0074704e-09 4.643175e-09 1.4963396e-09 5.8828967e-09 -394.77305 0 1836750 -394.77305 -394.77305 -1.2192339e-09 -9.9537662e-10 -7.2989795e-10 -1.9324271e-09 -394.77305 0 Loop time of 1.67111 on 1 procs for 1197 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.77002755 -394.773045059 -394.773045059 Force two-norm initial, final = 0.456011 3.14159e-12 Force max component initial, final = 0.415613 2.32412e-12 Final line search alpha, max atom move = 1 2.32412e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 86.16 Neigh | 0.055871 | 0.055871 | 0.055871 | 0.0 | 3.34 Comm | 0.042578 | 0.042578 | 0.042578 | 0.0 | 2.55 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.08 Other | | 0.1312 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24047 ave 24047 max 24047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24047 Ave neighs/atom = 207.302 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836750 -394.73202 -394.73202 146.3864 8.465054 60.369435 370.3247 -394.73202 0 1836800 -394.73486 -394.73486 4.1368689 26.817494 -12.336387 -2.0705001 -394.73486 0 1836900 -394.73497 -394.73497 -0.042614102 -0.66232542 1.2284047 -0.69392155 -394.73497 0 1837000 -394.73498 -394.73498 -0.032626573 -0.2375555 0.022618754 0.11705703 -394.73498 0 1837100 -394.73498 -394.73498 -0.027006991 -0.0073365123 0.0049004177 -0.078584879 -394.73498 0 1837200 -394.73498 -394.73498 -3.4241391e-05 0.00013478233 -0.0001707851 -6.6721408e-05 -394.73498 0 1837300 -394.73498 -394.73498 -9.822345e-08 -1.3314061e-07 5.4105448e-08 -2.1563518e-07 -394.73498 0 1837400 -394.73498 -394.73498 1.9778793e-08 1.1134952e-09 4.2258346e-08 1.5964538e-08 -394.73498 0 1837500 -394.73498 -394.73498 -4.2847017e-10 -7.2383897e-10 5.2882083e-10 -1.0903924e-09 -394.73498 0 1837600 -394.73498 -394.73498 1.2116455e-09 1.3210651e-09 4.6042946e-11 2.2678284e-09 -394.73498 0 1837700 -394.73498 -394.73498 4.8160605e-10 1.0936928e-09 1.3056876e-09 -9.5456231e-10 -394.73498 0 1837742 -394.73498 -394.73498 -1.5913081e-09 -2.2405206e-09 -2.9035262e-10 -2.2430512e-09 -394.73498 0 Loop time of 1.62624 on 1 procs for 992 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.732019749 -394.734977913 -394.734977913 Force two-norm initial, final = 0.476313 3.86167e-12 Force max component initial, final = 0.445539 2.69856e-12 Final line search alpha, max atom move = 1 2.69856e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 85.14 Neigh | 0.068774 | 0.068774 | 0.068774 | 0.0 | 4.23 Comm | 0.063634 | 0.063634 | 0.063634 | 0.0 | 3.91 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.07 Other | | 0.1078 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 97 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 : 1837742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837742 -394.70472 -394.70472 152.93872 39.455621 40.182357 379.17817 -394.70472 0 1837800 -394.70722 -394.70722 0.57021206 9.383314 18.874302 -26.54698 -394.70722 0 1837900 -394.70728 -394.70728 -12.109381 -6.5554187 -13.954596 -15.81813 -394.70728 0 1838000 -394.70728 -394.70728 -0.58942598 0.41551522 -1.2678389 -0.91595425 -394.70728 0 1838100 -394.70728 -394.70728 -0.011555318 -0.052481632 0.080518572 -0.062702893 -394.70728 0 1838200 -394.70728 -394.70728 0.12460235 0.17087889 0.14404946 0.058878705 -394.70728 0 1838300 -394.70728 -394.70728 -0.00034820228 0.0015282208 -0.0035179727 0.00094514508 -394.70728 0 1838400 -394.70728 -394.70728 -0.00099619121 -0.0013247101 -0.0001454093 -0.0015184542 -394.70728 0 1838492 -394.70728 -394.70728 -6.3427506e-06 -7.9509623e-06 -4.9147957e-06 -6.1624936e-06 -394.70728 0 Loop time of 0.900197 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.704724117 -394.707284337 -394.707284337 Force two-norm initial, final = 0.481013 6.32075e-08 Force max component initial, final = 0.456339 1.40954e-08 Final line search alpha, max atom move = 1 1.40954e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74795 | 0.74795 | 0.74795 | 0.0 | 83.09 Neigh | 0.055202 | 0.055202 | 0.055202 | 0.0 | 6.13 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 2.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.08 Other | | 0.07025 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838492 -394.68711 -394.68711 139.76807 49.390089 14.336566 355.57755 -394.68711 0 1838500 -394.68837 -394.68837 8.1868228 27.914528 26.323996 -29.678056 -394.68837 0 1838600 -394.68896 -394.68896 2.8828472 0.64265379 3.8119501 4.1939377 -394.68896 0 1838700 -394.68896 -394.68896 0.57708562 0.29813014 0.78429395 0.64883277 -394.68896 0 1838800 -394.68896 -394.68896 0.28768033 0.36711645 0.37366534 0.12225919 -394.68896 0 1838900 -394.68896 -394.68896 -0.010040254 -0.015660986 0.043465362 -0.057925139 -394.68896 0 1839000 -394.68896 -394.68896 4.9920803e-05 0.0016905946 0.00058311703 -0.0021239492 -394.68896 0 1839100 -394.68896 -394.68896 5.2564778e-05 5.8905961e-05 0.00014495617 -4.6167793e-05 -394.68896 0 1839200 -394.68896 -394.68896 6.7169253e-08 3.2039361e-06 2.4463752e-06 -5.4488036e-06 -394.68896 0 1839300 -394.68896 -394.68896 2.7425285e-08 -1.9764076e-08 1.5725721e-08 8.6314212e-08 -394.68896 0 1839337 -394.68896 -394.68896 -2.8204481e-09 -3.8116332e-09 -2.6652109e-09 -1.9845003e-09 -394.68896 0 Loop time of 1.64354 on 1 procs for 845 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687105312 -394.688964358 -394.688964358 Force two-norm initial, final = 0.446711 6.50336e-12 Force max component initial, final = 0.428074 4.5901e-12 Final line search alpha, max atom move = 1 4.5901e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 83.84 Neigh | 0.045321 | 0.045321 | 0.045321 | 0.0 | 2.76 Comm | 0.044992 | 0.044992 | 0.044992 | 0.0 | 2.74 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.05 Other | | 0.1743 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24053 ave 24053 max 24053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24053 Ave neighs/atom = 207.353 Neighbor list builds = 56 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 : 1839337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839337 -394.67702 -394.67702 100.97561 33.6869 -12.722961 281.96288 -394.67702 0 1839400 -394.678 -394.678 -4.1660423 0.27373898 -8.3519473 -4.4199186 -394.678 0 1839500 -394.67804 -394.67804 0.18298863 0.93674952 1.4996438 -1.8874274 -394.67804 0 1839600 -394.67804 -394.67804 -0.29783293 -0.14001777 -0.42173195 -0.33174907 -394.67804 0 1839700 -394.67804 -394.67804 0.43362203 0.28479063 0.28971629 0.72635917 -394.67804 0 1839800 -394.67804 -394.67804 0.0049873204 0.0057346262 0.0046015361 0.0046257988 -394.67804 0 1839900 -394.67804 -394.67804 -1.133379e-05 5.1635103e-05 -3.6090342e-05 -4.9546131e-05 -394.67804 0 1840000 -394.67804 -394.67804 -6.9664474e-09 -5.5207982e-08 7.3044956e-08 -3.8736316e-08 -394.67804 0 1840100 -394.67804 -394.67804 -4.5627581e-08 -7.2790981e-08 5.9629606e-09 -7.0054724e-08 -394.67804 0 1840178 -394.67804 -394.67804 -1.2843089e-09 -1.6957259e-09 -8.8865977e-10 -1.2685412e-09 -394.67804 0 Loop time of 1.21916 on 1 procs for 841 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677016686 -394.67804066 -394.67804066 Force two-norm initial, final = 0.351693 6.10475e-12 Force max component initial, final = 0.339545 2.04244e-12 Final line search alpha, max atom move = 1 2.04244e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 85.10 Neigh | 0.047556 | 0.047556 | 0.047556 | 0.0 | 3.90 Comm | 0.029286 | 0.029286 | 0.029286 | 0.0 | 2.40 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1037 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 88 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 : 1840178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840178 -394.67188 -394.67188 53.493608 14.421172 -31.636914 177.69657 -394.67188 0 1840200 -394.67222 -394.67222 -17.198187 -47.131732 10.241022 -14.70385 -394.67222 0 1840300 -394.67226 -394.67226 1.4764853 0.57852774 2.4179451 1.432983 -394.67226 0 1840400 -394.67226 -394.67226 0.28843797 0.57273465 0.078257568 0.21432169 -394.67226 0 1840500 -394.67226 -394.67226 0.15556624 0.13782051 -0.015781132 0.34465934 -394.67226 0 1840600 -394.67226 -394.67226 -0.040279398 -0.2033855 0.055694493 0.026852816 -394.67226 0 1840700 -394.67226 -394.67226 0.038755092 0.048783928 0.019897664 0.047583683 -394.67226 0 1840800 -394.67226 -394.67226 -0.030577897 -0.095550975 0.022234446 -0.018417163 -394.67226 0 1840882 -394.67226 -394.67226 0.00039068593 -0.068640678 0.035136086 0.03467665 -394.67226 0 Loop time of 1.06969 on 1 procs for 704 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671875974 -394.672260542 -394.672260542 Force two-norm initial, final = 0.22347 0.000102788 Force max component initial, final = 0.214028 8.26833e-05 Final line search alpha, max atom move = 1 8.26833e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89569 | 0.89569 | 0.89569 | 0.0 | 83.73 Neigh | 0.037592 | 0.037592 | 0.037592 | 0.0 | 3.51 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 2.30 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.07 Other | | 0.1109 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24049 ave 24049 max 24049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24049 Ave neighs/atom = 207.319 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840882 -394.66995 -394.66995 18.364069 17.36157 -36.335138 74.065777 -394.66995 0 1840900 -394.67002 -394.67002 2.8789823 2.6983446 2.5776984 3.3609039 -394.67002 0 1841000 -394.67003 -394.67003 1.2719937 1.7476398 0.18060359 1.8877378 -394.67003 0 1841100 -394.67003 -394.67003 -0.015309269 -0.019664448 -0.018470139 -0.007793219 -394.67003 0 1841200 -394.67003 -394.67003 -0.26243441 -0.44133253 -0.33345857 -0.01251213 -394.67003 0 1841300 -394.67003 -394.67003 -0.0084213078 -0.0074300208 -0.0057893313 -0.012044571 -394.67003 0 1841400 -394.67003 -394.67003 -1.411241e-05 -4.2954366e-05 -4.5739231e-05 4.6356366e-05 -394.67003 0 1841500 -394.67003 -394.67003 -4.7295564e-05 -4.3694053e-05 -5.9279483e-05 -3.8913156e-05 -394.67003 0 1841600 -394.67003 -394.67003 -4.8585573e-06 -4.9616795e-06 -4.7254917e-06 -4.8885005e-06 -394.67003 0 1841700 -394.67003 -394.67003 -1.7815259e-09 -2.4481216e-09 -2.737723e-09 -1.5873296e-10 -394.67003 0 1841756 -394.67003 -394.67003 -1.033096e-10 -2.0318378e-09 1.2070603e-09 5.1484869e-10 -394.67003 0 Loop time of 1.10095 on 1 procs for 874 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669954071 -394.670026783 -394.670026783 Force two-norm initial, final = 0.10362 3.3299e-12 Force max component initial, final = 0.0892181 2.44754e-12 Final line search alpha, max atom move = 1 2.44754e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96313 | 0.96313 | 0.96313 | 0.0 | 87.48 Neigh | 0.012826 | 0.012826 | 0.012826 | 0.0 | 1.16 Comm | 0.029813 | 0.029813 | 0.029813 | 0.0 | 2.71 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.094 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 22 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 : 1841756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841756 -394.67076 -394.67076 -4.8569689 40.287435 -30.612312 -24.24603 -394.67076 0 1841800 -394.67078 -394.67078 6.4173052 7.4140334 2.7674885 9.0703936 -394.67078 0 1841900 -394.67078 -394.67078 -0.15962946 -0.18807484 -0.19538884 -0.095424705 -394.67078 0 1842000 -394.67078 -394.67078 0.060075587 -0.0016541457 0.080183034 0.10169787 -394.67078 0 1842100 -394.67078 -394.67078 0.060923169 0.071381984 0.014216193 0.097171329 -394.67078 0 1842200 -394.67078 -394.67078 -2.5627145e-05 0.00085672112 -0.00011484734 -0.00081875522 -394.67078 0 1842300 -394.67078 -394.67078 -8.2822381e-06 -1.7610619e-05 -7.1363803e-06 -9.9714618e-08 -394.67078 0 1842400 -394.67078 -394.67078 -8.8705985e-08 -4.8428179e-08 -2.3542855e-08 -1.9414692e-07 -394.67078 0 1842488 -394.67078 -394.67078 -6.9315631e-10 8.9241953e-10 -1.1433455e-09 -1.8285429e-09 -394.67078 0 Loop time of 1.0212 on 1 procs for 732 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.67076196 -394.670782652 -394.670782652 Force two-norm initial, final = 0.0683413 3.04075e-12 Force max component initial, final = 0.0485312 2.20274e-12 Final line search alpha, max atom move = 1 2.20274e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91168 | 0.91168 | 0.91168 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.23 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.08581 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842488 -394.67483 -394.67483 -34.295215 52.409182 -27.921206 -127.37362 -394.67483 0 1842500 -394.67498 -394.67498 -31.019285 -17.864058 5.1850069 -80.378803 -394.67498 0 1842600 -394.67504 -394.67504 0.14984812 0.89107344 -1.5144321 1.0729031 -394.67504 0 1842700 -394.67504 -394.67504 0.11081164 0.24337092 0.11813962 -0.029075618 -394.67504 0 1842800 -394.67504 -394.67504 0.16461197 0.034023254 0.42639358 0.033419064 -394.67504 0 1842900 -394.67504 -394.67504 -0.032648597 -0.13225782 -0.0063486326 0.040660658 -394.67504 0 1843000 -394.67504 -394.67504 -0.01409866 -0.014579346 -0.010699448 -0.017017186 -394.67504 0 1843100 -394.67504 -394.67504 -0.032836346 -0.030790403 -0.047320975 -0.020397661 -394.67504 0 1843200 -394.67504 -394.67504 -0.041641768 -0.049761664 -0.044869045 -0.030294594 -394.67504 0 1843300 -394.67504 -394.67504 3.003169e-07 6.0757622e-07 7.7387138e-07 -4.804969e-07 -394.67504 0 1843400 -394.67504 -394.67504 8.2457471e-09 1.1634322e-08 5.8919909e-09 7.2109289e-09 -394.67504 0 1843415 -394.67504 -394.67504 9.9026121e-10 5.2516932e-09 -3.0415138e-09 7.6060427e-10 -394.67504 0 Loop time of 1.25845 on 1 procs for 927 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674833019 -394.675044708 -394.675044708 Force two-norm initial, final = 0.17269 7.90737e-12 Force max component initial, final = 0.153435 6.32516e-12 Final line search alpha, max atom move = 1 6.32516e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0766 | 1.0766 | 1.0766 | 0.0 | 85.55 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 1.57 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 4.81 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.07 Other | | 0.1004 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 Neighbor list builds = 42 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 : 1843415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843415 -394.68369 -394.68369 -81.26145 34.986121 -37.414662 -241.35581 -394.68369 0 1843500 -394.68442 -394.68442 -2.5777747 -4.7233071 -1.3203359 -1.6896811 -394.68442 0 1843600 -394.68443 -394.68443 1.9547553 0.59123466 2.3139454 2.9590857 -394.68443 0 1843700 -394.68444 -394.68444 -0.62037094 -0.80710872 -0.37830172 -0.67570238 -394.68444 0 1843800 -394.68444 -394.68444 0.0040326185 -0.023809962 0.01403719 0.021870627 -394.68444 0 1843900 -394.68444 -394.68444 0.0090614961 0.010654568 0.025914714 -0.0093847935 -394.68444 0 1844000 -394.68444 -394.68444 0.001242514 0.00069211176 0.0020395186 0.00099591158 -394.68444 0 1844100 -394.68444 -394.68444 4.625776e-06 -2.6582536e-05 1.6880765e-05 2.3579099e-05 -394.68444 0 1844119 -394.68444 -394.68444 -3.3290647e-08 5.2991103e-06 -3.9167972e-07 -5.0073025e-06 -394.68444 0 Loop time of 1.25804 on 1 procs for 704 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68369258 -394.684437746 -394.684437746 Force two-norm initial, final = 0.303769 1.70345e-08 Force max component initial, final = 0.290718 6.3812e-09 Final line search alpha, max atom move = 1 6.3812e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 85.43 Neigh | 0.031746 | 0.031746 | 0.031746 | 0.0 | 2.52 Comm | 0.061112 | 0.061112 | 0.061112 | 0.0 | 4.86 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.06 Other | | 0.08953 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24066 ave 24066 max 24066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24066 Ave neighs/atom = 207.466 Neighbor list builds = 60 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 : 1844119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844119 -394.70005 -394.70005 -139.93161 -3.3466707 -57.382967 -359.06519 -394.70005 0 1844200 -394.70172 -394.70172 -2.1463877 -8.0014359 12.886985 -11.324712 -394.70172 0 1844300 -394.70177 -394.70177 0.43246377 0.3325785 -0.013768904 0.97858172 -394.70177 0 1844400 -394.70177 -394.70177 0.14173276 0.1502261 0.13370429 0.14126789 -394.70177 0 1844500 -394.70177 -394.70177 -0.00047350148 -0.0034647304 -0.0023083994 0.0043526254 -394.70177 0 1844600 -394.70177 -394.70177 -0.0001057901 -0.00011431806 -0.00011406708 -8.898515e-05 -394.70177 0 1844700 -394.70177 -394.70177 -5.9837735e-09 -3.2509011e-08 1.5491707e-10 1.4402773e-08 -394.70177 0 1844790 -394.70177 -394.70177 8.8802492e-09 7.4106971e-09 1.2649942e-09 1.7965056e-08 -394.70177 0 Loop time of 1.18873 on 1 procs for 671 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.700054531 -394.701766926 -394.701766926 Force two-norm initial, final = 0.447942 2.40855e-11 Force max component initial, final = 0.43243 2.16376e-11 Final line search alpha, max atom move = 1 2.16376e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97279 | 0.97279 | 0.97279 | 0.0 | 81.83 Neigh | 0.079932 | 0.079932 | 0.079932 | 0.0 | 6.72 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.21 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1088 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 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 : 1844790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844790 -394.72772 -394.72772 -193.22537 -37.161385 -79.607496 -462.90722 -394.72772 0 1844800 -394.72978 -394.72978 270.65233 235.23599 145.39984 431.32116 -394.72978 0 1844900 -394.73066 -394.73066 -0.67611586 1.5231875 -1.7096142 -1.8419208 -394.73066 0 1845000 -394.73068 -394.73068 0.15722396 -0.028533465 0.18158958 0.31861577 -394.73068 0 1845100 -394.73069 -394.73069 0.1409234 0.18914393 0.16632103 0.067305229 -394.73069 0 1845200 -394.73069 -394.73069 -0.00056986757 0.0020118388 -0.0014303434 -0.0022910981 -394.73069 0 1845300 -394.73069 -394.73069 -0.00085217493 2.2943364e-07 0.0013633848 -0.003920139 -394.73069 0 1845400 -394.73069 -394.73069 1.6032744e-07 3.7708332e-07 5.2329774e-06 -5.1290784e-06 -394.73069 0 1845497 -394.73069 -394.73069 -2.7800549e-08 -1.2182388e-08 -5.286078e-08 -1.8358477e-08 -394.73069 0 Loop time of 1.27506 on 1 procs for 707 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.727717715 -394.730685557 -394.730685557 Force two-norm initial, final = 0.580879 1.19633e-10 Force max component initial, final = 0.557328 6.3616e-11 Final line search alpha, max atom move = 1 6.3616e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 79.78 Neigh | 0.069658 | 0.069658 | 0.069658 | 0.0 | 5.46 Comm | 0.052785 | 0.052785 | 0.052785 | 0.0 | 4.14 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1344 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845497 -394.77044 -394.77044 -225.5886 -48.193461 -95.851388 -532.72095 -394.77044 0 1845500 -394.77068 -394.77068 110.31604 30.935464 53.670211 246.34244 -394.77068 0 1845600 -394.7744 -394.7744 -37.411504 -38.150158 -31.201087 -42.883268 -394.7744 0 1845700 -394.77447 -394.77447 -0.0083898503 0.14362784 0.21868813 -0.38748552 -394.77447 0 1845800 -394.77448 -394.77448 0.079012637 0.066452329 0.025633183 0.1449524 -394.77448 0 1845900 -394.77448 -394.77448 0.0044599276 0.005636961 0.0057073383 0.0020354836 -394.77448 0 1846000 -394.77448 -394.77448 -0.00049969291 -3.3683577e-05 -0.00079850372 -0.00066689144 -394.77448 0 1846100 -394.77448 -394.77448 -1.5187934e-07 -3.268175e-06 5.4719276e-06 -2.6593906e-06 -394.77448 0 1846198 -394.77448 -394.77448 1.7187326e-08 -1.3851316e-06 2.6769138e-07 1.1690022e-06 -394.77448 0 Loop time of 1.04508 on 1 procs for 701 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770436517 -394.774475476 -394.774475476 Force two-norm initial, final = 0.671173 2.21447e-09 Force max component initial, final = 0.641129 1.66619e-09 Final line search alpha, max atom move = 1 1.66619e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88397 | 0.88397 | 0.88397 | 0.0 | 84.58 Neigh | 0.044267 | 0.044267 | 0.044267 | 0.0 | 4.24 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 2.27 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.07 Other | | 0.09227 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24094 ave 24094 max 24094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24094 Ave neighs/atom = 207.707 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846198 -394.82989 -394.82989 -228.34369 -26.237189 -101.96287 -556.83101 -394.82989 0 1846200 -394.83013 -394.83013 -57.154375 -84.987888 -81.217976 -5.2572591 -394.83013 0 1846300 -394.83429 -394.83429 -1.9024315 1.6814421 -7.5389558 0.15021921 -394.83429 0 1846400 -394.83436 -394.83436 -0.38164554 -0.68269133 -0.43139373 -0.030851566 -394.83436 0 1846500 -394.83436 -394.83436 -0.30557526 0.19869462 -0.14165054 -0.97376987 -394.83436 0 1846600 -394.83436 -394.83436 -0.29479457 -0.29032016 -0.29811948 -0.29594407 -394.83436 0 1846700 -394.83436 -394.83436 -0.036298572 -0.061988639 -0.04605916 -0.00084791625 -394.83436 0 1846800 -394.83436 -394.83436 -0.0041255798 -0.043956298 0.0091092533 0.022470305 -394.83436 0 1846900 -394.83436 -394.83436 -0.012947083 -0.014693444 -0.010104374 -0.014043432 -394.83436 0 1847000 -394.83436 -394.83436 0.00072394836 0.0007953365 0.00073716831 0.00063934026 -394.83436 0 1847100 -394.83436 -394.83436 2.357587e-06 1.7258305e-05 -4.1880741e-06 -5.9974696e-06 -394.83436 0 1847200 -394.83436 -394.83436 3.028147e-08 1.8941328e-08 5.5960263e-09 6.6307057e-08 -394.83436 0 1847284 -394.83436 -394.83436 4.3154422e-08 1.0877432e-07 -1.3806963e-07 1.5875857e-07 -394.83436 0 Loop time of 1.96417 on 1 procs for 1086 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.829893516 -394.834360585 -394.834360585 Force two-norm initial, final = 0.701852 2.86773e-10 Force max component initial, final = 0.669845 1.90997e-10 Final line search alpha, max atom move = 1 1.90997e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 88.91 Neigh | 0.039828 | 0.039828 | 0.039828 | 0.0 | 2.03 Comm | 0.052412 | 0.052412 | 0.052412 | 0.0 | 2.67 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.06 Other | | 0.1243 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24114 ave 24114 max 24114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24114 Ave neighs/atom = 207.879 Neighbor list builds = 70 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 : 1847284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847284 -394.90443 -394.90443 -202.86009 34.634966 -101.17239 -542.04285 -394.90443 0 1847300 -394.908 -394.908 41.044285 90.372962 148.80358 -116.04369 -394.908 0 1847400 -394.90867 -394.90867 -14.859873 -25.624423 -1.557065 -17.398132 -394.90867 0 1847500 -394.90867 -394.90867 -1.2932175 -0.93376243 -0.34696088 -2.5989291 -394.90867 0 1847600 -394.90867 -394.90867 -0.67572907 -1.3911765 -0.57897882 -0.057031919 -394.90867 0 1847700 -394.90867 -394.90867 -0.098390813 -0.086591502 -0.072998221 -0.13558272 -394.90867 0 1847800 -394.90867 -394.90867 -0.099846224 -0.02517413 -0.16098985 -0.11337469 -394.90867 0 1847868 -394.90867 -394.90867 -0.071314942 -0.077701334 -0.012396428 -0.12384706 -394.90867 0 Loop time of 0.780425 on 1 procs for 584 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.904425705 -394.908671284 -394.908671284 Force two-norm initial, final = 0.686009 0.000205004 Force max component initial, final = 0.651776 0.000148941 Final line search alpha, max atom move = 1 0.000148941 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63472 | 0.63472 | 0.63472 | 0.0 | 81.33 Neigh | 0.072025 | 0.072025 | 0.072025 | 0.0 | 9.23 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 2.54 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.07 Other | | 0.05312 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 Neighbor list builds = 69 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847868 -394.9892 -394.9892 -155.00773 140.9573 -101.28026 -504.70024 -394.9892 0 1847900 -394.99267 -394.99267 -4.3817026 -7.318396 1.5672817 -7.3939937 -394.99267 0 1848000 -394.99292 -394.99292 -1.1197709 -1.0670674 -0.73314869 -1.5590966 -394.99292 0 1848100 -394.99293 -394.99293 -0.64693872 -1.0248784 -0.47875759 -0.43718016 -394.99293 0 1848200 -394.99293 -394.99293 0.020423731 0.35646888 -0.54058507 0.24538738 -394.99293 0 1848300 -394.99293 -394.99293 0.01928255 -0.042113341 0.062382936 0.037578056 -394.99293 0 1848400 -394.99293 -394.99293 0.023900363 0.017129042 0.042225745 0.012346301 -394.99293 0 1848500 -394.99293 -394.99293 0.12388818 0.11299763 0.13087402 0.1277929 -394.99293 0 1848600 -394.99293 -394.99293 0.1117016 0.12113506 0.11057334 0.1033964 -394.99293 0 1848700 -394.99293 -394.99293 0.00054999622 -0.0014118767 -0.0008259731 0.0038878384 -394.99293 0 1848800 -394.99293 -394.99293 1.0970233e-05 1.8650165e-05 1.5219934e-05 -9.5939857e-07 -394.99293 0 1848900 -394.99293 -394.99293 5.1742539e-09 -2.4681362e-08 1.6645578e-08 2.3558546e-08 -394.99293 0 1848964 -394.99293 -394.99293 7.2829092e-08 6.589111e-08 3.8952022e-08 1.1364414e-07 -394.99293 0 Loop time of 1.34754 on 1 procs for 1096 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989199731 -394.992927525 -394.992927525 Force two-norm initial, final = 0.66251 1.64913e-10 Force max component initial, final = 0.606657 1.36636e-10 Final line search alpha, max atom move = 1 1.36636e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 84.90 Neigh | 0.05924 | 0.05924 | 0.05924 | 0.0 | 4.40 Comm | 0.036629 | 0.036629 | 0.036629 | 0.0 | 2.72 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.08 Other | | 0.1063 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848964 -395.07747 -395.07747 -133.1566 212.05631 -112.92553 -498.60058 -395.07747 0 1849000 -395.08101 -395.08101 -12.69663 -48.635764 -5.8012877 16.347163 -395.08101 0 1849100 -395.08134 -395.08134 19.17172 30.678533 -0.74330506 27.579933 -395.08134 0 1849200 -395.08135 -395.08135 -0.38872242 -0.9228066 0.77710681 -1.0204675 -395.08135 0 1849300 -395.08135 -395.08135 0.030769193 0.013567837 0.0031575745 0.075582168 -395.08135 0 1849400 -395.08135 -395.08135 -0.00041401981 0.00035299719 -7.123935e-05 -0.0015238173 -395.08135 0 1849500 -395.08135 -395.08135 -4.6036283e-06 -7.1045347e-06 -8.4537447e-06 1.7473944e-06 -395.08135 0 1849600 -395.08135 -395.08135 -5.2979424e-09 -5.56968e-09 -3.5534658e-08 2.5210511e-08 -395.08135 0 1849700 -395.08135 -395.08135 -2.099128e-08 -2.5986885e-08 -2.4917253e-08 -1.2069701e-08 -395.08135 0 1849800 -395.08135 -395.08135 5.1922836e-09 1.4842363e-09 4.8990492e-09 9.1935654e-09 -395.08135 0 1849857 -395.08135 -395.08135 -4.0426096e-09 -3.4137786e-09 -4.6442965e-09 -4.0697536e-09 -395.08135 0 Loop time of 1.02604 on 1 procs for 893 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 = -395.077465408 -395.081350904 -395.081350904 Force two-norm initial, final = 0.685819 8.6887e-12 Force max component initial, final = 0.599173 5.58059e-12 Final line search alpha, max atom move = 1 5.58059e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85605 | 0.85605 | 0.85605 | 0.0 | 83.43 Neigh | 0.058338 | 0.058338 | 0.058338 | 0.0 | 5.69 Comm | 0.028822 | 0.028822 | 0.028822 | 0.0 | 2.81 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.16 Other | | 0.08099 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23930 ave 23930 max 23930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23930 Ave neighs/atom = 206.293 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 : 1849857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849857 -395.16715 -395.16715 -214.99004 67.897529 -132.63263 -580.23502 -395.16715 0 1849900 -395.17204 -395.17204 -1.1451403 3.8422693 -7.6697036 0.39201332 -395.17204 0 1850000 -395.17232 -395.17232 -0.84175282 0.98211875 -0.75654927 -2.7508279 -395.17232 0 1850100 -395.17232 -395.17232 -1.7492285 -1.2369225 -0.62698069 -3.3837822 -395.17232 0 1850200 -395.17232 -395.17232 -0.14489002 -0.33733133 -0.33044748 0.23310873 -395.17232 0 1850300 -395.17232 -395.17232 0.023410442 0.049409578 -0.073170677 0.093992425 -395.17232 0 1850400 -395.17232 -395.17232 0.00028636137 0.001058335 -0.00071468786 0.00051543696 -395.17232 0 1850500 -395.17232 -395.17232 -4.2560865e-06 -2.8977898e-06 -4.7267508e-06 -5.143719e-06 -395.17232 0 1850600 -395.17232 -395.17232 6.8094611e-07 4.5137699e-07 6.4571538e-07 9.4574595e-07 -395.17232 0 1850696 -395.17232 -395.17232 -6.0102189e-09 -8.3897842e-09 -4.2251032e-09 -5.4157691e-09 -395.17232 0 Loop time of 1.06822 on 1 procs for 839 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16715058 -395.1723222 -395.1723222 Force two-norm initial, final = 0.745968 1.48576e-11 Force max component initial, final = 0.69712 1.00734e-11 Final line search alpha, max atom move = 1 1.00734e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90757 | 0.90757 | 0.90757 | 0.0 | 84.96 Neigh | 0.038985 | 0.038985 | 0.038985 | 0.0 | 3.65 Comm | 0.027359 | 0.027359 | 0.027359 | 0.0 | 2.56 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.09332 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23951 ave 23951 max 23951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23951 Ave neighs/atom = 206.474 Neighbor list builds = 80 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 : 1850696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850696 -395.25814 -395.25814 -303.51206 -158.4665 -133.42901 -618.64066 -395.25814 0 1850700 -395.25981 -395.25981 -751.42692 -1019.8052 -1023.549 -210.92655 -395.25981 0 1850800 -395.26349 -395.26349 5.7781578 6.4870575 0.42781005 10.419606 -395.26349 0 1850900 -395.26354 -395.26354 -0.57167229 1.4917649 -2.401741 -0.80504074 -395.26354 0 1851000 -395.26354 -395.26354 0.47323921 0.61080034 0.19114763 0.61776964 -395.26354 0 1851100 -395.26354 -395.26354 1.4249005 1.2246805 1.1407512 1.90927 -395.26354 0 1851200 -395.26354 -395.26354 0.029762342 -0.013355702 -0.041855739 0.14449847 -395.26354 0 1851300 -395.26354 -395.26354 -0.10561608 -0.19468911 -0.19455208 0.072392945 -395.26354 0 1851400 -395.26354 -395.26354 0.018949004 -0.001556624 0.046850975 0.011552662 -395.26354 0 1851500 -395.26354 -395.26354 0.00017632223 0.00025117672 2.603891e-05 0.00025175105 -395.26354 0 1851569 -395.26354 -395.26354 -1.8767799e-05 -0.00042779198 0.00016096691 0.00021052167 -395.26354 0 Loop time of 1.06405 on 1 procs for 873 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258141818 -395.263542443 -395.263542443 Force two-norm initial, final = 0.810707 6.12466e-07 Force max component initial, final = 0.743026 5.13563e-07 Final line search alpha, max atom move = 1 5.13563e-07 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90935 | 0.90935 | 0.90935 | 0.0 | 85.46 Neigh | 0.043116 | 0.043116 | 0.043116 | 0.0 | 4.05 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.08 Other | | 0.08131 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23955 ave 23955 max 23955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23955 Ave neighs/atom = 206.509 Neighbor list builds = 86 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 : 1851569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851569 -395.34338 -395.34338 -350.65389 -352.48289 -111.70528 -587.7735 -395.34338 0 1851600 -395.34746 -395.34746 -115.95922 -125.10746 -90.761952 -132.00824 -395.34746 0 1851700 -395.34774 -395.34774 -28.710278 -11.869085 -56.547795 -17.713955 -395.34774 0 1851800 -395.34776 -395.34776 -0.26281405 -0.026410025 -0.48672352 -0.27530859 -395.34776 0 1851900 -395.34776 -395.34776 -0.3316199 -0.77117805 -0.33056611 0.10688446 -395.34776 0 1852000 -395.34776 -395.34776 0.070575092 0.063398557 0.071926407 0.076400312 -395.34776 0 1852100 -395.34776 -395.34776 0.0014253495 -0.011117406 0.0032846058 0.012108849 -395.34776 0 1852200 -395.34776 -395.34776 0.0010846325 0.0024304195 -0.00031927201 0.00114275 -395.34776 0 1852300 -395.34776 -395.34776 1.372787e-07 -4.5040181e-06 1.6118186e-05 -1.1202331e-05 -395.34776 0 1852400 -395.34776 -395.34776 6.2204734e-08 6.4913974e-08 1.3541112e-07 -1.371089e-08 -395.34776 0 1852464 -395.34776 -395.34776 1.0959757e-08 -2.2026481e-09 3.9030951e-08 -3.9490308e-09 -395.34776 0 Loop time of 1.27021 on 1 procs for 895 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343384757 -395.347761168 -395.347761168 Force two-norm initial, final = 0.856048 4.7284e-11 Force max component initial, final = 0.705673 4.68324e-11 Final line search alpha, max atom move = 1 4.68324e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 85.76 Neigh | 0.050159 | 0.050159 | 0.050159 | 0.0 | 3.95 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 3.20 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.08885 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 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 : 1852464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852464 -395.41241 -395.41241 -346.49793 -457.28621 -78.910398 -503.29718 -395.41241 0 1852500 -395.41534 -395.41534 -25.108587 -13.758779 2.8217908 -64.388773 -395.41534 0 1852600 -395.4155 -395.4155 -1.071179 -0.8634606 -1.3422156 -1.007861 -395.4155 0 1852700 -395.4155 -395.4155 -0.41894232 -0.2139286 -0.55953901 -0.48335935 -395.4155 0 1852800 -395.4155 -395.4155 -0.42936611 -0.5705339 -0.66308504 -0.05447939 -395.4155 0 1852894 -395.4155 -395.4155 -0.038992447 -0.031335765 -0.023686466 -0.061955109 -395.4155 0 Loop time of 0.516253 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.412408844 -395.415497411 -395.415497411 Force two-norm initial, final = 0.837276 0.000130566 Force max component initial, final = 0.604 7.43453e-05 Final line search alpha, max atom move = 1 7.43453e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42214 | 0.42214 | 0.42214 | 0.0 | 81.77 Neigh | 0.036364 | 0.036364 | 0.036364 | 0.0 | 7.04 Comm | 0.016136 | 0.016136 | 0.016136 | 0.0 | 3.13 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.08 Other | | 0.04112 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23986 ave 23986 max 23986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23986 Ave neighs/atom = 206.776 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 : 1852894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852894 -395.45919 -395.45919 -277.63379 -417.30572 -40.999389 -374.59628 -395.45919 0 1852900 -395.46028 -395.46028 186.87116 196.81163 274.36368 89.438169 -395.46028 0 1853000 -395.46089 -395.46089 22.327291 12.825235 18.451747 35.70489 -395.46089 0 1853100 -395.4609 -395.4609 -0.18126174 -0.84880569 0.53046966 -0.2254492 -395.4609 0 1853179 -395.4609 -395.4609 -0.022235043 0.045547917 -0.028444047 -0.083809 -395.4609 0 Loop time of 0.401325 on 1 procs for 285 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.459191723 -395.460903692 -395.460903692 Force two-norm initial, final = 0.684142 0.000121069 Force max component initial, final = 0.500597 0.000100527 Final line search alpha, max atom move = 1 0.000100527 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32813 | 0.32813 | 0.32813 | 0.0 | 81.76 Neigh | 0.031332 | 0.031332 | 0.031332 | 0.0 | 7.81 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 2.85 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.07 Other | | 0.03008 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 61 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853179 -395.48263 -395.48263 -146.90847 -261.65958 10.082448 -189.14827 -395.48263 0 1853200 -395.48299 -395.48299 37.048275 16.733706 36.526682 57.884438 -395.48299 0 1853300 -395.48308 -395.48308 -0.18162679 -0.15587391 0.67415644 -1.0631629 -395.48308 0 1853400 -395.48308 -395.48308 -0.36826517 -0.82866125 -0.23005618 -0.046078072 -395.48308 0 1853500 -395.48308 -395.48308 -0.11534711 -0.084254622 -0.18933678 -0.072449932 -395.48308 0 1853600 -395.48308 -395.48308 0.1966187 0.06478457 0.41791742 0.10715412 -395.48308 0 1853700 -395.48308 -395.48308 0.23371132 0.27690558 -0.085594314 0.50982269 -395.48308 0 1853800 -395.48308 -395.48308 0.12567464 -0.041113828 0.3432136 0.074924138 -395.48308 0 1853900 -395.48308 -395.48308 -0.23256035 -0.17472539 -0.23911142 -0.28384425 -395.48308 0 1854000 -395.48308 -395.48308 0.02665766 0.045907334 0.015453423 0.018612223 -395.48308 0 1854100 -395.48308 -395.48308 -0.045228404 -0.074868195 -0.026016446 -0.03480057 -395.48308 0 1854200 -395.48308 -395.48308 0.0041635589 -0.0034557078 0.0073377287 0.0086086557 -395.48308 0 1854300 -395.48308 -395.48308 -6.0616049e-05 -2.2897181e-05 2.340962e-05 -0.00018236059 -395.48308 0 1854400 -395.48308 -395.48308 -0.0001462244 -0.00012916778 -0.00013925568 -0.00017024974 -395.48308 0 1854500 -395.48308 -395.48308 3.3837889e-08 -4.8800009e-09 2.5532136e-08 8.0861533e-08 -395.48308 0 1854600 -395.48308 -395.48308 4.3655694e-09 1.319184e-08 -6.3389285e-09 6.2437964e-09 -395.48308 0 1854646 -395.48308 -395.48308 6.446223e-10 3.1875542e-10 -5.2463046e-09 6.8614161e-09 -395.48308 0 Loop time of 2.16809 on 1 procs for 1467 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.482627016 -395.483084828 -395.483084828 Force two-norm initial, final = 0.391192 1.18215e-11 Force max component initial, final = 0.313777 8.22756e-12 Final line search alpha, max atom move = 1 8.22756e-12 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 86.26 Neigh | 0.048887 | 0.048887 | 0.048887 | 0.0 | 2.25 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 2.14 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.02 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.07 Other | | 0.2008 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 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 : 1854646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854646 -395.48353 -395.48353 9.106222 -66.551142 73.339341 20.530467 -395.48353 0 1854700 -395.48359 -395.48359 0.71380287 4.121963 -0.076388941 -1.9041654 -395.48359 0 1854800 -395.4836 -395.4836 -1.0524755 -1.3108412 -0.59470034 -1.251885 -395.4836 0 1854900 -395.4836 -395.4836 -0.45746362 -0.44358995 -0.67350077 -0.25530015 -395.4836 0 1855000 -395.4836 -395.4836 -0.45970194 -1.5210267 0.37596676 -0.23404592 -395.4836 0 1855100 -395.4836 -395.4836 1.4007181 1.3742256 1.9481862 0.87974252 -395.4836 0 1855200 -395.4836 -395.4836 0.31495527 -0.017108283 0.2334585 0.7285156 -395.4836 0 1855300 -395.4836 -395.4836 0.22054176 0.47515337 0.015587757 0.17088416 -395.4836 0 1855400 -395.4836 -395.4836 -0.037599045 -0.037252682 -0.039362727 -0.036181725 -395.4836 0 1855500 -395.4836 -395.4836 0.007876338 0.00014959367 0.012858268 0.010621153 -395.4836 0 1855600 -395.4836 -395.4836 -1.4013879e-05 -4.1958167e-05 -0.00024937963 0.00024929616 -395.4836 0 1855700 -395.4836 -395.4836 -2.5854669e-06 1.4779646e-05 -8.5982063e-06 -1.3937841e-05 -395.4836 0 1855800 -395.4836 -395.4836 -1.0640231e-07 -2.0801273e-07 -1.3874154e-07 2.7547343e-08 -395.4836 0 1855900 -395.4836 -395.4836 -4.4061714e-09 -1.9966572e-09 -8.9387963e-09 -2.2830608e-09 -395.4836 0 1855989 -395.4836 -395.4836 3.6669124e-09 8.3575751e-10 5.05612e-09 5.1088599e-09 -395.4836 0 Loop time of 1.60006 on 1 procs for 1343 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.483531088 -395.483598351 -395.483598351 Force two-norm initial, final = 0.12286 1.06067e-11 Force max component initial, final = 0.0879308 6.12525e-12 Final line search alpha, max atom move = 1 6.12525e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 87.52 Neigh | 0.0068157 | 0.0068157 | 0.0068157 | 0.0 | 0.43 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 2.52 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.09 Other | | 0.1509 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 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 : 1855989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855989 -395.49404 -395.49404 -85.430818 -40.04952 -102.91026 -113.33267 -395.49404 0 1856000 -395.49413 -395.49413 17.764112 40.01853 45.480874 -32.207069 -395.49413 0 1856100 -395.49418 -395.49418 0.48857378 1.0985957 1.2884635 -0.9213379 -395.49418 0 1856200 -395.49418 -395.49418 -0.21347879 -0.21654444 -0.053092378 -0.37079955 -395.49418 0 1856300 -395.49418 -395.49418 0.089041653 0.17070068 0.19031097 -0.093886692 -395.49418 0 1856400 -395.49418 -395.49418 9.6021797e-05 -0.009097767 0.0036222681 0.0057635643 -395.49418 0 1856500 -395.49418 -395.49418 -0.00021782658 -0.00028767656 -0.00046553088 9.9727687e-05 -395.49418 0 1856600 -395.49418 -395.49418 2.4983468e-08 2.0718658e-07 6.8424731e-07 -8.1648349e-07 -395.49418 0 1856700 -395.49418 -395.49418 -6.4502633e-09 -2.5943823e-09 -1.2204415e-08 -4.5519929e-09 -395.49418 0 1856724 -395.49418 -395.49418 -1.6650859e-09 -3.4746939e-09 4.6134426e-10 -1.9819079e-09 -395.49418 0 Loop time of 0.952961 on 1 procs for 735 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.494037183 -395.494176812 -395.494176812 Force two-norm initial, final = 0.192257 8.50617e-12 Force max component initial, final = 0.135882 4.16544e-12 Final line search alpha, max atom move = 1 4.16544e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82483 | 0.82483 | 0.82483 | 0.0 | 86.55 Neigh | 0.018358 | 0.018358 | 0.018358 | 0.0 | 1.93 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 2.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.08 Other | | 0.0857 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 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 : 1856724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856724 -395.47426 -395.47426 138.22683 98.328369 139.40173 176.9504 -395.47426 0 1856800 -395.47456 -395.47456 1.5880336 3.68252 0.011251034 1.0703297 -395.47456 0 1856900 -395.47456 -395.47456 -0.41490814 -0.6299052 -0.1131184 -0.50170081 -395.47456 0 1857000 -395.47456 -395.47456 -0.17890185 0.24003049 -0.23556808 -0.54116794 -395.47456 0 1857100 -395.47456 -395.47456 -1.6718266 -1.3479318 -1.9995592 -1.6679888 -395.47456 0 1857200 -395.47456 -395.47456 0.40580083 0.40739981 0.29411746 0.51588523 -395.47456 0 1857300 -395.47456 -395.47456 -0.024418446 -0.011878692 -0.027749528 -0.033627119 -395.47456 0 1857400 -395.47456 -395.47456 0.0010003417 -5.0100007e-05 0.001151065 0.00190006 -395.47456 0 1857500 -395.47456 -395.47456 9.4106096e-07 -1.4448651e-05 -6.8949189e-06 2.4166753e-05 -395.47456 0 1857508 -395.47456 -395.47456 -1.5243987e-07 1.1405112e-06 7.0607193e-07 -2.3039027e-06 -395.47456 0 Loop time of 0.971932 on 1 procs for 784 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.474257081 -395.474564946 -395.474564946 Force two-norm initial, final = 0.298211 1.30365e-08 Force max component initial, final = 0.212135 2.76218e-09 Final line search alpha, max atom move = 0.5 1.38109e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.849 | 0.849 | 0.849 | 0.0 | 87.35 Neigh | 0.020616 | 0.020616 | 0.020616 | 0.0 | 2.12 Comm | 0.024729 | 0.024729 | 0.024729 | 0.0 | 2.54 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.08 Other | | 0.07658 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 Neighbor list builds = 24 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 : 1857508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857508 -395.43402 -395.43402 226.0473 178.61504 215.71704 283.80982 -395.43402 0 1857600 -395.4347 -395.4347 -3.5781815 -3.7994347 -4.119982 -2.8151276 -395.4347 0 1857700 -395.43471 -395.43471 -0.93779802 -1.357184 -0.99450149 -0.46170854 -395.43471 0 1857800 -395.43471 -395.43471 -0.25252238 -0.17582867 -0.47454174 -0.10719672 -395.43471 0 1857900 -395.43471 -395.43471 0.012710655 0.014708194 0.038099069 -0.014675297 -395.43471 0 1858000 -395.43471 -395.43471 -0.010048778 -0.0091610227 0.0010766303 -0.02206194 -395.43471 0 1858100 -395.43471 -395.43471 -1.9396472e-05 -0.00092745635 0.0002356676 0.00063359934 -395.43471 0 1858200 -395.43471 -395.43471 9.4915492e-05 9.5176842e-05 0.00013431941 5.5250226e-05 -395.43471 0 1858298 -395.43471 -395.43471 -1.8661697e-08 -2.1304059e-08 -1.2099952e-08 -2.258108e-08 -395.43471 0 Loop time of 0.906858 on 1 procs for 790 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.434016277 -395.434706435 -395.434706435 Force two-norm initial, final = 0.483119 6.70925e-11 Force max component initial, final = 0.3403 2.70788e-11 Final line search alpha, max atom move = 1 2.70788e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7834 | 0.7834 | 0.7834 | 0.0 | 86.39 Neigh | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.37 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 2.83 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.07533 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23978 ave 23978 max 23978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23978 Ave neighs/atom = 206.707 Neighbor list builds = 44 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 : 1858298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858298 -395.37562 -395.37562 275.66342 197.77923 267.41003 361.801 -395.37562 0 1858300 -395.37571 -395.37571 -24.817991 17.429404 -17.199227 -74.684148 -395.37571 0 1858400 -395.37683 -395.37683 1.4748391 -2.2585818 7.1697222 -0.48662301 -395.37683 0 1858500 -395.37684 -395.37684 -0.72904224 -0.40545158 -0.82494053 -0.9567346 -395.37684 0 1858600 -395.37684 -395.37684 -0.96461583 -0.55820405 -1.6957682 -0.63987525 -395.37684 0 1858700 -395.37684 -395.37684 0.073128109 0.038798574 0.081234992 0.099350762 -395.37684 0 1858800 -395.37684 -395.37684 -0.00091309646 -0.063652484 0.14680673 -0.085893535 -395.37684 0 1858900 -395.37684 -395.37684 0.0028662737 0.0021872856 0.0039333823 0.0024781532 -395.37684 0 1859000 -395.37684 -395.37684 3.4147181e-05 2.9367765e-05 3.8640479e-05 3.4433298e-05 -395.37684 0 1859100 -395.37684 -395.37684 -2.9139118e-08 -3.5080484e-08 -2.3762953e-08 -2.8573919e-08 -395.37684 0 1859200 -395.37684 -395.37684 -5.1959233e-09 -6.1491188e-09 -3.7926602e-10 -9.0593851e-09 -395.37684 0 1859211 -395.37684 -395.37684 -6.0233382e-10 1.2362438e-09 -8.206642e-10 -2.222581e-09 -395.37684 0 Loop time of 1.09104 on 1 procs for 913 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375616588 -395.376841316 -395.376841316 Force two-norm initial, final = 0.596713 4.96537e-12 Force max component initial, final = 0.433933 2.66603e-12 Final line search alpha, max atom move = 1 2.66603e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95026 | 0.95026 | 0.95026 | 0.0 | 87.10 Neigh | 0.026306 | 0.026306 | 0.026306 | 0.0 | 2.41 Comm | 0.028657 | 0.028657 | 0.028657 | 0.0 | 2.63 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.08 Other | | 0.08469 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23987 ave 23987 max 23987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23987 Ave neighs/atom = 206.784 Neighbor list builds = 50 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 : 1859211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859211 -395.30804 -395.30804 315.68435 218.96881 276.33877 451.74545 -395.30804 0 1859300 -395.31036 -395.31036 -24.017468 -72.385486 -6.875793 7.2088754 -395.31036 0 1859400 -395.31037 -395.31037 -0.1167707 0.88213072 -0.46540705 -0.76703578 -395.31037 0 1859500 -395.31037 -395.31037 -0.11663427 -0.1934032 -0.12892367 -0.027575958 -395.31037 0 1859600 -395.31037 -395.31037 -1.9774198e-05 -0.00031554959 0.00022995785 2.6269145e-05 -395.31037 0 1859700 -395.31037 -395.31037 -3.3667461e-06 -6.8638816e-06 -5.662787e-06 2.4264303e-06 -395.31037 0 1859800 -395.31037 -395.31037 7.7072953e-09 3.4040213e-08 5.6216284e-08 -6.7134611e-08 -395.31037 0 1859868 -395.31037 -395.31037 7.7793526e-09 2.2360878e-09 5.2886646e-09 1.5813305e-08 -395.31037 0 Loop time of 0.969324 on 1 procs for 657 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.308042491 -395.310374853 -395.310374853 Force two-norm initial, final = 0.699024 2.05487e-11 Force max component initial, final = 0.541994 1.89746e-11 Final line search alpha, max atom move = 1 1.89746e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82317 | 0.82317 | 0.82317 | 0.0 | 84.92 Neigh | 0.05973 | 0.05973 | 0.05973 | 0.0 | 6.16 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 2.34 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.08 Other | | 0.06291 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 84 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 : 1859868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859868 -395.24473 -395.24473 269.82081 165.57752 243.50029 400.38463 -395.24473 0 1859900 -395.24649 -395.24649 -52.063955 -71.935388 -0.5977631 -83.658714 -395.24649 0 1860000 -395.24667 -395.24667 2.1728446 1.9453226 3.1333051 1.4399061 -395.24667 0 1860100 -395.24667 -395.24667 -0.30591532 -0.37723377 -0.078572565 -0.46193962 -395.24667 0 1860200 -395.24667 -395.24667 0.00074198514 -0.022958126 -0.0040427198 0.029226801 -395.24667 0 1860300 -395.24667 -395.24667 -7.3533092e-06 8.0295309e-05 -0.00012513405 2.2778818e-05 -395.24667 0 1860400 -395.24667 -395.24667 -1.2460497e-07 -1.5674202e-07 -4.956151e-08 -1.6751137e-07 -395.24667 0 1860433 -395.24667 -395.24667 -1.4382832e-08 -4.5089568e-08 -4.9418521e-09 6.8829235e-09 -395.24667 0 Loop time of 0.743923 on 1 procs for 565 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.244725495 -395.246673146 -395.246673146 Force two-norm initial, final = 0.607161 5.79419e-11 Force max component initial, final = 0.480579 5.41395e-11 Final line search alpha, max atom move = 1 5.41395e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63114 | 0.63114 | 0.63114 | 0.0 | 84.84 Neigh | 0.036998 | 0.036998 | 0.036998 | 0.0 | 4.97 Comm | 0.019934 | 0.019934 | 0.019934 | 0.0 | 2.68 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.08 Other | | 0.05513 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 69 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 : 1860433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860433 -395.18937 -395.18937 173.02077 64.152183 185.40447 269.50566 -395.18937 0 1860500 -395.19018 -395.19018 -0.7182403 0.280471 1.678245 -4.1134369 -395.19018 0 1860600 -395.19024 -395.19024 -0.30449677 -0.15399333 -0.42193716 -0.33755982 -395.19024 0 1860700 -395.19024 -395.19024 -0.12486882 -0.22429992 -0.047982725 -0.1023238 -395.19024 0 1860800 -395.19024 -395.19024 -0.048392575 0.24296742 -0.65472333 0.26657819 -395.19024 0 1860900 -395.19024 -395.19024 0.10668012 0.13256252 0.073584028 0.1138938 -395.19024 0 1861000 -395.19024 -395.19024 0.1714957 0.147553 0.21844732 0.14848677 -395.19024 0 1861100 -395.19024 -395.19024 0.063100294 0.067335044 0.059593779 0.062372058 -395.19024 0 1861200 -395.19024 -395.19024 -0.00095283116 -0.0011273688 -0.0015301235 -0.00020100122 -395.19024 0 1861212 -395.19024 -395.19024 -0.00023811256 -0.00076218108 -0.00044974946 0.00049759287 -395.19024 0 Loop time of 1.06041 on 1 procs for 779 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189371011 -395.190237324 -395.190237324 Force two-norm initial, final = 0.406339 2.43852e-06 Force max component initial, final = 0.323613 9.15473e-07 Final line search alpha, max atom move = 1 9.15473e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90738 | 0.90738 | 0.90738 | 0.0 | 85.57 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 4.09 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 3.54 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.07 Other | | 0.0712 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 1861212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861212 -395.14576 -395.14576 101.50131 10.054129 109.51854 184.93126 -395.14576 0 1861300 -395.14614 -395.14614 0.13296351 0.43390777 -0.92098004 0.88596281 -395.14614 0 1861400 -395.14614 -395.14614 0.45317712 0.65012863 0.69751223 0.011890502 -395.14614 0 1861500 -395.14614 -395.14614 0.018178991 0.01171187 0.034099756 0.0087253459 -395.14614 0 1861600 -395.14614 -395.14614 3.4137146e-05 0.00030696051 6.7871888e-05 -0.00027242096 -395.14614 0 1861700 -395.14614 -395.14614 -4.2350663e-10 1.6138723e-09 1.8062676e-09 -4.6906598e-09 -395.14614 0 1861800 -395.14614 -395.14614 1.3415165e-08 1.3930339e-08 1.1221499e-08 1.5093657e-08 -395.14614 0 1861830 -395.14614 -395.14614 -1.25945e-09 6.7321745e-10 -9.317783e-10 -3.5197893e-09 -395.14614 0 Loop time of 0.733615 on 1 procs for 618 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 = -395.145764698 -395.146143635 -395.146143635 Force two-norm initial, final = 0.261729 4.60624e-12 Force max component initial, final = 0.22212 4.22761e-12 Final line search alpha, max atom move = 1 4.22761e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61726 | 0.61726 | 0.61726 | 0.0 | 84.14 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 3.26 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.71 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.09 Other | | 0.07181 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861830 -395.11899 -395.11899 40.288476 -17.261813 22.335886 115.79135 -395.11899 0 1861900 -395.1191 -395.1191 -3.0506415 -1.5792707 0.12622087 -7.6988746 -395.1191 0 1862000 -395.11911 -395.11911 -0.13360858 -0.028226359 -0.17116583 -0.20143355 -395.11911 0 1862100 -395.11911 -395.11911 -0.049641676 -0.064967669 -0.04244961 -0.041507749 -395.11911 0 1862193 -395.11911 -395.11911 -0.037840309 -0.063688622 -0.021970544 -0.027861762 -395.11911 0 Loop time of 0.492365 on 1 procs for 363 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118994571 -395.119107663 -395.119107663 Force two-norm initial, final = 0.144346 0.000100118 Force max component initial, final = 0.139101 7.65193e-05 Final line search alpha, max atom move = 1 7.65193e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43005 | 0.43005 | 0.43005 | 0.0 | 87.34 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 3.36 Comm | 0.011818 | 0.011818 | 0.011818 | 0.0 | 2.40 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.07 Other | | 0.03357 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862193 -395.11103 -395.11103 -22.515212 -42.273872 -69.646914 44.375151 -395.11103 0 1862200 -395.11106 -395.11106 -1.3467587 3.6750522 -8.2264178 0.5110894 -395.11106 0 1862300 -395.11107 -395.11107 -0.11559708 -0.57945885 -0.039552973 0.27222058 -395.11107 0 1862400 -395.11107 -395.11107 -0.06521712 -0.11162789 -0.12732947 0.043305993 -395.11107 0 1862500 -395.11107 -395.11107 0.010765527 0.041144337 -0.053383849 0.044536092 -395.11107 0 1862600 -395.11107 -395.11107 -8.9533869e-05 -0.00063573859 -1.7338129e-05 0.00038447511 -395.11107 0 1862700 -395.11107 -395.11107 -2.2021563e-07 -6.8265542e-06 3.4662915e-05 -2.8497008e-05 -395.11107 0 1862800 -395.11107 -395.11107 -3.1317493e-08 -2.9379402e-08 -3.3320694e-08 -3.1252382e-08 -395.11107 0 1862900 -395.11107 -395.11107 4.7246312e-09 -9.8009817e-09 2.2024185e-08 1.9506906e-09 -395.11107 0 1862942 -395.11107 -395.11107 1.6557294e-09 2.1056309e-09 1.494189e-09 1.3673684e-09 -395.11107 0 Loop time of 1.54878 on 1 procs for 749 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111031351 -395.111068542 -395.111068542 Force two-norm initial, final = 0.112726 4.71653e-12 Force max component initial, final = 0.0836744 2.52975e-12 Final line search alpha, max atom move = 1 2.52975e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 86.55 Neigh | 0.018817 | 0.018817 | 0.018817 | 0.0 | 1.21 Comm | 0.059753 | 0.059753 | 0.059753 | 0.0 | 3.86 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.1287 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24009 ave 24009 max 24009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24009 Ave neighs/atom = 206.974 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 : 1862942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862942 -395.12041 -395.12041 -94.992107 -85.886464 -157.47122 -41.618635 -395.12041 0 1863000 -395.12062 -395.12062 -0.47490995 -0.63901767 -0.13353348 -0.65217871 -395.12062 0 1863100 -395.12063 -395.12063 -0.9509968 -0.98138295 -0.58692764 -1.2846798 -395.12063 0 1863200 -395.12063 -395.12063 0.1062135 0.088277713 0.085945701 0.14441709 -395.12063 0 1863300 -395.12063 -395.12063 -0.2353806 -0.51479543 -0.17252968 -0.018816681 -395.12063 0 1863400 -395.12063 -395.12063 -0.023392734 -0.024420439 -0.028395851 -0.017361913 -395.12063 0 1863500 -395.12063 -395.12063 -0.00010369237 -0.00024297291 -0.00020126858 0.00013316438 -395.12063 0 1863600 -395.12063 -395.12063 -1.8756577e-07 -3.7408065e-06 -1.992585e-07 3.3773677e-06 -395.12063 0 1863700 -395.12063 -395.12063 -1.2826164e-07 -2.3885663e-08 -2.6777968e-07 -9.3119564e-08 -395.12063 0 1863800 -395.12063 -395.12063 -4.2975824e-08 -9.0198688e-09 -5.087481e-08 -6.9032794e-08 -395.12063 0 1863883 -395.12063 -395.12063 -3.2939272e-10 1.4598651e-10 -9.7070265e-10 -1.6346201e-10 -395.12063 0 Loop time of 1.4316 on 1 procs for 941 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120405272 -395.120627215 -395.120627215 Force two-norm initial, final = 0.225252 1.65181e-12 Force max component initial, final = 0.189181 1.16612e-12 Final line search alpha, max atom move = 1 1.16612e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.266 | 1.266 | 1.266 | 0.0 | 88.43 Neigh | 0.015146 | 0.015146 | 0.015146 | 0.0 | 1.06 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 2.43 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.08 Other | | 0.1143 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863883 -395.14324 -395.14324 -180.87541 -160.59152 -229.53699 -152.49772 -395.14324 0 1863900 -395.14391 -395.14391 -7.5813343 -9.4367175 -19.09472 5.7874346 -395.14391 0 1864000 -395.14403 -395.14403 -0.35768476 0.063200221 -0.61889103 -0.51736346 -395.14403 0 1864100 -395.14404 -395.14404 -0.93439875 -1.2147266 -0.61215703 -0.97631257 -395.14404 0 1864200 -395.14404 -395.14404 -0.40593511 -0.59786376 -0.0025876034 -0.61735397 -395.14404 0 1864300 -395.14404 -395.14404 0.30501642 0.16178344 0.63318362 0.12008221 -395.14404 0 1864400 -395.14404 -395.14404 0.32216691 0.58863413 0.18714105 0.19072555 -395.14404 0 1864500 -395.14404 -395.14404 0.044814633 0.032024347 0.052295913 0.050123638 -395.14404 0 1864600 -395.14404 -395.14404 0.015039716 -0.0535549 -0.096716291 0.19539034 -395.14404 0 1864700 -395.14404 -395.14404 -0.0099938305 -0.0092616803 -0.0086666468 -0.012053164 -395.14404 0 1864800 -395.14404 -395.14404 -1.0578754e-06 -1.0813912e-05 -3.2471912e-06 1.0887477e-05 -395.14404 0 1864900 -395.14404 -395.14404 -1.1474171e-06 -5.2180979e-08 -8.8821097e-07 -2.5018594e-06 -395.14404 0 1864975 -395.14404 -395.14404 -1.3244277e-08 -7.5098613e-08 1.7570253e-08 1.779553e-08 -395.14404 0 Loop time of 1.64794 on 1 procs for 1092 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143244125 -395.144039195 -395.144039195 Force two-norm initial, final = 0.390335 9.52948e-11 Force max component initial, final = 0.275713 9.01881e-11 Final line search alpha, max atom move = 1 9.01881e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4172 | 1.4172 | 1.4172 | 0.0 | 86.00 Neigh | 0.04971 | 0.04971 | 0.04971 | 0.0 | 3.02 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 2.46 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.02 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.08 Other | | 0.1388 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 1864975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864975 -395.17604 -395.17604 -273.38032 -256.80784 -272.42996 -290.90317 -395.17604 0 1865000 -395.17776 -395.17776 -8.4921863 -12.469526 -6.0127108 -6.9943227 -395.17776 0 1865100 -395.17799 -395.17799 3.2512756 1.2892454 3.8193764 4.6452051 -395.17799 0 1865200 -395.17799 -395.17799 -0.53755445 -0.13862927 -0.79975084 -0.67428324 -395.17799 0 1865300 -395.17799 -395.17799 -0.27693622 -0.11472274 0.066976137 -0.78306206 -395.17799 0 1865400 -395.17799 -395.17799 -0.010373125 0.022220235 -0.036673016 -0.016666593 -395.17799 0 1865500 -395.17799 -395.17799 -0.00041539908 0.031420365 -0.042909116 0.010242554 -395.17799 0 1865600 -395.17799 -395.17799 -0.0081361769 -0.011009352 -0.0040526511 -0.0093465277 -395.17799 0 1865700 -395.17799 -395.17799 -0.0013086304 -0.00095569664 -0.0032813671 0.00031117241 -395.17799 0 1865800 -395.17799 -395.17799 -4.4756171e-06 -3.1038789e-06 -2.4785593e-06 -7.8444131e-06 -395.17799 0 1865900 -395.17799 -395.17799 -4.532971e-08 -6.6838215e-08 -6.5291247e-09 -6.262179e-08 -395.17799 0 1865939 -395.17799 -395.17799 -2.0129325e-09 -1.2843777e-10 -5.8559826e-09 -5.4377016e-11 -395.17799 0 Loop time of 1.11756 on 1 procs for 964 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176035532 -395.17799462 -395.17799462 Force two-norm initial, final = 0.580798 2.84065e-11 Force max component initial, final = 0.349315 7.02906e-12 Final line search alpha, max atom move = 1 7.02906e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95261 | 0.95261 | 0.95261 | 0.0 | 85.24 Neigh | 0.044824 | 0.044824 | 0.044824 | 0.0 | 4.01 Comm | 0.031216 | 0.031216 | 0.031216 | 0.0 | 2.79 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.08772 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865939 -395.21529 -395.21529 -266.20978 -235.55633 -274.39917 -288.67383 -395.21529 0 1866000 -395.21673 -395.21673 19.327516 50.401031 -4.8009807 12.382499 -395.21673 0 1866100 -395.21681 -395.21681 -0.0097523149 0.022340269 0.070660586 -0.1222578 -395.21681 0 1866200 -395.21681 -395.21681 0.0081086547 0.2327311 -0.040226666 -0.16817847 -395.21681 0 1866300 -395.21681 -395.21681 0.00011545551 0.002194873 -0.0021621722 0.0003136658 -395.21681 0 1866400 -395.21681 -395.21681 9.5060858e-06 -0.00052388204 0.0011026633 -0.00055026302 -395.21681 0 1866500 -395.21681 -395.21681 -1.2002888e-05 -1.5778971e-05 -1.4239854e-05 -5.9898378e-06 -395.21681 0 1866600 -395.21681 -395.21681 1.6535073e-06 1.6214121e-06 1.6110037e-06 1.7281061e-06 -395.21681 0 1866700 -395.21681 -395.21681 1.0977837e-08 -1.5293337e-08 4.8859267e-09 4.3340921e-08 -395.21681 0 1866752 -395.21681 -395.21681 -2.6118447e-09 -9.6324198e-09 -4.9962783e-10 2.2965135e-09 -395.21681 0 Loop time of 0.972731 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.215287144 -395.216809937 -395.216809937 Force two-norm initial, final = 0.565573 1.28607e-11 Force max component initial, final = 0.346481 1.1558e-11 Final line search alpha, max atom move = 1 1.1558e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83033 | 0.83033 | 0.83033 | 0.0 | 85.36 Neigh | 0.03701 | 0.03701 | 0.03701 | 0.0 | 3.80 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.08 Other | | 0.07742 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 69 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 : 1866752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866752 -395.24839 -395.24839 -187.51641 -144.9663 -237.37167 -180.21126 -395.24839 0 1866800 -395.2489 -395.2489 1.001614 12.488356 -11.178981 1.6954666 -395.2489 0 1866900 -395.24892 -395.24892 -0.39724067 -0.16679647 0.43821848 -1.463144 -395.24892 0 1867000 -395.24892 -395.24892 0.33568464 0.27940485 0.43733171 0.29031735 -395.24892 0 1867100 -395.24892 -395.24892 -0.0021005828 -0.013891359 -0.016047969 0.02363758 -395.24892 0 1867200 -395.24892 -395.24892 8.7302526e-08 5.6647874e-07 -1.8501402e-06 1.545569e-06 -395.24892 0 1867201 -395.24892 -395.24892 8.7302526e-08 5.6647874e-07 -1.8501402e-06 1.545569e-06 -395.24892 0 Loop time of 0.540008 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.248385122 -395.248919932 -395.248919932 Force two-norm initial, final = 0.402648 1.14059e-08 Force max component initial, final = 0.284793 2.21952e-09 Final line search alpha, max atom move = 0.5 1.10976e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45936 | 0.45936 | 0.45936 | 0.0 | 85.07 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 4.18 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 2.78 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.08 Other | | 0.04253 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 1867201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867201 -395.2681 -395.2681 -121.21358 -71.054172 -178.58858 -113.99799 -395.2681 0 1867300 -395.26832 -395.26832 -0.21757006 0.7969992 -0.76965846 -0.6800509 -395.26832 0 1867400 -395.26832 -395.26832 0.024315919 0.31003345 -0.010554424 -0.22653127 -395.26832 0 1867500 -395.26832 -395.26832 0.0074156284 -0.012772412 0.011915703 0.023103595 -395.26832 0 1867600 -395.26832 -395.26832 0.0054891008 0.017203406 -0.01033277 0.0095966671 -395.26832 0 1867700 -395.26832 -395.26832 6.6475778e-06 1.1759285e-05 -3.0982843e-05 3.9166291e-05 -395.26832 0 1867800 -395.26832 -395.26832 1.5870231e-08 3.3492499e-08 -1.1641713e-07 1.3053532e-07 -395.26832 0 1867900 -395.26832 -395.26832 -8.8146136e-09 1.0263821e-08 -1.7020063e-08 -1.9687598e-08 -395.26832 0 1867916 -395.26832 -395.26832 -3.31489e-09 -8.1081142e-09 -2.4116138e-09 5.7505803e-10 -395.26832 0 Loop time of 0.811137 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.268101648 -395.268316615 -395.268316615 Force two-norm initial, final = 0.270791 1.03145e-11 Force max component initial, final = 0.214209 9.7233e-12 Final line search alpha, max atom move = 1 9.7233e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71028 | 0.71028 | 0.71028 | 0.0 | 87.57 Neigh | 0.012389 | 0.012389 | 0.012389 | 0.0 | 1.53 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.08 Other | | 0.06536 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1867916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867916 -395.27384 -395.27384 -42.372428 36.605052 -119.00836 -44.71398 -395.27384 0 1868000 -395.27389 -395.27389 -1.6610578 -5.9006502 -0.25717487 1.1746518 -395.27389 0 1868100 -395.27389 -395.27389 -0.81753998 -1.8946482 -0.034357078 -0.5236147 -395.27389 0 1868171 -395.27389 -395.27389 -0.0031516613 0.013826934 0.011709488 -0.034991405 -395.27389 0 Loop time of 0.311484 on 1 procs for 255 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273837804 -395.273893092 -395.273893092 Force two-norm initial, final = 0.159591 7.29975e-05 Force max component initial, final = 0.14272 4.19616e-05 Final line search alpha, max atom move = 1 4.19616e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2689 | 0.2689 | 0.2689 | 0.0 | 86.33 Neigh | 0.0082364 | 0.0082364 | 0.0082364 | 0.0 | 2.64 Comm | 0.0085332 | 0.0085332 | 0.0085332 | 0.0 | 2.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.09 Other | | 0.02549 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868171 -395.26478 -395.26478 71.004646 195.57276 -60.893442 78.334624 -395.26478 0 1868200 -395.26492 -395.26492 -4.0082074 -2.874488 -2.2850342 -6.8650999 -395.26492 0 1868300 -395.26493 -395.26493 -1.8409202 -2.3480043 -1.6547387 -1.5200176 -395.26493 0 1868400 -395.26493 -395.26493 0.25476869 0.37511796 0.29777439 0.09141372 -395.26493 0 1868500 -395.26493 -395.26493 0.10611419 -0.026874314 -0.066852522 0.41206941 -395.26493 0 1868600 -395.26493 -395.26493 0.095768598 0.10364921 -0.013670207 0.19732679 -395.26493 0 1868700 -395.26493 -395.26493 0.0014376076 0.10247778 -0.11857051 0.020405551 -395.26493 0 1868800 -395.26493 -395.26493 -0.065261344 -0.19903475 -0.15195983 0.15521055 -395.26493 0 1868900 -395.26493 -395.26493 0.095230994 0.06812354 -0.048808636 0.26637808 -395.26493 0 1868993 -395.26493 -395.26493 0.00038798232 0.00029497625 0.00026608112 0.00060288957 -395.26493 0 Loop time of 0.962329 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264781047 -395.264933646 -395.264933646 Force two-norm initial, final = 0.264692 1.57364e-06 Force max component initial, final = 0.234524 7.23002e-07 Final line search alpha, max atom move = 1 7.23002e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84466 | 0.84466 | 0.84466 | 0.0 | 87.77 Neigh | 0.011576 | 0.011576 | 0.011576 | 0.0 | 1.20 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 2.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.09 Other | | 0.07966 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24164 ave 24164 max 24164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24164 Ave neighs/atom = 208.31 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868993 -395.23846 -395.23846 203.42672 371.29616 -7.872327 246.85633 -395.23846 0 1869000 -395.23914 -395.23914 -35.064302 -40.187978 35.580251 -100.58518 -395.23914 0 1869100 -395.2394 -395.2394 -19.884256 -21.353318 -18.821025 -19.478426 -395.2394 0 1869200 -395.23941 -395.23941 -0.10125749 0.36675527 -1.0779115 0.40738372 -395.23941 0 1869300 -395.23941 -395.23941 -0.018947581 -0.087803125 0.0028984729 0.028061908 -395.23941 0 1869400 -395.23941 -395.23941 -0.006310167 -0.00026532481 -0.02115508 0.0024899035 -395.23941 0 1869500 -395.23941 -395.23941 -0.038726422 -0.03431506 -0.041883815 -0.039980392 -395.23941 0 1869600 -395.23941 -395.23941 -0.082038987 -0.063707518 -0.018973009 -0.16343643 -395.23941 0 1869700 -395.23941 -395.23941 1.9006136e-05 0.0088262674 0.01099062 -0.019759869 -395.23941 0 1869800 -395.23941 -395.23941 0.0051586057 0.0037838193 0.0061838581 0.0055081397 -395.23941 0 1869900 -395.23941 -395.23941 2.4901807e-05 2.3930124e-05 2.5354546e-05 2.542075e-05 -395.23941 0 1870000 -395.23941 -395.23941 3.7144004e-07 2.4087969e-06 -6.7494192e-07 -6.1953481e-07 -395.23941 0 1870100 -395.23941 -395.23941 -5.4145407e-09 6.1959666e-09 -1.3977156e-08 -8.4624327e-09 -395.23941 0 1870200 -395.23941 -395.23941 6.3423783e-10 3.9220254e-10 2.6415008e-09 -1.1309898e-09 -395.23941 0 1870218 -395.23941 -395.23941 2.6346284e-09 4.3904901e-09 -3.1244493e-09 6.6378444e-09 -395.23941 0 Loop time of 1.43338 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238455276 -395.239411194 -395.239411194 Force two-norm initial, final = 0.541786 1.03273e-11 Force max component initial, final = 0.445291 7.9617e-12 Final line search alpha, max atom move = 1 7.9617e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 86.72 Neigh | 0.035025 | 0.035025 | 0.035025 | 0.0 | 2.44 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 2.75 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.02 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.08 Other | | 0.1144 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1870218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870218 -395.1929 -395.1929 309.09097 494.35502 34.370727 398.54716 -395.1929 0 1870300 -395.19514 -395.19514 -3.2640046 -5.3415064 -0.75463426 -3.6958732 -395.19514 0 1870400 -395.19517 -395.19517 2.0632773 2.5251108 1.844459 1.820262 -395.19517 0 1870500 -395.19517 -395.19517 0.025241911 -0.11222949 0.091142054 0.09681317 -395.19517 0 1870600 -395.19517 -395.19517 -0.019960421 -0.019983957 -0.022005521 -0.017891784 -395.19517 0 1870700 -395.19517 -395.19517 -4.9318733e-05 -5.8469715e-05 -3.3250325e-05 -5.6236158e-05 -395.19517 0 1870800 -395.19517 -395.19517 -2.8540587e-09 -3.6422312e-08 9.5581494e-09 1.8301986e-08 -395.19517 0 1870900 -395.19517 -395.19517 2.631841e-09 3.1134129e-09 4.1586763e-09 6.2343374e-10 -395.19517 0 1870937 -395.19517 -395.19517 1.1614996e-09 9.9276272e-10 6.1093935e-10 1.8807967e-09 -395.19517 0 Loop time of 0.881575 on 1 procs for 719 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.19290395 -395.195171916 -395.195171916 Force two-norm initial, final = 0.775744 2.9159e-12 Force max component initial, final = 0.593041 2.25667e-12 Final line search alpha, max atom move = 1 2.25667e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74631 | 0.74631 | 0.74631 | 0.0 | 84.66 Neigh | 0.039717 | 0.039717 | 0.039717 | 0.0 | 4.51 Comm | 0.024638 | 0.024638 | 0.024638 | 0.0 | 2.79 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.08 Other | | 0.07008 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1870937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870937 -395.13087 -395.13087 322.03121 429.32299 60.682722 476.08793 -395.13087 0 1871000 -395.13418 -395.13418 -8.698289 1.7669123 -18.408195 -9.453584 -395.13418 0 1871100 -395.13426 -395.13426 0.47631981 3.091671 1.2509712 -2.9136828 -395.13426 0 1871200 -395.13426 -395.13426 -1.7775857 -2.9473514 -1.3745904 -1.0108153 -395.13426 0 1871300 -395.13426 -395.13426 0.029853248 0.055871634 -0.0028490445 0.036537156 -395.13426 0 1871400 -395.13426 -395.13426 -0.060857285 -0.19331734 0.092057636 -0.081312148 -395.13426 0 1871500 -395.13426 -395.13426 -0.019728075 -0.097899581 -0.046859627 0.085574981 -395.13426 0 1871600 -395.13426 -395.13426 -0.0066908767 0.020207004 -0.035916179 -0.0043634547 -395.13426 0 1871700 -395.13426 -395.13426 0.00029521805 -5.9580606e-05 0.00042417993 0.00052105484 -395.13426 0 1871800 -395.13426 -395.13426 2.9397676e-05 0.00012176247 4.4577006e-05 -7.8146445e-05 -395.13426 0 1871900 -395.13426 -395.13426 -1.0507992e-06 -1.044847e-06 -1.0636852e-06 -1.0438653e-06 -395.13426 0 1871956 -395.13426 -395.13426 -1.0539336e-09 -4.5085253e-09 -2.8508771e-09 4.1976016e-09 -395.13426 0 Loop time of 1.19319 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130870986 -395.13426188 -395.13426188 Force two-norm initial, final = 0.791883 1.37575e-11 Force max component initial, final = 0.571365 5.41158e-12 Final line search alpha, max atom move = 1 5.41158e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 86.29 Neigh | 0.032636 | 0.032636 | 0.032636 | 0.0 | 2.74 Comm | 0.033103 | 0.033103 | 0.033103 | 0.0 | 2.77 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.09 Other | | 0.09664 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24141 ave 24141 max 24141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24141 Ave neighs/atom = 208.112 Neighbor list builds = 65 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 : 1871956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871956 -395.06013 -395.06013 296.51733 251.97789 97.743589 539.8305 -395.06013 0 1872000 -395.06522 -395.06522 12.924315 9.421782 23.812321 5.5388427 -395.06522 0 1872100 -395.06549 -395.06549 -2.7549579 -7.6952326 0.17176581 -0.74140686 -395.06549 0 1872200 -395.06549 -395.06549 0.037693773 -0.1666961 0.034447085 0.24533034 -395.06549 0 1872300 -395.06549 -395.06549 0.061959648 0.017666015 0.028739449 0.13947348 -395.06549 0 1872400 -395.06549 -395.06549 0.0082931808 0.018040222 -0.0033378333 0.010177153 -395.06549 0 1872500 -395.06549 -395.06549 3.1931936e-06 -9.774719e-05 -0.00011697879 0.00022430556 -395.06549 0 1872600 -395.06549 -395.06549 3.460943e-06 3.6687243e-06 3.0944794e-06 3.6196254e-06 -395.06549 0 1872686 -395.06549 -395.06549 -1.0626234e-09 -1.5376043e-08 1.0583399e-08 1.6047738e-09 -395.06549 0 Loop time of 0.914128 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060134617 -395.065491235 -395.065491235 Force two-norm initial, final = 0.752534 3.02521e-11 Force max component initial, final = 0.648167 1.8471e-11 Final line search alpha, max atom move = 1 1.8471e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76155 | 0.76155 | 0.76155 | 0.0 | 83.31 Neigh | 0.054023 | 0.054023 | 0.054023 | 0.0 | 5.91 Comm | 0.026212 | 0.026212 | 0.026212 | 0.0 | 2.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.08 Other | | 0.07144 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 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 : 1872686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872686 -394.99354 -394.99354 238.48571 34.073371 134.17159 547.21217 -394.99354 0 1872700 -394.9987 -394.9987 -204.17643 -85.861766 -312.10892 -214.55859 -394.9987 0 1872800 -394.99993 -394.99993 20.925193 32.660692 12.086381 18.028505 -394.99993 0 1872900 -394.99997 -394.99997 -2.9920214 -2.0913216 -7.4785823 0.5938395 -394.99997 0 1873000 -394.99997 -394.99997 -0.034253158 -0.22487412 -0.0097718882 0.13188654 -394.99997 0 1873100 -394.99997 -394.99997 0.012026686 0.04787703 -0.064588308 0.052791337 -394.99997 0 1873200 -394.99997 -394.99997 -0.0001215888 0.00084034559 -0.00025533655 -0.00094977544 -394.99997 0 1873300 -394.99997 -394.99997 1.9730511e-06 3.6741023e-06 -1.5590138e-06 3.8040647e-06 -394.99997 0 1873400 -394.99997 -394.99997 -1.6927987e-09 4.5794377e-09 8.8536517e-09 -1.8511486e-08 -394.99997 0 1873500 -394.99997 -394.99997 8.3510515e-09 1.0371533e-08 8.0009708e-09 6.6806508e-09 -394.99997 0 1873600 -394.99997 -394.99997 -3.3051126e-09 -3.4794439e-09 -3.7333075e-09 -2.7025863e-09 -394.99997 0 1873607 -394.99997 -394.99997 -1.0200845e-09 -2.5818448e-10 8.5481691e-10 -3.656886e-09 -394.99997 0 Loop time of 1.09719 on 1 procs for 921 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.993539448 -394.999970107 -394.999970107 Force two-norm initial, final = 0.711109 4.7941e-12 Force max component initial, final = 0.65739 4.39254e-12 Final line search alpha, max atom move = 1 4.39254e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92057 | 0.92057 | 0.92057 | 0.0 | 83.90 Neigh | 0.059641 | 0.059641 | 0.059641 | 0.0 | 5.44 Comm | 0.031245 | 0.031245 | 0.031245 | 0.0 | 2.85 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.08 Other | | 0.08462 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24092 ave 24092 max 24092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24092 Ave neighs/atom = 207.69 Neighbor list builds = 110 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873607 -394.93386 -394.93386 94.337499 -199.65732 115.34372 367.32609 -394.93386 0 1873700 -394.93728 -394.93728 1.4948444 1.7601817 1.9181594 0.80619204 -394.93728 0 1873800 -394.9373 -394.9373 -0.11371898 -0.022122927 -0.15774433 -0.16128968 -394.9373 0 1873900 -394.9373 -394.9373 -0.21784544 -0.4873435 0.051494609 -0.21768743 -394.9373 0 1874000 -394.9373 -394.9373 -0.82162755 -0.8325155 -0.77699376 -0.85537339 -394.9373 0 1874100 -394.9373 -394.9373 -0.12498278 -0.16083718 -0.21134085 -0.0027703149 -394.9373 0 1874200 -394.9373 -394.9373 0.13987094 0.20124656 0.16835029 0.050015991 -394.9373 0 1874300 -394.9373 -394.9373 -0.0017718206 -0.013501177 0.041414663 -0.033228948 -394.9373 0 1874400 -394.9373 -394.9373 -0.00010044733 0.0052560146 0.002015534 -0.0075728906 -394.9373 0 1874424 -394.9373 -394.9373 -0.00058382603 -0.0028303049 -0.00040111749 0.0014799443 -394.9373 0 Loop time of 0.972117 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933861631 -394.937298362 -394.937298362 Force two-norm initial, final = 0.54682 4.33638e-06 Force max component initial, final = 0.441516 3.40432e-06 Final line search alpha, max atom move = 1 3.40432e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83444 | 0.83444 | 0.83444 | 0.0 | 85.84 Neigh | 0.031634 | 0.031634 | 0.031634 | 0.0 | 3.25 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 2.74 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.07842 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874424 -394.87258 -394.87258 49.968671 -235.48283 95.56637 289.82248 -394.87258 0 1874500 -394.87508 -394.87508 -2.1669841 -0.5557152 -8.0314913 2.086254 -394.87508 0 1874600 -394.8751 -394.8751 -0.67434687 -0.92096722 -0.9983504 -0.10372301 -394.8751 0 1874700 -394.8751 -394.8751 -0.22696351 -0.024747732 -0.40059014 -0.25555266 -394.8751 0 1874800 -394.8751 -394.8751 -0.057592239 -0.066621179 -0.00078505681 -0.10537048 -394.8751 0 1874900 -394.8751 -394.8751 0.02031588 0.012901642 0.024092606 0.023953392 -394.8751 0 1875000 -394.8751 -394.8751 0.010437478 0.015259089 0.0048391813 0.011214165 -394.8751 0 1875100 -394.8751 -394.8751 0.0022227087 -0.0017057756 0.0034042914 0.0049696105 -394.8751 0 1875197 -394.8751 -394.8751 8.5812146e-07 4.3257497e-07 5.076564e-08 2.0910238e-06 -394.8751 0 Loop time of 0.947854 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872577178 -394.87510254 -394.87510254 Force two-norm initial, final = 0.485839 7.03105e-09 Force max component initial, final = 0.348445 2.51348e-09 Final line search alpha, max atom move = 1 2.51348e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8017 | 0.8017 | 0.8017 | 0.0 | 84.58 Neigh | 0.041773 | 0.041773 | 0.041773 | 0.0 | 4.41 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.07646 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875197 -394.8149 -394.8149 92.296218 -126.65621 86.534768 317.0101 -394.8149 0 1875200 -394.81512 -394.81512 176.20381 117.35608 143.5837 267.67167 -394.81512 0 1875300 -394.81771 -394.81771 -2.4224637 1.0701927 -3.4106404 -4.9269435 -394.81771 0 1875400 -394.81774 -394.81774 -0.57723958 -1.1096521 -0.43497185 -0.18709475 -394.81774 0 1875500 -394.81774 -394.81774 -0.14019617 -0.067674004 -0.21129501 -0.1416195 -394.81774 0 1875600 -394.81774 -394.81774 -0.0013698286 0.00014599579 0.0017298339 -0.0059853153 -394.81774 0 1875700 -394.81774 -394.81774 -2.4827322e-07 -7.1657572e-07 -1.4054464e-06 1.3772025e-06 -394.81774 0 1875800 -394.81774 -394.81774 -5.1970244e-09 -5.7607018e-09 -4.4483199e-09 -5.3820514e-09 -394.81774 0 1875866 -394.81774 -394.81774 6.6216926e-09 6.9983408e-09 5.0711813e-09 7.7955557e-09 -394.81774 0 Loop time of 0.767827 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.814900764 -394.817743305 -394.817743305 Force two-norm initial, final = 0.450935 1.40782e-11 Force max component initial, final = 0.381198 9.37307e-12 Final line search alpha, max atom move = 1 9.37307e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65976 | 0.65976 | 0.65976 | 0.0 | 85.93 Neigh | 0.024622 | 0.024622 | 0.024622 | 0.0 | 3.21 Comm | 0.021246 | 0.021246 | 0.021246 | 0.0 | 2.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.08 Other | | 0.06141 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 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 : 1875866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875866 -394.76613 -394.76613 128.50875 -43.752638 78.863584 350.4153 -394.76613 0 1875900 -394.76909 -394.76909 -4.5892008 -6.1829545 -1.6458312 -5.9388166 -394.76909 0 1876000 -394.76922 -394.76922 -2.1086575 -0.15962299 -3.4856677 -2.680682 -394.76922 0 1876100 -394.76922 -394.76922 -0.39161603 -0.93799762 -0.056881748 -0.17996873 -394.76922 0 1876200 -394.76922 -394.76922 -0.075998803 0.25588477 -0.18373378 -0.3001474 -394.76922 0 1876300 -394.76922 -394.76922 0.0073178284 0.029987129 0.085179488 -0.093213132 -394.76922 0 1876400 -394.76922 -394.76922 -0.00016271361 0.00068874055 -0.0006618911 -0.00051499027 -394.76922 0 1876500 -394.76922 -394.76922 5.964323e-05 4.8309203e-05 7.1658169e-05 5.8962319e-05 -394.76922 0 1876600 -394.76922 -394.76922 5.1234133e-08 4.8810117e-08 4.4841297e-08 6.0050985e-08 -394.76922 0 1876700 -394.76922 -394.76922 1.109537e-08 7.0839836e-09 1.7364767e-08 8.8373605e-09 -394.76922 0 1876706 -394.76922 -394.76922 7.7251455e-09 3.3843683e-09 5.4700734e-09 1.4320995e-08 -394.76922 0 Loop time of 1.03496 on 1 procs for 840 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.766132043 -394.769224609 -394.769224609 Force two-norm initial, final = 0.463362 2.55017e-11 Force max component initial, final = 0.421471 1.72243e-11 Final line search alpha, max atom move = 1 1.72243e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88737 | 0.88737 | 0.88737 | 0.0 | 85.74 Neigh | 0.034462 | 0.034462 | 0.034462 | 0.0 | 3.33 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 2.75 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.08362 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24027 ave 24027 max 24027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24027 Ave neighs/atom = 207.129 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 : 1876706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876706 -394.72828 -394.72828 150.04566 9.2036873 65.589022 375.34426 -394.72828 0 1876800 -394.73129 -394.73129 -0.36204139 0.76278351 -2.1873016 0.33839388 -394.73129 0 1876900 -394.7313 -394.7313 -0.21889053 -0.23335769 -0.44395041 0.020636521 -394.7313 0 1877000 -394.7313 -394.7313 -0.28568754 0.011936612 -0.82963019 -0.039369039 -394.7313 0 1877100 -394.7313 -394.7313 0.60812676 0.81692017 0.37609679 0.63136332 -394.7313 0 1877200 -394.7313 -394.7313 -0.0039025061 -0.0012592473 -0.00032706458 -0.010121206 -394.7313 0 1877300 -394.7313 -394.7313 0.0002184894 -0.00082551032 -0.00019164412 0.0016726227 -394.7313 0 1877400 -394.7313 -394.7313 1.219453e-05 1.4886008e-05 8.1950614e-06 1.3502521e-05 -394.7313 0 1877500 -394.7313 -394.7313 2.4080574e-08 1.0425052e-08 1.4841757e-07 -8.6600896e-08 -394.7313 0 1877600 -394.7313 -394.7313 1.4668735e-08 7.1853244e-09 9.3079496e-09 2.7512932e-08 -394.7313 0 1877700 -394.7313 -394.7313 -5.0174051e-10 -2.1486886e-09 6.5959775e-10 -1.6130628e-11 -394.7313 0 1877726 -394.7313 -394.7313 4.027461e-10 6.8712262e-10 6.2563894e-10 -1.0452325e-10 -394.7313 0 Loop time of 1.14465 on 1 procs for 1020 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.728275423 -394.731304697 -394.731304697 Force two-norm initial, final = 0.483547 1.31983e-12 Force max component initial, final = 0.451592 8.27051e-13 Final line search alpha, max atom move = 1 8.27051e-13 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98889 | 0.98889 | 0.98889 | 0.0 | 86.39 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 2.82 Comm | 0.031374 | 0.031374 | 0.031374 | 0.0 | 2.74 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.09093 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24056 ave 24056 max 24056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24056 Ave neighs/atom = 207.379 Neighbor list builds = 60 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 : 1877726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877726 -394.70147 -394.70147 155.91192 40.240012 44.429604 383.06615 -394.70147 0 1877800 -394.70403 -394.70403 19.057867 39.753991 -0.356615 17.776225 -394.70403 0 1877900 -394.70407 -394.70407 0.4837763 0.39077691 1.0467831 0.01376885 -394.70407 0 1878000 -394.70407 -394.70407 -0.35680634 -0.38676968 -0.43551767 -0.24813168 -394.70407 0 1878100 -394.70407 -394.70407 -0.82452074 -0.80912041 -0.85323697 -0.81120483 -394.70407 0 1878200 -394.70407 -394.70407 -0.10513266 -0.085724432 -0.066583635 -0.1630899 -394.70407 0 1878300 -394.70407 -394.70407 -0.013862527 0.1037153 -0.01696831 -0.12833457 -394.70407 0 1878400 -394.70407 -394.70407 0.0031057588 -0.024549641 0.009319027 0.02454789 -394.70407 0 1878500 -394.70407 -394.70407 0.0015206321 -0.043757851 0.063148978 -0.014829231 -394.70407 0 1878598 -394.70407 -394.70407 -2.9893641e-06 -0.00043038886 0.00013981922 0.00028160155 -394.70407 0 Loop time of 1.02431 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701472876 -394.70407455 -394.70407455 Force two-norm initial, final = 0.486411 6.65242e-07 Force max component initial, final = 0.461035 5.18179e-07 Final line search alpha, max atom move = 1 5.18179e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87175 | 0.87175 | 0.87175 | 0.0 | 85.11 Neigh | 0.040371 | 0.040371 | 0.040371 | 0.0 | 3.94 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 2.82 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.08228 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 80 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 : 1878598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878598 -394.68449 -394.68449 141.61825 49.669099 17.237788 357.94785 -394.68449 0 1878600 -394.68459 -394.68459 -21.078911 -5.4077991 -2.3247889 -55.504146 -394.68459 0 1878700 -394.68635 -394.68635 2.6647373 3.7256634 -1.166044 5.4345926 -394.68635 0 1878800 -394.68636 -394.68636 -0.30060308 -0.29368496 -0.32497749 -0.28314678 -394.68636 0 1878900 -394.68636 -394.68636 -0.091221262 -0.077072462 0.019262987 -0.21585431 -394.68636 0 1879000 -394.68636 -394.68636 -0.0021183619 0.081266921 0.1997732 -0.28739521 -394.68636 0 1879088 -394.68636 -394.68636 0.0031661186 0.010599325 0.00038165257 -0.0014826219 -394.68636 0 Loop time of 0.572481 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.684490919 -394.686360259 -394.686360259 Force two-norm initial, final = 0.449749 1.4436e-05 Force max component initial, final = 0.430945 1.27646e-05 Final line search alpha, max atom move = 1 1.27646e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48088 | 0.48088 | 0.48088 | 0.0 | 84.00 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 5.13 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.87 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.08 Other | | 0.0452 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24033 ave 24033 max 24033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24033 Ave neighs/atom = 207.181 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879088 -394.67498 -394.67498 99.772226 30.691866 -11.806821 280.43163 -394.67498 0 1879100 -394.67577 -394.67577 -16.406712 -26.527717 -0.12905047 -22.56337 -394.67577 0 1879200 -394.67597 -394.67597 2.6087844 9.5639383 0.46162789 -2.199213 -394.67597 0 1879300 -394.67599 -394.67599 -0.13215274 -0.14147431 -0.12908983 -0.12589409 -394.67599 0 1879400 -394.67599 -394.67599 -0.36514474 0.060373553 -0.74301076 -0.412797 -394.67599 0 1879500 -394.67599 -394.67599 0.010059103 0.014319504 0.0071358511 0.008721953 -394.67599 0 1879600 -394.67599 -394.67599 -0.003179835 -0.00267659 -0.0014354427 -0.0054274721 -394.67599 0 1879700 -394.67599 -394.67599 -1.4439271e-05 -2.1106521e-05 -1.5638368e-05 -6.5729235e-06 -394.67599 0 1879800 -394.67599 -394.67599 1.1823238e-07 1.1424427e-07 6.7223162e-08 1.732297e-07 -394.67599 0 1879900 -394.67599 -394.67599 3.7472163e-08 -4.2611469e-09 1.2870167e-07 -1.2024037e-08 -394.67599 0 1879941 -394.67599 -394.67599 -2.2896842e-09 4.594829e-10 5.8231426e-10 -7.9108498e-09 -394.67599 0 Loop time of 0.994069 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674977244 -394.675985619 -394.675985619 Force two-norm initial, final = 0.349389 1.25409e-11 Force max component initial, final = 0.337715 9.52602e-12 Final line search alpha, max atom move = 1 9.52602e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83765 | 0.83765 | 0.83765 | 0.0 | 84.26 Neigh | 0.048733 | 0.048733 | 0.048733 | 0.0 | 4.90 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 2.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.07854 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24025 ave 24025 max 24025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24025 Ave neighs/atom = 207.112 Neighbor list builds = 94 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 : 1879941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879941 -394.67025 -394.67025 47.96581 5.2955325 -33.458134 172.06003 -394.67025 0 1880000 -394.67059 -394.67059 -1.3273638 -2.3442879 -0.48745291 -1.1503506 -394.67059 0 1880100 -394.67061 -394.67061 -2.0110302 -3.5970039 -2.4323804 -0.0037064065 -394.67061 0 1880200 -394.67061 -394.67061 -0.17472165 -0.10840327 -0.43741559 0.02165392 -394.67061 0 1880300 -394.67061 -394.67061 0.027525562 0.026290544 0.02585728 0.03042886 -394.67061 0 1880400 -394.67061 -394.67061 0.015010604 -0.0010168482 -0.03521715 0.081265809 -394.67061 0 1880500 -394.67061 -394.67061 0.00017093465 -0.0014883704 0.0029584359 -0.0009572616 -394.67061 0 1880600 -394.67061 -394.67061 3.3662869e-05 0.00015946136 -0.00012514457 6.6671825e-05 -394.67061 0 1880700 -394.67061 -394.67061 8.6534923e-08 8.6070849e-08 7.6796588e-08 9.6737333e-08 -394.67061 0 1880800 -394.67061 -394.67061 3.0179696e-09 4.4222865e-09 5.9590852e-09 -1.3274629e-09 -394.67061 0 1880900 -394.67061 -394.67061 3.5832723e-09 1.7740725e-08 -4.6470638e-10 -6.5262017e-09 -394.67061 0 1881000 -394.67061 -394.67061 2.2135101e-09 5.5730587e-09 5.0624214e-09 -3.9949497e-09 -394.67061 0 1881056 -394.67061 -394.67061 -2.1433985e-10 6.4214633e-10 -2.1602818e-09 8.7511587e-10 -394.67061 0 Loop time of 1.29484 on 1 procs for 1115 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670247814 -394.670609589 -394.670609589 Force two-norm initial, final = 0.216519 3.17767e-12 Force max component initial, final = 0.207246 2.60249e-12 Final line search alpha, max atom move = 1 2.60249e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 87.06 Neigh | 0.02305 | 0.02305 | 0.02305 | 0.0 | 1.78 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 2.74 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.09 Other | | 0.1076 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24041 ave 24041 max 24041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24041 Ave neighs/atom = 207.25 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881056 -394.66856 -394.66856 14.567682 12.293019 -37.960528 69.370555 -394.66856 0 1881100 -394.66863 -394.66863 -1.4274589 -5.9367002 -2.2673047 3.9216283 -394.66863 0 1881200 -394.66863 -394.66863 0.24715841 0.75271756 -0.0094578647 -0.0017844499 -394.66863 0 1881300 -394.66863 -394.66863 -0.37924341 -0.03933768 -0.73455298 -0.36383957 -394.66863 0 1881400 -394.66863 -394.66863 -0.025256202 -0.028992787 -0.012386207 -0.034389613 -394.66863 0 1881500 -394.66863 -394.66863 3.7922499e-05 -0.0034008043 0.0042563236 -0.00074175181 -394.66863 0 1881600 -394.66863 -394.66863 -3.6504732e-06 -3.5096071e-05 2.1694647e-05 2.4500047e-06 -394.66863 0 1881625 -394.66863 -394.66863 -2.7871201e-06 -3.0539767e-05 1.9578669e-05 2.5997373e-06 -394.66863 0 Loop time of 0.672296 on 1 procs for 569 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.66856489 -394.668630491 -394.668630491 Force two-norm initial, final = 0.0984075 7.43987e-08 Force max component initial, final = 0.0835646 3.6789e-08 Final line search alpha, max atom move = 1 3.6789e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58012 | 0.58012 | 0.58012 | 0.0 | 86.29 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 2.40 Comm | 0.01848 | 0.01848 | 0.01848 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.09 Other | | 0.05685 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24030 ave 24030 max 24030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24030 Ave neighs/atom = 207.155 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881625 -394.66942 -394.66942 -5.2040867 42.378082 -31.044714 -26.945628 -394.66942 0 1881700 -394.66944 -394.66944 0.4099178 1.533573 -0.4494433 0.14562367 -394.66944 0 1881800 -394.66944 -394.66944 0.23174621 0.74280322 -0.07230039 0.024735815 -394.66944 0 1881900 -394.66944 -394.66944 0.59746365 0.11941852 1.1581512 0.51482123 -394.66944 0 1882000 -394.66944 -394.66944 -0.0014703577 -0.017250522 0.16684384 -0.15400439 -394.66944 0 1882100 -394.66944 -394.66944 0.0093789967 0.0067923249 0.019773274 0.0015713916 -394.66944 0 1882200 -394.66944 -394.66944 0.0022921719 0.0053303499 0.0033052801 -0.0017591142 -394.66944 0 1882300 -394.66944 -394.66944 0.00053260039 0.00044616956 -0.00033966848 0.0014913001 -394.66944 0 1882400 -394.66944 -394.66944 9.1141989e-06 5.7696862e-06 1.6842684e-05 4.7302267e-06 -394.66944 0 1882500 -394.66944 -394.66944 -1.1414453e-08 2.1470215e-08 -4.6610166e-08 -9.1034066e-09 -394.66944 0 1882548 -394.66944 -394.66944 -6.4273379e-09 1.0723266e-08 -2.1598772e-08 -8.4065083e-09 -394.66944 0 Loop time of 1.0161 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669421544 -394.669442649 -394.669442649 Force two-norm initial, final = 0.0718345 3.17205e-11 Force max component initial, final = 0.0510507 2.602e-11 Final line search alpha, max atom move = 1 2.602e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90139 | 0.90139 | 0.90139 | 0.0 | 88.71 Neigh | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.09 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 2.65 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.09 Other | | 0.0857 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882548 -394.67339 -394.67339 -31.658825 60.965351 -27.409392 -128.53243 -394.67339 0 1882600 -394.67358 -394.67358 -1.8088768 -1.4184008 -3.3375162 -0.6707135 -394.67358 0 1882700 -394.6736 -394.6736 -1.5054494 -1.3930682 -1.8229333 -1.3003466 -394.6736 0 1882800 -394.6736 -394.6736 -0.041889087 -0.053672206 -0.03914224 -0.032852816 -394.6736 0 1882900 -394.6736 -394.6736 -0.0094077954 -0.033795046 0.006758142 -0.0011864824 -394.6736 0 1883000 -394.6736 -394.6736 -1.0368168e-07 2.5637503e-05 -2.8890982e-05 2.942434e-06 -394.6736 0 1883100 -394.6736 -394.6736 -2.5918815e-09 -6.5535854e-08 2.8827638e-08 2.8932572e-08 -394.6736 0 1883200 -394.6736 -394.6736 -1.1308823e-08 9.7880935e-09 -3.3145759e-08 -1.0568804e-08 -394.6736 0 1883284 -394.6736 -394.6736 -4.5640283e-10 -5.2405906e-10 8.4906943e-12 -8.5364013e-10 -394.6736 0 Loop time of 0.853985 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.673388238 -394.673596998 -394.673596998 Force two-norm initial, final = 0.177744 1.61204e-12 Force max component initial, final = 0.154835 1.0284e-12 Final line search alpha, max atom move = 1 1.0284e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73563 | 0.73563 | 0.73563 | 0.0 | 86.14 Neigh | 0.022777 | 0.022777 | 0.022777 | 0.0 | 2.67 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 2.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.07086 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24058 ave 24058 max 24058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24058 Ave neighs/atom = 207.397 Neighbor list builds = 46 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 : 1883284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883284 -394.68201 -394.68201 -80.62964 40.910773 -38.821005 -243.97869 -394.68201 0 1883300 -394.68261 -394.68261 1.9325958 -34.970478 26.815531 13.952734 -394.68261 0 1883400 -394.68275 -394.68275 1.5999871 -4.5586631 10.689049 -1.3304245 -394.68275 0 1883500 -394.68276 -394.68276 -0.73675724 -0.86151861 -0.39178982 -0.9569633 -394.68276 0 1883600 -394.68276 -394.68276 -0.0039633284 -0.026339056 -0.012765162 0.027214233 -394.68276 0 1883700 -394.68276 -394.68276 0.016873305 0.045209387 -0.015709989 0.021120517 -394.68276 0 1883800 -394.68276 -394.68276 -0.0083619975 -0.0074550271 -0.0062255621 -0.011405403 -394.68276 0 1883900 -394.68276 -394.68276 -0.00014377168 -8.4664076e-05 -0.00019173588 -0.00015491508 -394.68276 0 1884000 -394.68276 -394.68276 4.8231467e-05 5.5411534e-05 3.9840175e-05 4.9442693e-05 -394.68276 0 1884095 -394.68276 -394.68276 -3.4871192e-08 -1.014397e-08 -4.3502792e-08 -5.0966815e-08 -394.68276 0 Loop time of 0.960188 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68201396 -394.682759334 -394.682759334 Force two-norm initial, final = 0.308111 8.74894e-11 Force max component initial, final = 0.293885 6.13982e-11 Final line search alpha, max atom move = 1 6.13982e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81412 | 0.81412 | 0.81412 | 0.0 | 84.79 Neigh | 0.039238 | 0.039238 | 0.039238 | 0.0 | 4.09 Comm | 0.027287 | 0.027287 | 0.027287 | 0.0 | 2.84 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.09 Other | | 0.07851 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 76 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 : 1884095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884095 -394.69803 -394.69803 -144.04288 -2.5958775 -62.190735 -367.34203 -394.69803 0 1884100 -394.69903 -394.69903 -254.15683 -434.80567 -132.56478 -195.10005 -394.69903 0 1884200 -394.69974 -394.69974 -4.3104193 -4.0909301 -9.8469326 1.0066047 -394.69974 0 1884300 -394.69978 -394.69978 -0.0891449 -0.039624981 -0.16931911 -0.05849061 -394.69978 0 1884400 -394.69978 -394.69978 -0.13029355 -0.18041676 0.070968814 -0.28143271 -394.69978 0 1884500 -394.69979 -394.69979 0.023779987 0.068288967 0.0084448207 -0.0053938264 -394.69979 0 1884600 -394.69979 -394.69979 0.011931593 0.00098746586 0.018780282 0.01602703 -394.69979 0 1884700 -394.69979 -394.69979 -0.0014667968 0.0085416828 -0.018142879 0.005200806 -394.69979 0 1884800 -394.69979 -394.69979 0.0001752936 -0.00041419472 0.00023943266 0.00070064285 -394.69979 0 1884900 -394.69979 -394.69979 -1.5580465e-05 0.0003878058 -2.4838875e-05 -0.00040970832 -394.69979 0 1885000 -394.69979 -394.69979 -3.1399806e-07 -3.8603804e-07 -3.7834834e-07 -1.7760781e-07 -394.69979 0 1885100 -394.69979 -394.69979 -1.0537182e-08 1.7425474e-08 -4.732785e-08 -1.7091712e-09 -394.69979 0 1885171 -394.69979 -394.69979 -1.8774053e-10 -5.7197527e-09 2.979782e-09 2.1767491e-09 -394.69979 0 Loop time of 1.23249 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698028263 -394.699785042 -394.699785042 Force two-norm initial, final = 0.458673 8.49389e-12 Force max component initial, final = 0.442411 6.88608e-12 Final line search alpha, max atom move = 1 6.88608e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 84.88 Neigh | 0.049849 | 0.049849 | 0.049849 | 0.0 | 4.04 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 2.83 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.13 Other | | 0.09972 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885171 -394.72551 -394.72551 -200.5764 -38.767331 -86.505414 -476.45646 -394.72551 0 1885200 -394.72822 -394.72822 -19.143572 -13.201879 -25.180631 -19.048205 -394.72822 0 1885300 -394.72858 -394.72858 -2.7040406 -3.5837309 -0.067522862 -4.4608681 -394.72858 0 1885400 -394.72859 -394.72859 0.15464026 0.23909872 -0.021340039 0.2461621 -394.72859 0 1885500 -394.72859 -394.72859 -0.081180424 -0.11970348 -0.00065942375 -0.12317837 -394.72859 0 1885600 -394.72859 -394.72859 0.029174802 0.046822522 0.078127689 -0.037425805 -394.72859 0 1885700 -394.72859 -394.72859 0.00012765235 -0.00043142194 0.00036137525 0.00045300373 -394.72859 0 1885800 -394.72859 -394.72859 2.9451381e-06 1.5796455e-06 3.904985e-06 3.3507838e-06 -394.72859 0 1885900 -394.72859 -394.72859 -8.8907271e-11 -9.5049042e-09 9.7475912e-10 8.2634233e-09 -394.72859 0 1886000 -394.72859 -394.72859 -1.2327313e-09 -2.0818234e-09 7.1738553e-10 -2.3337559e-09 -394.72859 0 1886100 -394.72859 -394.72859 3.3129276e-10 1.8057782e-09 1.8987943e-09 -2.7106943e-09 -394.72859 0 1886128 -394.72859 -394.72859 3.7733639e-10 1.27829e-10 -3.9252047e-10 1.3967006e-09 -394.72859 0 Loop time of 1.1137 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725513484 -394.72858925 -394.72858925 Force two-norm initial, final = 0.598489 2.76736e-12 Force max component initial, final = 0.573656 1.68176e-12 Final line search alpha, max atom move = 1 1.68176e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94357 | 0.94357 | 0.94357 | 0.0 | 84.72 Neigh | 0.046482 | 0.046482 | 0.046482 | 0.0 | 4.17 Comm | 0.031711 | 0.031711 | 0.031711 | 0.0 | 2.85 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.08 Other | | 0.0908 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886128 -394.76848 -394.76848 -232.74269 -49.971145 -102.46245 -545.79448 -394.76848 0 1886200 -394.77254 -394.77254 -0.033667133 4.2988158 -5.0239122 0.62409501 -394.77254 0 1886300 -394.77265 -394.77265 -3.1432903 -3.6196255 -2.5421568 -3.2680887 -394.77265 0 1886400 -394.77265 -394.77265 -0.027978512 -0.0043085326 -0.016589677 -0.063037327 -394.77265 0 1886500 -394.77265 -394.77265 0.027893926 0.11158738 -0.11502199 0.087116386 -394.77265 0 1886600 -394.77265 -394.77265 3.0961781e-05 7.5444953e-06 4.931392e-05 3.6026927e-05 -394.77265 0 1886700 -394.77265 -394.77265 1.5249549e-07 -9.5445177e-07 -3.0380196e-07 1.7157402e-06 -394.77265 0 1886800 -394.77265 -394.77265 -7.5531909e-08 -5.7074186e-08 -1.0475354e-07 -6.4768004e-08 -394.77265 0 1886832 -394.77265 -394.77265 -4.1594571e-09 5.4577298e-08 -1.5528271e-07 8.8227036e-08 -394.77265 0 Loop time of 0.84379 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.7684808 -394.772647026 -394.772647026 Force two-norm initial, final = 0.688338 2.36834e-10 Force max component initial, final = 0.656873 1.86795e-10 Final line search alpha, max atom move = 1 1.86795e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71245 | 0.71245 | 0.71245 | 0.0 | 84.43 Neigh | 0.036403 | 0.036403 | 0.036403 | 0.0 | 4.31 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.08 Other | | 0.06983 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24086 ave 24086 max 24086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24086 Ave neighs/atom = 207.638 Neighbor list builds = 76 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 : 1886832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886832 -394.82862 -394.82862 -234.22643 -27.265149 -107.75046 -567.66369 -394.82862 0 1886900 -394.83309 -394.83309 3.1217582 -0.16571011 -15.995747 25.526732 -394.83309 0 1887000 -394.8332 -394.8332 2.1557735 2.7009216 -0.15478956 3.9211886 -394.8332 0 1887100 -394.83321 -394.83321 -0.035375572 -0.060924001 -0.01000706 -0.035195654 -394.83321 0 1887200 -394.83321 -394.83321 -0.11707149 -0.098938204 -0.095070831 -0.15720544 -394.83321 0 1887300 -394.83321 -394.83321 1.1436184e-05 -5.967408e-05 0.0001093056 -1.5322968e-05 -394.83321 0 1887400 -394.83321 -394.83321 3.7785816e-07 4.6380273e-07 3.394168e-07 3.3035495e-07 -394.83321 0 1887500 -394.83321 -394.83321 8.2868464e-10 -1.1522345e-08 1.4796084e-08 -7.876847e-10 -394.83321 0 1887596 -394.83321 -394.83321 -6.5993153e-10 -1.2821121e-09 -4.8246621e-10 -2.1521625e-10 -394.83321 0 Loop time of 0.852986 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.828622966 -394.833206437 -394.833206437 Force two-norm initial, final = 0.716222 2.20087e-12 Force max component initial, final = 0.682882 1.54156e-12 Final line search alpha, max atom move = 1 1.54156e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72701 | 0.72701 | 0.72701 | 0.0 | 85.23 Neigh | 0.031888 | 0.031888 | 0.031888 | 0.0 | 3.74 Comm | 0.024252 | 0.024252 | 0.024252 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.09 Other | | 0.06893 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24106 ave 24106 max 24106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24106 Ave neighs/atom = 207.81 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 : 1887596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887596 -394.90418 -394.90418 -206.98105 35.152086 -106.25602 -549.83922 -394.90418 0 1887600 -394.90503 -394.90503 -670.7703 -918.78079 -645.92408 -447.60602 -394.90503 0 1887700 -394.90846 -394.90846 3.3753834 0.41827301 12.133047 -2.4251699 -394.90846 0 1887800 -394.9085 -394.9085 -0.33101949 -0.025823542 0.79925332 -1.7664882 -394.9085 0 1887900 -394.9085 -394.9085 0.19239325 0.10067689 0.33578889 0.14071396 -394.9085 0 1888000 -394.9085 -394.9085 -0.0063326945 -0.0048042707 -0.0086061485 -0.0055876642 -394.9085 0 1888100 -394.9085 -394.9085 -4.6079219e-05 -0.00064217269 9.2270248e-05 0.00041166478 -394.9085 0 1888200 -394.9085 -394.9085 1.9947494e-06 -5.8478346e-06 -1.2206452e-05 2.4038535e-05 -394.9085 0 1888300 -394.9085 -394.9085 -3.7008225e-09 2.1952339e-07 -1.0420319e-06 8.1140602e-07 -394.9085 0 1888400 -394.9085 -394.9085 7.2532984e-09 7.0943359e-09 7.1071246e-09 7.5584348e-09 -394.9085 0 1888500 -394.9085 -394.9085 -1.5321214e-11 -5.9916822e-10 6.6389601e-11 4.8681498e-10 -394.9085 0 1888516 -394.9085 -394.9085 -1.8877e-09 -3.0384465e-09 -1.6395031e-09 -9.8515028e-10 -394.9085 0 Loop time of 1.07175 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.904183157 -394.908501821 -394.908501821 Force two-norm initial, final = 0.696611 4.57664e-12 Force max component initial, final = 0.661154 3.65166e-12 Final line search alpha, max atom move = 1 3.65166e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90928 | 0.90928 | 0.90928 | 0.0 | 84.84 Neigh | 0.042231 | 0.042231 | 0.042231 | 0.0 | 3.94 Comm | 0.030849 | 0.030849 | 0.030849 | 0.0 | 2.88 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.09 Other | | 0.08823 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 Neighbor list builds = 86 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 : 1888516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888516 -394.99006 -394.99006 -156.10391 143.97799 -105.52243 -506.7673 -394.99006 0 1888600 -394.99373 -394.99373 7.700602 1.3627166 27.894412 -6.1553228 -394.99373 0 1888700 -394.99376 -394.99376 -7.0165812 -9.37886 -6.9397837 -4.7311 -394.99376 0 1888800 -394.99376 -394.99376 -0.45916907 -0.35645346 -0.43144727 -0.58960648 -394.99376 0 1888900 -394.99377 -394.99377 0.31235658 0.29598804 0.3351093 0.30597241 -394.99377 0 1888996 -394.99377 -394.99377 -0.00018490397 0.0078416977 0.025506311 -0.03390272 -394.99377 0 Loop time of 0.592726 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990056438 -394.993765027 -394.993765027 Force two-norm initial, final = 0.666843 5.2667e-05 Force max component initial, final = 0.609144 4.07618e-05 Final line search alpha, max atom move = 1 4.07618e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48792 | 0.48792 | 0.48792 | 0.0 | 82.32 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 6.57 Comm | 0.017833 | 0.017833 | 0.017833 | 0.0 | 3.01 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.08 Other | | 0.04749 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24088 ave 24088 max 24088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24088 Ave neighs/atom = 207.655 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 : 1888996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888996 -395.07899 -395.07899 -130.48581 216.52396 -116.31969 -491.66172 -395.07899 0 1889000 -395.08002 -395.08002 -708.79827 -809.22676 -480.08015 -837.08788 -395.08002 0 1889100 -395.08269 -395.08269 -3.9492728 -1.3067957 -6.8844316 -3.6565913 -395.08269 0 1889200 -395.0827 -395.0827 1.6817001 0.89036333 1.3056832 2.8490538 -395.0827 0 1889300 -395.0827 -395.0827 1.0659374 1.432658 0.89830858 0.86684573 -395.0827 0 1889400 -395.0827 -395.0827 -0.46275751 -0.69147399 -0.32507911 -0.37171944 -395.0827 0 1889500 -395.0827 -395.0827 0.36079439 0.22013842 0.5229915 0.33925326 -395.0827 0 1889600 -395.0827 -395.0827 -0.043329705 -0.11644828 0.16056344 -0.17410428 -395.0827 0 1889700 -395.0827 -395.0827 0.001511745 -0.36358735 -0.0093371182 0.3774597 -395.0827 0 1889800 -395.0827 -395.0827 0.00056594781 -0.000237018 0.00057635847 0.001358503 -395.0827 0 1889900 -395.0827 -395.0827 3.0649491e-06 8.0499561e-05 -7.82403e-06 -6.3480684e-05 -395.0827 0 1890000 -395.0827 -395.0827 -4.0383103e-06 -8.4402031e-05 2.6247269e-06 6.9662373e-05 -395.0827 0 1890100 -395.0827 -395.0827 -1.1162934e-06 6.6378512e-06 -6.5290652e-06 -3.4576662e-06 -395.0827 0 1890200 -395.0827 -395.0827 8.1442898e-10 9.326403e-10 5.3438594e-10 9.762607e-10 -395.0827 0 1890217 -395.0827 -395.0827 4.2289655e-10 6.1940109e-10 -1.0515693e-09 1.7008579e-09 -395.0827 0 Loop time of 1.42669 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078994576 -395.082700843 -395.082700843 Force two-norm initial, final = 0.680828 2.74117e-12 Force max component initial, final = 0.59084 2.04461e-12 Final line search alpha, max atom move = 1 2.04461e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 85.82 Neigh | 0.039411 | 0.039411 | 0.039411 | 0.0 | 2.76 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 2.84 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.09 Other | | 0.1208 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23946 ave 23946 max 23946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23946 Ave neighs/atom = 206.431 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890217 -395.16865 -395.16865 -228.5167 60.280029 -146.25951 -599.57062 -395.16865 0 1890300 -395.17441 -395.17441 21.141686 31.217777 5.1728469 27.034435 -395.17441 0 1890400 -395.17446 -395.17446 0.0078159275 0.28640405 0.20529774 -0.46825401 -395.17446 0 1890500 -395.17446 -395.17446 -0.40999459 -0.29391407 -0.91765594 -0.018413749 -395.17446 0 1890600 -395.17446 -395.17446 -0.043634748 -0.39363294 -0.26115996 0.52388865 -395.17446 0 1890700 -395.17446 -395.17446 -0.26085529 -0.35642529 -0.13818463 -0.28795594 -395.17446 0 1890800 -395.17446 -395.17446 -0.0058426556 0.020469765 0.017276751 -0.055274483 -395.17446 0 1890900 -395.17446 -395.17446 0.11669084 0.082448697 0.056808492 0.21081535 -395.17446 0 1891000 -395.17446 -395.17446 0.036486745 0.072628533 -0.02815339 0.064985093 -395.17446 0 1891100 -395.17446 -395.17446 0.0026218556 0.0026321995 0.0028067237 0.0024266435 -395.17446 0 1891200 -395.17446 -395.17446 3.3998436e-05 0.00010256908 0.00015121471 -0.00015178849 -395.17446 0 1891300 -395.17446 -395.17446 5.8538789e-05 5.4208743e-05 5.2454607e-05 6.8953017e-05 -395.17446 0 1891400 -395.17446 -395.17446 1.7871888e-08 1.4473663e-08 3.5196914e-08 3.9450862e-09 -395.17446 0 1891460 -395.17446 -395.17446 -1.6075735e-09 6.9089958e-09 1.2312093e-09 -1.2962926e-08 -395.17446 0 Loop time of 1.38934 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16865342 -395.174464018 -395.174464018 Force two-norm initial, final = 0.772195 1.80521e-11 Force max component initial, final = 0.720366 1.55786e-11 Final line search alpha, max atom move = 1 1.55786e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 85.82 Neigh | 0.039961 | 0.039961 | 0.039961 | 0.0 | 2.88 Comm | 0.039446 | 0.039446 | 0.039446 | 0.0 | 2.84 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.09 Other | | 0.1161 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891460 -395.2629 -395.2629 -329.12029 -171.54729 -150.92473 -664.88885 -395.2629 0 1891500 -395.26877 -395.26877 -10.033384 8.6990635 -27.665287 -11.133927 -395.26877 0 1891600 -395.2691 -395.2691 -6.6044915 -6.1873574 -6.1724311 -7.4536858 -395.2691 0 1891700 -395.26911 -395.26911 -0.079329872 0.12002525 0.16586425 -0.52387912 -395.26911 0 1891800 -395.26911 -395.26911 0.072347236 0.57159865 -0.34551485 -0.0090420933 -395.26911 0 1891900 -395.26911 -395.26911 0.00058392083 0.0018054229 -0.00066267233 0.00060901189 -395.26911 0 1892000 -395.26911 -395.26911 -3.1364765e-06 1.6893347e-05 2.8810252e-06 -2.9183802e-05 -395.26911 0 1892100 -395.26911 -395.26911 -1.5767704e-07 -1.676885e-07 -1.747017e-07 -1.3064092e-07 -395.26911 0 1892124 -395.26911 -395.26911 4.0411478e-07 4.1473768e-07 3.9812565e-07 3.99481e-07 -395.26911 0 Loop time of 0.77107 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 = -395.26289935 -395.26910938 -395.26910938 Force two-norm initial, final = 0.8735 8.69591e-10 Force max component initial, final = 0.798558 4.97865e-10 Final line search alpha, max atom move = 1 4.97865e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64181 | 0.64181 | 0.64181 | 0.0 | 83.24 Neigh | 0.042583 | 0.042583 | 0.042583 | 0.0 | 5.52 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 3.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.08 Other | | 0.06271 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 80 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 : 1892124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892124 -395.35207 -395.35207 -351.47917 -355.08974 -112.57378 -586.77399 -395.35207 0 1892200 -395.35614 -395.35614 -16.319204 -24.242682 -19.321839 -5.3930915 -395.35614 0 1892300 -395.35624 -395.35624 -0.097687437 -0.082324787 -0.14213077 -0.068606751 -395.35624 0 1892400 -395.35624 -395.35624 0.20939708 0.11067702 0.13713646 0.38037777 -395.35624 0 1892500 -395.35624 -395.35624 0.03992748 -0.033461713 -0.067265257 0.22050941 -395.35624 0 1892600 -395.35624 -395.35624 -8.1754996e-05 0.0027597389 -0.0010779614 -0.0019270425 -395.35624 0 1892700 -395.35624 -395.35624 -3.1268826e-07 -5.48747e-07 -9.603504e-07 5.7103261e-07 -395.35624 0 1892800 -395.35624 -395.35624 5.0877503e-09 4.570723e-09 7.3402936e-09 3.3522343e-09 -395.35624 0 1892865 -395.35624 -395.35624 -1.6869823e-09 -1.9886416e-09 -6.8951453e-10 -2.3827907e-09 -395.35624 0 Loop time of 0.828338 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.352068588 -395.356236706 -395.356236706 Force two-norm initial, final = 0.856489 7.5437e-12 Force max component initial, final = 0.704441 2.86062e-12 Final line search alpha, max atom move = 1 2.86062e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69714 | 0.69714 | 0.69714 | 0.0 | 84.16 Neigh | 0.038428 | 0.038428 | 0.038428 | 0.0 | 4.64 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 2.92 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.09 Other | | 0.06763 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23984 ave 23984 max 23984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23984 Ave neighs/atom = 206.759 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892865 -395.42213 -395.42213 -357.55051 -476.00099 -88.152605 -508.49794 -395.42213 0 1892900 -395.42498 -395.42498 29.049891 23.674132 34.138029 29.337512 -395.42498 0 1893000 -395.42519 -395.42519 -3.4938684 -5.4633339 -5.3394553 0.32118383 -395.42519 0 1893100 -395.4252 -395.4252 1.2221501 2.4317569 0.58694894 0.64774445 -395.4252 0 1893200 -395.4252 -395.4252 0.31826971 0.84245966 0.27723161 -0.16488215 -395.4252 0 1893300 -395.4252 -395.4252 -0.041033119 -0.11095281 0.054742846 -0.066889389 -395.4252 0 1893400 -395.4252 -395.4252 -0.017947834 -0.090128721 -0.012537982 0.0488232 -395.4252 0 1893500 -395.4252 -395.4252 -0.011911199 -0.010797504 -0.010606419 -0.014329674 -395.4252 0 1893600 -395.4252 -395.4252 -0.0013729967 -0.023296905 0.020706438 -0.0015285234 -395.4252 0 1893700 -395.4252 -395.4252 -0.00070522865 -0.0007266133 -0.00073410253 -0.00065497012 -395.4252 0 1893800 -395.4252 -395.4252 -8.1623592e-07 -9.977332e-06 6.345103e-06 1.1835213e-06 -395.4252 0 1893842 -395.4252 -395.4252 -2.4564777e-07 -1.8345415e-07 -3.2501555e-07 -2.2847362e-07 -395.4252 0 Loop time of 1.11665 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422127384 -395.425195984 -395.425195984 Force two-norm initial, final = 0.858049 1.47695e-09 Force max component initial, final = 0.610222 3.89774e-10 Final line search alpha, max atom move = 1 3.89774e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95425 | 0.95425 | 0.95425 | 0.0 | 85.46 Neigh | 0.03621 | 0.03621 | 0.03621 | 0.0 | 3.24 Comm | 0.031777 | 0.031777 | 0.031777 | 0.0 | 2.85 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.09322 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23990 ave 23990 max 23990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23990 Ave neighs/atom = 206.81 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893842 -395.46893 -395.46893 -296.35528 -435.28981 -59.216097 -394.55993 -395.46893 0 1893900 -395.47076 -395.47076 -1.7683859 -7.2826437 3.5313713 -1.5538854 -395.47076 0 1894000 -395.47084 -395.47084 0.88623984 1.2398461 0.28531735 1.1335561 -395.47084 0 1894100 -395.47084 -395.47084 0.072815952 0.065577643 0.15196046 0.00090975572 -395.47084 0 1894200 -395.47084 -395.47084 0.010117935 0.0078370597 0.012744932 0.0097718145 -395.47084 0 1894300 -395.47084 -395.47084 -0.00035762495 -0.00027662969 -0.0011505956 0.00035435044 -395.47084 0 1894400 -395.47084 -395.47084 -1.7765259e-07 -4.3541225e-06 -2.0212472e-07 4.0232894e-06 -395.47084 0 1894500 -395.47084 -395.47084 -2.2813542e-09 -1.1623297e-08 -4.292422e-09 9.0716565e-09 -395.47084 0 1894600 -395.47084 -395.47084 -1.6016823e-08 -1.595079e-08 -2.6710014e-08 -5.3896663e-09 -395.47084 0 1894623 -395.47084 -395.47084 6.8219196e-09 2.7854666e-09 1.0725492e-08 6.9548e-09 -395.47084 0 Loop time of 0.849124 on 1 procs for 781 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468934286 -395.470837401 -395.470837401 Force two-norm initial, final = 0.718527 1.6044e-11 Force max component initial, final = 0.522151 1.28578e-11 Final line search alpha, max atom move = 1 1.28578e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73124 | 0.73124 | 0.73124 | 0.0 | 86.12 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 2.63 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 2.88 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.07013 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 1894623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894623 -395.49265 -395.49265 -166.13046 -270.59845 -9.8204094 -217.97253 -395.49265 0 1894700 -395.49323 -395.49323 -1.5602201 -3.0033103 0.24385136 -1.9212013 -395.49323 0 1894800 -395.49324 -395.49324 -2.3378197 -1.8768363 -2.7915821 -2.3450407 -395.49324 0 1894900 -395.49325 -395.49325 -0.85696541 -0.54477148 -0.96273196 -1.0633928 -395.49325 0 1895000 -395.49325 -395.49325 -2.0089205 -7.0154944 1.8624851 -0.87375218 -395.49325 0 1895100 -395.49325 -395.49325 -0.40395126 -0.8209198 -0.41498456 0.024050574 -395.49325 0 1895200 -395.49325 -395.49325 -0.32937455 0.064590506 -0.42524402 -0.62747013 -395.49325 0 1895300 -395.49325 -395.49325 -0.10120073 -0.11976753 0.0050722837 -0.18890695 -395.49325 0 1895400 -395.49325 -395.49325 -0.015270606 -0.014715746 -0.011872947 -0.019223125 -395.49325 0 1895500 -395.49325 -395.49325 -0.00064096056 -0.00073254455 -0.00055627288 -0.00063406424 -395.49325 0 1895600 -395.49325 -395.49325 -1.5788461e-05 -1.3765428e-05 -1.7902294e-05 -1.5697661e-05 -395.49325 0 1895700 -395.49325 -395.49325 -2.6518985e-08 -5.5204095e-08 1.260733e-08 -3.6960189e-08 -395.49325 0 1895795 -395.49325 -395.49325 -1.2814346e-09 7.6579944e-09 -3.2721043e-09 -8.2301938e-09 -395.49325 0 Loop time of 1.31729 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.492645578 -395.493251668 -395.493251668 Force two-norm initial, final = 0.421665 1.42552e-11 Force max component initial, final = 0.324476 9.86823e-12 Final line search alpha, max atom move = 1 9.86823e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 86.73 Neigh | 0.024715 | 0.024715 | 0.024715 | 0.0 | 1.88 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 2.78 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.09 Other | | 0.112 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895795 -395.49409 -395.49409 -5.9085198 -71.557162 59.23015 -5.398547 -395.49409 0 1895800 -395.49413 -395.49413 -25.846077 -52.429784 0.12773904 -25.236185 -395.49413 0 1895900 -395.49416 -395.49416 0.89810297 1.4511201 -0.85910604 2.1022949 -395.49416 0 1896000 -395.49416 -395.49416 0.045689147 0.055991747 0.36608065 -0.28500495 -395.49416 0 1896100 -395.49416 -395.49416 0.066326869 -0.029546487 0.086025841 0.14250125 -395.49416 0 1896200 -395.49416 -395.49416 -0.00080788057 -0.00067656463 -0.00071642066 -0.0010306564 -395.49416 0 1896300 -395.49416 -395.49416 5.2504017e-06 5.0931627e-06 4.9504705e-06 5.7075718e-06 -395.49416 0 1896400 -395.49416 -395.49416 1.1585781e-08 4.4301996e-08 -3.6973935e-09 -5.8472603e-09 -395.49416 0 1896427 -395.49416 -395.49416 1.2036688e-09 6.6034747e-09 -5.1987001e-09 2.2062317e-09 -395.49416 0 Loop time of 0.682776 on 1 procs for 632 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.494093033 -395.494159369 -395.494159369 Force two-norm initial, final = 0.113012 1.09629e-11 Force max component initial, final = 0.0857862 7.9174e-12 Final line search alpha, max atom move = 1 7.9174e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5987 | 0.5987 | 0.5987 | 0.0 | 87.69 Neigh | 0.0068169 | 0.0068169 | 0.0068169 | 0.0 | 1.00 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 2.77 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.08 Other | | 0.0576 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 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 : 1896427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896427 -395.49761 -395.49761 -30.102443 -13.894972 -36.500722 -39.911634 -395.49761 0 1896500 -395.49762 -395.49762 -0.60010169 -0.4679692 -0.85977434 -0.47256154 -395.49762 0 1896600 -395.49762 -395.49762 -0.097912721 0.01035404 -0.20183206 -0.10226014 -395.49762 0 1896700 -395.49762 -395.49762 -0.0081673742 -0.0072746002 -0.00898346 -0.0082440624 -395.49762 0 1896800 -395.49762 -395.49762 0.00020887749 -0.010367086 0.0060604827 0.0049332355 -395.49762 0 1896900 -395.49762 -395.49762 7.2957012e-07 -2.9475723e-05 2.9381776e-05 2.2826565e-06 -395.49762 0 1897000 -395.49762 -395.49762 2.0924777e-08 -8.8839391e-08 1.0880697e-07 4.280675e-08 -395.49762 0 1897072 -395.49762 -395.49762 -3.0469403e-08 -5.9437873e-08 -5.5990596e-08 2.4020261e-08 -395.49762 0 Loop time of 0.692209 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497605884 -395.497623064 -395.497623064 Force two-norm initial, final = 0.0678203 1.02255e-10 Force max component initial, final = 0.0478476 7.12527e-11 Final line search alpha, max atom move = 1 7.12527e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6022 | 0.6022 | 0.6022 | 0.0 | 87.00 Neigh | 0.0072322 | 0.0072322 | 0.0072322 | 0.0 | 1.04 Comm | 0.01982 | 0.01982 | 0.01982 | 0.0 | 2.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.09 Other | | 0.06215 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 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 : 1897072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897072 -395.47788 -395.47788 136.88318 99.471096 138.17628 173.00218 -395.47788 0 1897100 -395.47813 -395.47813 -7.1346901 9.6681467 -26.367798 -4.7044192 -395.47813 0 1897200 -395.47817 -395.47817 -0.010225039 -0.23108393 0.085756263 0.11465255 -395.47817 0 1897300 -395.47817 -395.47817 0.16833686 0.40800637 -0.11833961 0.21534382 -395.47817 0 1897400 -395.47817 -395.47817 0.026003822 0.044065317 0.0003496608 0.033596487 -395.47817 0 1897500 -395.47817 -395.47817 -0.0042985546 -0.010638021 -0.0039537863 0.0016961435 -395.47817 0 1897600 -395.47817 -395.47817 -2.5476241e-05 -2.3839106e-05 -2.3815305e-05 -2.8774311e-05 -395.47817 0 1897622 -395.47817 -395.47817 -1.5920479e-05 -1.6585805e-05 -1.1886023e-05 -1.9289609e-05 -395.47817 0 Loop time of 0.609323 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 = -395.477882092 -395.478172155 -395.478172155 Force two-norm initial, final = 0.294229 3.43329e-08 Force max component initial, final = 0.207394 2.31257e-08 Final line search alpha, max atom move = 1 2.31257e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52654 | 0.52654 | 0.52654 | 0.0 | 86.41 Neigh | 0.011231 | 0.011231 | 0.011231 | 0.0 | 1.84 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 2.91 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.08 Other | | 0.05316 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 22 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 : 1897622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897622 -395.43789 -395.43789 227.1787 179.92112 218.44687 283.16811 -395.43789 0 1897700 -395.43854 -395.43854 -3.708572 -5.4764708 -5.2798931 -0.3693521 -395.43854 0 1897800 -395.43857 -395.43857 -0.23801203 0.1321241 -0.67533306 -0.17082713 -395.43857 0 1897900 -395.43857 -395.43857 -0.22215829 -0.45076041 -0.14683812 -0.068876342 -395.43857 0 1898000 -395.43857 -395.43857 0.84516763 1.0540384 0.66070128 0.82076322 -395.43857 0 1898100 -395.43857 -395.43857 0.0091515846 -0.020689526 0.049749089 -0.001604809 -395.43857 0 1898200 -395.43857 -395.43857 3.8535125e-05 -6.7659902e-06 0.00014171088 -1.933951e-05 -395.43857 0 1898300 -395.43857 -395.43857 1.5631342e-06 2.2170968e-06 1.4379952e-06 1.0343106e-06 -395.43857 0 1898400 -395.43857 -395.43857 -1.1397302e-08 -1.2887048e-07 9.2086132e-08 2.5924451e-09 -395.43857 0 1898500 -395.43857 -395.43857 -1.330478e-08 -1.0867912e-08 -4.7616233e-09 -2.4284805e-08 -395.43857 0 1898570 -395.43857 -395.43857 -3.060961e-09 2.8221295e-09 -1.2480196e-09 -1.0756993e-08 -395.43857 0 Loop time of 1.03919 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.437892027 -395.43856934 -395.43856934 Force two-norm initial, final = 0.484815 1.37016e-11 Force max component initial, final = 0.339517 1.28991e-11 Final line search alpha, max atom move = 1 1.28991e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89657 | 0.89657 | 0.89657 | 0.0 | 86.28 Neigh | 0.022884 | 0.022884 | 0.022884 | 0.0 | 2.20 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 2.87 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.10 Other | | 0.08867 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 44 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 : 1898570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898570 -395.37943 -395.37943 284.97517 206.8852 281.18881 366.85149 -395.37943 0 1898600 -395.38059 -395.38059 -9.9266265 -4.4124798 -10.528947 -14.838453 -395.38059 0 1898700 -395.38068 -395.38068 0.75742111 -1.4830326 4.4753987 -0.72010278 -395.38068 0 1898800 -395.38069 -395.38069 -0.82636991 0.57831231 -2.3264819 -0.73094019 -395.38069 0 1898900 -395.38069 -395.38069 -0.37473492 -0.79562286 -0.38150698 0.052925088 -395.38069 0 1899000 -395.38069 -395.38069 0.082753401 0.073834897 0.089289026 0.085136281 -395.38069 0 1899100 -395.38069 -395.38069 0.0017135808 -0.0097772451 -0.00065125657 0.015569244 -395.38069 0 1899200 -395.38069 -395.38069 0.0036500661 0.002561891 0.002572498 0.0058158091 -395.38069 0 1899208 -395.38069 -395.38069 0.00096397092 0.0032333006 0.0012879563 -0.0016293442 -395.38069 0 Loop time of 0.675815 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.379432186 -395.380686052 -395.380686052 Force two-norm initial, final = 0.614527 5.4212e-06 Force max component initial, final = 0.439974 3.87907e-06 Final line search alpha, max atom move = 1 3.87907e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57385 | 0.57385 | 0.57385 | 0.0 | 84.91 Neigh | 0.025648 | 0.025648 | 0.025648 | 0.0 | 3.80 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.05577 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 1899208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899208 -395.31133 -395.31133 320.02799 222.18727 284.03532 453.86139 -395.31133 0 1899300 -395.31362 -395.31362 -3.1501679 -4.3237904 -1.131781 -3.9949322 -395.31362 0 1899400 -395.31368 -395.31368 -0.36784986 -0.91894945 0.75497908 -0.93957922 -395.31368 0 1899500 -395.31368 -395.31368 -0.0018743521 -0.0052380178 -0.011470184 0.011085145 -395.31368 0 1899600 -395.31368 -395.31368 -0.0021816366 -0.004926601 -0.0040230104 0.0024047016 -395.31368 0 1899700 -395.31368 -395.31368 -4.8569932e-06 0.00047134131 -8.363405e-05 -0.00040227824 -395.31368 0 1899769 -395.31368 -395.31368 -3.5155839e-05 -3.9287501e-05 -2.9894092e-05 -3.6285924e-05 -395.31368 0 Loop time of 0.670931 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.311325617 -395.313677249 -395.313677249 Force two-norm initial, final = 0.706824 7.3594e-08 Force max component initial, final = 0.544519 4.71527e-08 Final line search alpha, max atom move = 1 4.71527e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55069 | 0.55069 | 0.55069 | 0.0 | 82.08 Neigh | 0.044759 | 0.044759 | 0.044759 | 0.0 | 6.67 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 3.00 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.09 Other | | 0.05466 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 86 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 : 1899769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899769 -395.24733 -395.24733 271.3625 166.78835 245.05075 402.2484 -395.24733 0 1899800 -395.24912 -395.24912 1.5878688 2.4144283 -18.00207 20.351248 -395.24912 0 1899900 -395.2493 -395.2493 0.55493673 0.61810332 2.0776049 -1.030898 -395.2493 0 1900000 -395.24931 -395.24931 -0.57665156 -1.3849858 -0.038763124 -0.30620576 -395.24931 0 1900100 -395.24931 -395.24931 -0.24407538 -0.70076846 -0.12749352 0.096035832 -395.24931 0 1900200 -395.24931 -395.24931 -0.37668395 -0.42641872 -0.37605537 -0.32757776 -395.24931 0 1900300 -395.24931 -395.24931 -0.023610213 -0.09149283 0.089508622 -0.068846431 -395.24931 0 1900400 -395.24931 -395.24931 -0.017457895 -0.054194455 0.053394348 -0.051573577 -395.24931 0 1900500 -395.24931 -395.24931 0.0026075892 -0.070439441 0.24903538 -0.17077317 -395.24931 0 1900600 -395.24931 -395.24931 2.8695451e-05 -0.00084105662 0.00022386334 0.00070327963 -395.24931 0 1900700 -395.24931 -395.24931 -1.5613767e-05 -8.1770371e-06 -1.4230237e-05 -2.4434028e-05 -395.24931 0 1900800 -395.24931 -395.24931 3.5862396e-08 1.6908159e-07 -4.8308191e-07 4.2158751e-07 -395.24931 0 1900837 -395.24931 -395.24931 -1.277987e-07 -1.2236618e-07 -1.4888149e-07 -1.1214843e-07 -395.24931 0 Loop time of 1.22213 on 1 procs for 1068 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247329187 -395.249310491 -395.249310491 Force two-norm initial, final = 0.610371 2.69944e-10 Force max component initial, final = 0.482808 1.78759e-10 Final line search alpha, max atom move = 1 1.78759e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 85.17 Neigh | 0.043305 | 0.043305 | 0.043305 | 0.0 | 3.54 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 2.86 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.08 Other | | 0.1017 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 Neighbor list builds = 85 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 : 1900837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900837 -395.19146 -395.19146 172.17414 62.962274 185.01313 268.54702 -395.19146 0 1900900 -395.1923 -395.1923 3.047154 3.6241911 3.2340241 2.2832467 -395.1923 0 1901000 -395.19233 -395.19233 -1.9265482 -1.1948036 -1.9026871 -2.6821539 -395.19233 0 1901100 -395.19233 -395.19233 -0.48019597 -0.77383965 -0.20123217 -0.46551611 -395.19233 0 1901200 -395.19233 -395.19233 -0.44216536 -0.33087741 -0.55299901 -0.44261967 -395.19233 0 1901300 -395.19233 -395.19233 0.063191085 0.076003397 0.030282195 0.083287664 -395.19233 0 1901400 -395.19233 -395.19233 0.0025481854 5.5418419e-05 0.005624556 0.0019645817 -395.19233 0 1901500 -395.19233 -395.19233 0.014216739 -0.0052500853 0.019611718 0.028288583 -395.19233 0 1901600 -395.19233 -395.19233 -1.8650266e-06 1.4128829e-05 -1.6784592e-05 -2.9393171e-06 -395.19233 0 1901700 -395.19233 -395.19233 -6.8950987e-09 3.3680693e-09 -2.2960414e-08 -1.0929516e-09 -395.19233 0 1901800 -395.19233 -395.19233 -2.2067602e-09 -8.5841399e-10 -2.9759208e-09 -2.7859458e-09 -395.19233 0 1901811 -395.19233 -395.19233 -6.4423416e-10 -9.5956528e-10 -2.9300764e-10 -6.8012956e-10 -395.19233 0 Loop time of 1.08634 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.191458991 -395.192330215 -395.192330215 Force two-norm initial, final = 0.404848 1.82503e-12 Force max component initial, final = 0.322458 1.15255e-12 Final line search alpha, max atom move = 1 1.15255e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93977 | 0.93977 | 0.93977 | 0.0 | 86.51 Neigh | 0.026128 | 0.026128 | 0.026128 | 0.0 | 2.41 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 2.75 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.09 Other | | 0.08935 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 1901811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901811 -395.1475 -395.1475 99.980978 8.2162397 108.7015 183.02519 -395.1475 0 1901900 -395.14787 -395.14787 -2.9715324 1.8888376 7.5546703 -18.358105 -395.14787 0 1902000 -395.14788 -395.14788 -0.34886556 -0.64846477 -0.067576297 -0.33055561 -395.14788 0 1902100 -395.14788 -395.14788 0.11670763 0.18390548 0.1547283 0.011489114 -395.14788 0 1902200 -395.14788 -395.14788 -0.013231361 -0.0064551023 -0.027437551 -0.0058014301 -395.14788 0 1902300 -395.14788 -395.14788 0.0046193733 0.0072500079 0.00431133 0.0022967822 -395.14788 0 1902400 -395.14788 -395.14788 0.00013749259 -0.00010948567 -0.00018594221 0.00070790564 -395.14788 0 1902500 -395.14788 -395.14788 2.3014552e-06 2.9769922e-06 3.5945434e-07 3.567919e-06 -395.14788 0 1902600 -395.14788 -395.14788 2.1617927e-08 2.5031942e-08 2.7779045e-08 1.2042792e-08 -395.14788 0 1902700 -395.14788 -395.14788 -5.6410097e-09 -6.6316648e-09 -1.7269054e-09 -8.5644588e-09 -395.14788 0 1902767 -395.14788 -395.14788 1.7224072e-10 -9.300844e-11 6.3361858e-10 -2.3887966e-11 -395.14788 0 Loop time of 1.08341 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147502693 -395.147879897 -395.147879897 Force two-norm initial, final = 0.25913 3.16517e-12 Force max component initial, final = 0.219828 7.61129e-13 Final line search alpha, max atom move = 1 7.61129e-13 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93379 | 0.93379 | 0.93379 | 0.0 | 86.19 Neigh | 0.029182 | 0.029182 | 0.029182 | 0.0 | 2.69 Comm | 0.029952 | 0.029952 | 0.029952 | 0.0 | 2.76 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.08 Other | | 0.08935 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902767 -395.12062 -395.12062 39.065195 -18.505239 21.659333 114.04149 -395.12062 0 1902800 -395.12072 -395.12072 -1.6176962 -1.5081888 -1.810443 -1.5344568 -395.12072 0 1902900 -395.12073 -395.12073 -0.39831236 0.17380416 0.41276541 -1.7815067 -395.12073 0 1903000 -395.12073 -395.12073 0.012842159 0.04237075 0.10070951 -0.10455378 -395.12073 0 1903100 -395.12073 -395.12073 -0.057360505 -0.08732949 -0.062692762 -0.022059263 -395.12073 0 1903200 -395.12073 -395.12073 0.0033044498 0.0040685975 0.0038447457 0.0020000062 -395.12073 0 1903300 -395.12073 -395.12073 -0.00024352652 -0.00022081398 -0.0003807873 -0.00012897827 -395.12073 0 1903400 -395.12073 -395.12073 7.5598653e-06 2.0356427e-05 -9.2806565e-06 1.1603825e-05 -395.12073 0 1903500 -395.12073 -395.12073 2.7745627e-08 -7.3385225e-09 1.5338412e-08 7.5236991e-08 -395.12073 0 1903600 -395.12073 -395.12073 4.1515178e-09 7.3670684e-10 2.9462599e-09 8.7715868e-09 -395.12073 0 1903610 -395.12073 -395.12073 1.3551563e-07 1.3203855e-07 1.3913958e-07 1.3536877e-07 -395.12073 0 Loop time of 0.970264 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120620399 -395.120731919 -395.120731919 Force two-norm initial, final = 0.142361 2.85095e-10 Force max component initial, final = 0.136998 1.67165e-10 Final line search alpha, max atom move = 1 1.67165e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84297 | 0.84297 | 0.84297 | 0.0 | 86.88 Neigh | 0.01925 | 0.01925 | 0.01925 | 0.0 | 1.98 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 2.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.08 Other | | 0.08055 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 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 : 1903610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903610 -395.1128 -395.1128 -23.265163 -42.68972 -70.240973 43.135205 -395.1128 0 1903700 -395.11283 -395.11283 0.58224121 0.77121562 -0.23045195 1.20596 -395.11283 0 1903800 -395.11283 -395.11283 0.28452002 0.63785919 0.084279304 0.13142158 -395.11283 0 1903900 -395.11283 -395.11283 0.24906357 0.51178207 0.056776658 0.17863196 -395.11283 0 1904000 -395.11283 -395.11283 0.6630138 0.86111383 0.55883704 0.56909053 -395.11283 0 1904100 -395.11284 -395.11284 -0.0077417776 0.03146783 -0.029354033 -0.02533913 -395.11284 0 1904200 -395.11284 -395.11284 0.0072980219 -0.051663177 0.073167565 0.00038967772 -395.11284 0 1904300 -395.11284 -395.11284 -0.01361514 0.0017401034 -0.046524005 0.0039384819 -395.11284 0 1904400 -395.11284 -395.11284 3.6353948e-05 -0.00046758433 0.00059781602 -2.116985e-05 -395.11284 0 1904500 -395.11284 -395.11284 3.618484e-07 -5.1575491e-05 4.5268619e-05 7.3924173e-06 -395.11284 0 1904600 -395.11284 -395.11284 1.1215648e-06 5.9754715e-08 1.7233825e-06 1.5815572e-06 -395.11284 0 1904700 -395.11284 -395.11284 2.4437625e-08 2.8195e-08 2.4022055e-08 2.1095818e-08 -395.11284 0 1904748 -395.11284 -395.11284 1.2532445e-08 1.7212343e-08 3.6480953e-09 1.6736898e-08 -395.11284 0 Loop time of 1.26188 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1127983 -395.112835043 -395.112835043 Force two-norm initial, final = 0.112774 3.0816e-11 Force max component initial, final = 0.0843873 2.0679e-11 Final line search alpha, max atom move = 1 2.0679e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 88.58 Neigh | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.20 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 2.65 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.09 Other | | 0.1067 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23953 ave 23953 max 23953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23953 Ave neighs/atom = 206.491 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 : 1904748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904748 -395.12252 -395.12252 -95.941806 -86.406342 -158.70706 -42.712012 -395.12252 0 1904800 -395.12274 -395.12274 -10.683906 -15.21155 -14.987781 -1.8523866 -395.12274 0 1904900 -395.12275 -395.12275 -0.48377224 -1.7815345 0.82505338 -0.49483563 -395.12275 0 1905000 -395.12275 -395.12275 0.037907418 0.089939478 -0.083380624 0.1071634 -395.12275 0 1905100 -395.12275 -395.12275 0.022385029 0.14760203 0.053209451 -0.13365639 -395.12275 0 1905200 -395.12275 -395.12275 -0.019350606 -0.017939376 -0.019169701 -0.02094274 -395.12275 0 1905300 -395.12275 -395.12275 0.0018799271 -0.014944546 0.0036426409 0.016941687 -395.12275 0 1905380 -395.12275 -395.12275 -0.00022720155 -0.0078373383 -0.0025051925 0.0096609261 -395.12275 0 Loop time of 0.708938 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122521465 -395.1227474 -395.1227474 Force two-norm initial, final = 0.227068 1.54796e-05 Force max component initial, final = 0.190663 1.1604e-05 Final line search alpha, max atom move = 1 1.1604e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61712 | 0.61712 | 0.61712 | 0.0 | 87.05 Neigh | 0.01407 | 0.01407 | 0.01407 | 0.0 | 1.98 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 2.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.08 Other | | 0.0578 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23996 ave 23996 max 23996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23996 Ave neighs/atom = 206.862 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 : 1905380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905380 -395.14583 -395.14583 -183.46595 -163.14645 -232.61574 -154.63565 -395.14583 0 1905400 -395.14651 -395.14651 7.8643321 18.046473 25.592155 -20.045632 -395.14651 0 1905500 -395.14664 -395.14664 -1.5398844 -0.92904473 5.3484592 -9.0390675 -395.14664 0 1905600 -395.14665 -395.14665 0.43321137 -0.39143147 0.30121503 1.3898506 -395.14665 0 1905700 -395.14665 -395.14665 0.40158216 0.85532783 0.20307914 0.14633952 -395.14665 0 1905800 -395.14665 -395.14665 -0.069859821 -0.080725438 -0.13849396 0.0096399395 -395.14665 0 1905900 -395.14665 -395.14665 -0.050458758 -0.051724433 0.0011597151 -0.10081156 -395.14665 0 1906000 -395.14665 -395.14665 -0.095817613 -0.032451745 -0.21376687 -0.041234225 -395.14665 0 1906100 -395.14665 -395.14665 0.0015927769 -0.085240848 -0.077958928 0.16797811 -395.14665 0 1906200 -395.14665 -395.14665 1.94719e-05 2.8865125e-05 4.7628406e-05 -1.8077831e-05 -395.14665 0 1906241 -395.14665 -395.14665 -0.00011170685 -6.0002166e-05 -8.6507884e-05 -0.00018861049 -395.14665 0 Loop time of 1.0019 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145832168 -395.146649834 -395.146649834 Force two-norm initial, final = 0.395747 5.36921e-07 Force max component initial, final = 0.279407 2.26498e-07 Final line search alpha, max atom move = 1 2.26498e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86459 | 0.86459 | 0.86459 | 0.0 | 86.30 Neigh | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.65 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 2.74 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.0822 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 1906241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906241 -395.17913 -395.17913 -279.19707 -263.41569 -279.17643 -294.99909 -395.17913 0 1906300 -395.18105 -395.18105 -1.4738369 7.2186137 -11.242716 -0.39740889 -395.18105 0 1906400 -395.18114 -395.18114 -0.99631503 -3.1457236 -2.7686884 2.9254669 -395.18114 0 1906500 -395.18114 -395.18114 -0.55200104 -0.84941964 -0.50057407 -0.3060094 -395.18114 0 1906600 -395.18114 -395.18114 0.17174416 -0.084890055 0.17791448 0.42220805 -395.18114 0 1906700 -395.18114 -395.18114 -0.0028391326 0.0085678925 -0.011278437 -0.0058068534 -395.18114 0 1906800 -395.18114 -395.18114 -0.0019628837 -0.0020992147 -0.0019232768 -0.0018661594 -395.18114 0 1906900 -395.18114 -395.18114 -7.7261288e-07 3.0388644e-06 -3.1944642e-07 -5.0372566e-06 -395.18114 0 1907000 -395.18114 -395.18114 -3.8312154e-10 6.5419274e-09 1.3948265e-09 -9.0861185e-09 -395.18114 0 1907013 -395.18114 -395.18114 1.7323308e-07 1.7790973e-07 1.8216429e-07 1.5962523e-07 -395.18114 0 Loop time of 0.930674 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.179126164 -395.181138743 -395.181138743 Force two-norm initial, final = 0.592754 3.63331e-10 Force max component initial, final = 0.354226 2.1865e-10 Final line search alpha, max atom move = 1 2.1865e-10 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80081 | 0.80081 | 0.80081 | 0.0 | 86.05 Neigh | 0.02632 | 0.02632 | 0.02632 | 0.0 | 2.83 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 2.74 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.09 Other | | 0.07707 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 1907013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907013 -395.21855 -395.21855 -272.45863 -242.54547 -285.7651 -289.06532 -395.21855 0 1907100 -395.22005 -395.22005 -2.1388559 -3.00966 -2.6083228 -0.79858487 -395.22005 0 1907200 -395.22008 -395.22008 0.066720088 -0.20653726 0.77023458 -0.36353705 -395.22008 0 1907300 -395.22008 -395.22008 -0.12034091 -0.1972596 -0.054886322 -0.10887679 -395.22008 0 1907400 -395.22008 -395.22008 0.37249589 0.23750651 0.51212292 0.36785824 -395.22008 0 1907500 -395.22008 -395.22008 0.0025033868 0.0032869008 -0.0030601662 0.0072834257 -395.22008 0 1907600 -395.22008 -395.22008 0.00062955022 0.00056125175 0.00010410532 0.0012232936 -395.22008 0 1907700 -395.22008 -395.22008 7.4418137e-05 5.3481124e-05 0.00056976818 -0.0003999949 -395.22008 0 1907800 -395.22008 -395.22008 2.3057065e-08 2.1193461e-08 1.8130604e-08 2.984713e-08 -395.22008 0 1907900 -395.22008 -395.22008 2.3699975e-08 8.5572726e-09 3.29344e-08 2.9608253e-08 -395.22008 0 1908000 -395.22008 -395.22008 2.0538872e-10 -6.7226712e-09 5.7534116e-09 1.5854258e-09 -395.22008 0 1908050 -395.22008 -395.22008 4.0581224e-10 -1.5264208e-09 6.9218457e-10 2.051673e-09 -395.22008 0 Loop time of 1.18537 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218548522 -395.220076559 -395.220076559 Force two-norm initial, final = 0.578032 4.38335e-12 Force max component initial, final = 0.34694 2.46188e-12 Final line search alpha, max atom move = 1 2.46188e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 86.03 Neigh | 0.038189 | 0.038189 | 0.038189 | 0.0 | 3.22 Comm | 0.032446 | 0.032446 | 0.032446 | 0.0 | 2.74 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.0938 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908050 -395.25131 -395.25131 -186.51835 -143.862 -240.91135 -174.78171 -395.25131 0 1908100 -395.25179 -395.25179 8.2032036 12.308174 22.019378 -9.7179412 -395.25179 0 1908200 -395.25182 -395.25182 -0.60038571 -0.87033966 0.044603453 -0.97542093 -395.25182 0 1908300 -395.25182 -395.25182 -0.14493584 0.18913432 -0.33986126 -0.28408057 -395.25182 0 1908400 -395.25182 -395.25182 0.0082696921 0.014846544 0.019706805 -0.0097442724 -395.25182 0 1908500 -395.25182 -395.25182 -0.00032924453 -0.00031472997 -0.0003572588 -0.00031574481 -395.25182 0 1908600 -395.25182 -395.25182 -5.684356e-08 -7.2463456e-07 -2.6518251e-07 8.1928639e-07 -395.25182 0 1908700 -395.25182 -395.25182 -1.6686688e-07 -6.0967483e-08 -1.722177e-07 -2.6741544e-07 -395.25182 0 1908785 -395.25182 -395.25182 -1.9783474e-09 -1.1037004e-09 -4.3743479e-09 -4.5699374e-10 -395.25182 0 Loop time of 0.818611 on 1 procs for 735 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251308917 -395.251817622 -395.251817622 Force two-norm initial, final = 0.401304 6.10634e-12 Force max component initial, final = 0.289028 5.24752e-12 Final line search alpha, max atom move = 1 5.24752e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 87.15 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 2.24 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.69 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.06404 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 39 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 : 1908785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908785 -395.27066 -395.27066 -117.95229 -69.081564 -177.96412 -106.8112 -395.27066 0 1908800 -395.27081 -395.27081 -5.5819999 -17.406176 -11.828396 12.488573 -395.27081 0 1908900 -395.27085 -395.27085 1.1996737 1.9568117 0.59451647 1.0476929 -395.27085 0 1909000 -395.27085 -395.27085 0.092847776 -0.061655986 0.26755579 0.072643529 -395.27085 0 1909100 -395.27085 -395.27085 -0.17500022 0.029317329 -0.20945721 -0.34486079 -395.27085 0 1909200 -395.27085 -395.27085 0.001903623 -0.024902706 0.013523521 0.017090054 -395.27085 0 1909300 -395.27085 -395.27085 -0.015700135 -0.015245594 -0.017356408 -0.014498405 -395.27085 0 1909309 -395.27085 -395.27085 0.01476275 0.018049125 0.0082843732 0.017954752 -395.27085 0 Loop time of 0.616244 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 = -395.270660357 -395.270851246 -395.270851246 Force two-norm initial, final = 0.264794 3.63715e-05 Force max component initial, final = 0.213451 2.16439e-05 Final line search alpha, max atom move = 1 2.16439e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53484 | 0.53484 | 0.53484 | 0.0 | 86.79 Neigh | 0.014675 | 0.014675 | 0.014675 | 0.0 | 2.38 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.68 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.08 Other | | 0.04956 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1909309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909309 -395.27614 -395.27614 -38.244596 37.892469 -116.41247 -36.213782 -395.27614 0 1909400 -395.27618 -395.27618 -1.3627627 -0.57790722 -3.8528991 0.34251818 -395.27618 0 1909500 -395.27619 -395.27619 -0.40808783 -0.48542382 -0.71456975 -0.024269915 -395.27619 0 1909600 -395.27619 -395.27619 -0.66995347 -0.77690846 -1.0254627 -0.20748924 -395.27619 0 1909700 -395.27619 -395.27619 -0.027504932 -0.058326259 0.076858092 -0.10104663 -395.27619 0 1909800 -395.27619 -395.27619 -0.00080532583 0.0010403674 0.00081551083 -0.0042718557 -395.27619 0 1909900 -395.27619 -395.27619 -9.7132969e-05 -2.1477717e-05 -0.00012651077 -0.00014341041 -395.27619 0 1910000 -395.27619 -395.27619 2.2767252e-07 -3.5929824e-08 3.8696299e-08 6.8025109e-07 -395.27619 0 1910090 -395.27619 -395.27619 5.8434427e-09 6.8079541e-09 4.3060619e-09 6.416312e-09 -395.27619 0 Loop time of 0.885818 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276141586 -395.276186343 -395.276186343 Force two-norm initial, final = 0.153813 1.37996e-11 Force max component initial, final = 0.139602 8.16272e-12 Final line search alpha, max atom move = 1 8.16272e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78741 | 0.78741 | 0.78741 | 0.0 | 88.89 Neigh | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.11 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 2.61 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.0735 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24162 ave 24162 max 24162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24162 Ave neighs/atom = 208.293 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910090 -395.26689 -395.26689 77.188704 198.68683 -55.430141 88.309424 -395.26689 0 1910100 -395.26702 -395.26702 9.4249227 11.121383 -0.52540086 17.678786 -395.26702 0 1910200 -395.26707 -395.26707 -0.3556301 0.91626791 -2.3945813 0.41142309 -395.26707 0 1910300 -395.26707 -395.26707 -0.63526251 -0.51607609 -1.0671692 -0.3225423 -395.26707 0 1910400 -395.26707 -395.26707 -0.31046916 -0.38589156 -0.23411998 -0.31139595 -395.26707 0 1910500 -395.26707 -395.26707 -0.049707226 -0.029693882 -0.030131701 -0.089296095 -395.26707 0 1910600 -395.26707 -395.26707 -0.022512334 -0.020447927 -0.028340678 -0.018748397 -395.26707 0 1910700 -395.26707 -395.26707 -0.010829792 0.0020614784 -0.04789752 0.013346664 -395.26707 0 1910800 -395.26707 -395.26707 0.0051222249 -0.051319813 -0.023201728 0.089888217 -395.26707 0 1910900 -395.26707 -395.26707 0.00022015942 6.0132739e-05 0.00028605082 0.0003142947 -395.26707 0 1911000 -395.26707 -395.26707 2.652488e-06 1.9875001e-06 2.7904542e-06 3.1795096e-06 -395.26707 0 1911090 -395.26707 -395.26707 4.0966839e-08 2.5319261e-08 4.9518471e-08 4.8062784e-08 -395.26707 0 Loop time of 1.12974 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266889695 -395.267067365 -395.267067365 Force two-norm initial, final = 0.271099 8.92753e-11 Force max component initial, final = 0.238251 5.93966e-11 Final line search alpha, max atom move = 1 5.93966e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99905 | 0.99905 | 0.99905 | 0.0 | 88.43 Neigh | 0.0085173 | 0.0085173 | 0.0085173 | 0.0 | 0.75 Comm | 0.029442 | 0.029442 | 0.029442 | 0.0 | 2.61 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.09 Other | | 0.09151 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1911090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911090 -395.24043 -395.24043 209.32628 375.00372 -1.8244553 254.79958 -395.24043 0 1911100 -395.24116 -395.24116 8.9048869 9.730167 -10.890983 27.875477 -395.24116 0 1911200 -395.24143 -395.24143 -42.720928 -54.30836 -35.163205 -38.691218 -395.24143 0 1911300 -395.24144 -395.24144 0.030463978 0.03259128 -0.051365613 0.11016627 -395.24144 0 1911400 -395.24144 -395.24144 -0.0045783445 0.012517348 -0.021155948 -0.0050964334 -395.24144 0 1911500 -395.24144 -395.24144 0.0020147107 0.033729548 -0.032298485 0.0046130685 -395.24144 0 1911600 -395.24144 -395.24144 1.2904404e-05 0.00010706765 0.00012119433 -0.00018954876 -395.24144 0 1911700 -395.24144 -395.24144 1.9766623e-06 -4.5378299e-06 -3.7810366e-06 1.4248854e-05 -395.24144 0 1911800 -395.24144 -395.24144 3.9831463e-09 3.8308951e-07 -2.7075117e-07 -1.003889e-07 -395.24144 0 1911900 -395.24144 -395.24144 -1.8031591e-08 -1.7830779e-08 -4.3689423e-08 7.4254279e-09 -395.24144 0 1912000 -395.24144 -395.24144 -2.6370734e-10 -1.4297245e-09 -2.7367282e-09 3.3753306e-09 -395.24144 0 1912060 -395.24144 -395.24144 -6.8177959e-10 -5.9084684e-10 -6.2498422e-10 -8.2950771e-10 -395.24144 0 Loop time of 1.14166 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240433852 -395.241439761 -395.241439761 Force two-norm initial, final = 0.551005 1.94688e-12 Force max component initial, final = 0.44973 9.9493e-13 Final line search alpha, max atom move = 1 9.9493e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97905 | 0.97905 | 0.97905 | 0.0 | 85.76 Neigh | 0.039789 | 0.039789 | 0.039789 | 0.0 | 3.49 Comm | 0.030972 | 0.030972 | 0.030972 | 0.0 | 2.71 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.08 Other | | 0.09065 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1912060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912060 -395.19459 -395.19459 314.38046 501.55527 38.895113 402.691 -395.19459 0 1912100 -395.19675 -395.19675 -18.167173 -71.719073 6.7155314 10.502022 -395.19675 0 1912200 -395.19688 -395.19688 -0.42438581 1.2318405 -7.231476 4.726478 -395.19688 0 1912300 -395.19688 -395.19688 -0.13135639 -0.16929848 -0.12202886 -0.10274185 -395.19688 0 1912400 -395.19688 -395.19688 0.0012423266 0.0013723552 0.0014961048 0.00085851979 -395.19688 0 1912424 -395.19688 -395.19688 2.1850392e-05 -0.00018236093 -0.00042586244 0.00067377455 -395.19688 0 Loop time of 0.455475 on 1 procs for 364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194593883 -395.19688208 -395.19688208 Force two-norm initial, final = 0.785939 1.79618e-06 Force max component initial, final = 0.601673 8.08422e-07 Final line search alpha, max atom move = 1 8.08422e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37113 | 0.37113 | 0.37113 | 0.0 | 81.48 Neigh | 0.036245 | 0.036245 | 0.036245 | 0.0 | 7.96 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 2.92 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.08 Other | | 0.03432 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 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 : 1912424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912424 -395.1318 -395.1318 322.14736 430.90605 61.485471 474.05057 -395.1318 0 1912500 -395.13505 -395.13505 -6.6122553 21.490239 -32.404237 -8.9227677 -395.13505 0 1912600 -395.13511 -395.13511 0.39142272 0.48440786 1.2960741 -0.60621382 -395.13511 0 1912700 -395.13511 -395.13511 -0.095214589 -0.65138547 -0.26436852 0.63011022 -395.13511 0 1912800 -395.13511 -395.13511 -0.10501773 -0.078913234 -0.099130884 -0.13700906 -395.13511 0 1912900 -395.13511 -395.13511 0.0069709141 0.0072707075 0.0053344285 0.0083076064 -395.13511 0 1913000 -395.13511 -395.13511 -1.2295897e-06 8.1047447e-06 -1.6915062e-06 -1.0102008e-05 -395.13511 0 1913100 -395.13511 -395.13511 -3.2772344e-07 -3.9027808e-07 -4.0737312e-07 -1.8551912e-07 -395.13511 0 1913161 -395.13511 -395.13511 4.9958292e-07 2.0279519e-07 6.2685484e-07 6.6909872e-07 -395.13511 0 Loop time of 0.89985 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131797974 -395.135113144 -395.135113144 Force two-norm initial, final = 0.791252 1.13208e-09 Force max component initial, final = 0.568917 8.03109e-10 Final line search alpha, max atom move = 1 8.03109e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75883 | 0.75883 | 0.75883 | 0.0 | 84.33 Neigh | 0.043561 | 0.043561 | 0.043561 | 0.0 | 4.84 Comm | 0.025339 | 0.025339 | 0.025339 | 0.0 | 2.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.08 Other | | 0.07123 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24145 ave 24145 max 24145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24145 Ave neighs/atom = 208.147 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913161 -395.05968 -395.05968 296.55132 250.68371 97.823099 541.14714 -395.05968 0 1913200 -395.06464 -395.06464 -15.468132 -31.0706 4.0509491 -19.384745 -395.06464 0 1913300 -395.06504 -395.06504 2.2570334 2.963343 2.3385009 1.4692563 -395.06504 0 1913400 -395.06508 -395.06508 0.28503271 0.13112692 -0.032559879 0.7565311 -395.06508 0 1913500 -395.06508 -395.06508 0.018723624 -0.060513168 0.063529407 0.053154634 -395.06508 0 1913600 -395.06508 -395.06508 -0.0075503975 -0.0075623185 -0.007492573 -0.007596301 -395.06508 0 1913700 -395.06508 -395.06508 -2.7029017e-05 -0.00050829536 0.00026125994 0.00016594836 -395.06508 0 1913800 -395.06508 -395.06508 -1.1659075e-06 -1.4110851e-06 3.4625745e-06 -5.5492119e-06 -395.06508 0 1913900 -395.06508 -395.06508 -3.312753e-08 -3.3518522e-08 -5.8643847e-08 -7.2202208e-09 -395.06508 0 1914000 -395.06508 -395.06508 -2.7952949e-10 4.1002656e-09 7.0157621e-09 -1.1954616e-08 -395.06508 0 1914100 -395.06508 -395.06508 2.5754622e-09 3.1511844e-09 -3.0838133e-10 4.8835835e-09 -395.06508 0 1914198 -395.06508 -395.06508 1.2150328e-09 2.5074257e-09 1.7506621e-09 -6.1298928e-10 -395.06508 0 Loop time of 1.23209 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059679398 -395.065083099 -395.065083099 Force two-norm initial, final = 0.753376 3.82932e-12 Force max component initial, final = 0.64974 3.01212e-12 Final line search alpha, max atom move = 1 3.01212e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0527 | 1.0527 | 1.0527 | 0.0 | 85.44 Neigh | 0.045704 | 0.045704 | 0.045704 | 0.0 | 3.71 Comm | 0.033822 | 0.033822 | 0.033822 | 0.0 | 2.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.08 Other | | 0.09868 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 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 : 1914198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914198 -394.99238 -394.99238 249.08225 38.5341 141.81526 566.89738 -394.99238 0 1914200 -394.99267 -394.99267 -30.578061 19.234857 10.869658 -121.8387 -394.99267 0 1914300 -394.99915 -394.99915 18.074536 51.237118 -4.7290571 7.7155462 -394.99915 0 1914400 -394.99932 -394.99932 0.38007949 0.29265003 0.56157062 0.28601783 -394.99932 0 1914500 -394.99932 -394.99932 -0.077685828 -0.11482987 -0.32754055 0.20931294 -394.99932 0 1914600 -394.99932 -394.99932 -0.041282446 -0.21329264 -0.01206258 0.10150789 -394.99932 0 1914700 -394.99932 -394.99932 0.0028012969 0.00183018 0.012982085 -0.0064083742 -394.99932 0 1914800 -394.99932 -394.99932 0.0077957104 0.023277444 0.0099117717 -0.0098020845 -394.99932 0 1914900 -394.99932 -394.99932 0.00099297625 0.0010608882 0.0013167191 0.0006013215 -394.99932 0 1915000 -394.99932 -394.99932 4.0469164e-05 4.4990643e-06 5.3137276e-05 6.377115e-05 -394.99932 0 1915100 -394.99932 -394.99932 -3.3683342e-09 5.9115842e-09 -1.928764e-08 3.2710534e-09 -394.99932 0 1915200 -394.99932 -394.99932 -5.9914874e-09 -5.2397505e-09 -4.725518e-09 -8.0091936e-09 -394.99932 0 1915220 -394.99932 -394.99932 -8.2580509e-10 -1.2598513e-09 -1.7881286e-10 -1.0387512e-09 -394.99932 0 Loop time of 1.21199 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.992382872 -394.999323594 -394.999323594 Force two-norm initial, final = 0.737384 3.45855e-12 Force max component initial, final = 0.681033 1.51473e-12 Final line search alpha, max atom move = 1 1.51473e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0344 | 1.0344 | 1.0344 | 0.0 | 85.35 Neigh | 0.045952 | 0.045952 | 0.045952 | 0.0 | 3.79 Comm | 0.033516 | 0.033516 | 0.033516 | 0.0 | 2.77 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.08 Other | | 0.09691 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24096 ave 24096 max 24096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24096 Ave neighs/atom = 207.724 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915220 -394.93324 -394.93324 91.737235 -202.10272 116.64383 360.67059 -394.93324 0 1915300 -394.9365 -394.9365 -1.8321208 1.1815878 2.9726952 -9.6506453 -394.9365 0 1915400 -394.93656 -394.93656 -0.39198841 -1.3056125 0.58267129 -0.45302399 -394.93656 0 1915500 -394.93656 -394.93656 -0.39462331 -0.76507021 0.32604719 -0.74484692 -394.93656 0 1915600 -394.93656 -394.93656 0.78175187 0.69887545 0.4817528 1.1646274 -394.93656 0 1915700 -394.93656 -394.93656 0.19392819 0.24006995 0.10182886 0.23988575 -394.93656 0 1915800 -394.93656 -394.93656 0.16743497 0.063189277 0.27869281 0.16042283 -394.93656 0 1915900 -394.93656 -394.93656 0.22024252 0.43890707 0.16212327 0.059697215 -394.93656 0 1915977 -394.93656 -394.93656 0.063678121 0.090848598 0.050576118 0.049609648 -394.93656 0 Loop time of 0.894314 on 1 procs for 757 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933237208 -394.936564304 -394.936564304 Force two-norm initial, final = 0.541474 0.000142633 Force max component initial, final = 0.433524 0.000109275 Final line search alpha, max atom move = 1 0.000109275 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75279 | 0.75279 | 0.75279 | 0.0 | 84.18 Neigh | 0.045834 | 0.045834 | 0.045834 | 0.0 | 5.13 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 2.83 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.08 Other | | 0.06958 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24064 ave 24064 max 24064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24064 Ave neighs/atom = 207.448 Neighbor list builds = 92 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 : 1915977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915977 -394.87162 -394.87162 49.764381 -236.5031 97.272807 288.52344 -394.87162 0 1916000 -394.87391 -394.87391 8.2374097 17.253476 -28.37941 35.838164 -394.87391 0 1916100 -394.87412 -394.87412 -0.22277803 -0.35615241 -0.20675578 -0.10542589 -394.87412 0 1916200 -394.87412 -394.87412 0.037759814 0.030503411 0.035484119 0.047291912 -394.87412 0 1916300 -394.87412 -394.87412 -0.00032054885 -0.00046876343 -0.0010779384 0.00058505526 -394.87412 0 1916400 -394.87412 -394.87412 5.1812756e-09 -6.2569938e-08 4.6641331e-08 3.1472434e-08 -394.87412 0 1916473 -394.87412 -394.87412 -1.4899651e-09 1.5147673e-09 1.6617705e-09 -7.6464333e-09 -394.87412 0 Loop time of 0.598895 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871615892 -394.874124109 -394.874124109 Force two-norm initial, final = 0.485846 1.28202e-11 Force max component initial, final = 0.346886 9.19135e-12 Final line search alpha, max atom move = 1 9.19135e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50497 | 0.50497 | 0.50497 | 0.0 | 84.32 Neigh | 0.029179 | 0.029179 | 0.029179 | 0.0 | 4.87 Comm | 0.016927 | 0.016927 | 0.016927 | 0.0 | 2.83 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.09 Other | | 0.0472 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24040 ave 24040 max 24040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24040 Ave neighs/atom = 207.241 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 : 1916473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916473 -394.81371 -394.81371 93.041788 -127.1226 88.380618 317.86735 -394.81371 0 1916500 -394.81634 -394.81634 11.045892 19.411195 25.929414 -12.202935 -394.81634 0 1916600 -394.81654 -394.81654 -0.56310142 7.2522164 -1.7928341 -7.1486865 -394.81654 0 1916700 -394.81656 -394.81656 -0.091652571 0.60463868 -0.60259472 -0.27700167 -394.81656 0 1916800 -394.81656 -394.81656 0.39683923 0.46894971 1.1103625 -0.3887945 -394.81656 0 1916900 -394.81656 -394.81656 0.014931996 0.024062041 -0.011611147 0.032345096 -394.81656 0 1917000 -394.81656 -394.81656 0.00010032739 0.00012616224 0.00025496553 -8.0145609e-05 -394.81656 0 1917100 -394.81656 -394.81656 9.0191254e-06 -1.0733718e-05 -1.1127607e-07 3.790237e-05 -394.81656 0 1917178 -394.81656 -394.81656 -6.5791365e-07 -7.0831943e-07 -5.8054294e-07 -6.8487858e-07 -394.81656 0 Loop time of 0.851562 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.813705597 -394.816561032 -394.816561032 Force two-norm initial, final = 0.45266 1.39212e-09 Force max component initial, final = 0.382232 8.52184e-10 Final line search alpha, max atom move = 1 8.52184e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71596 | 0.71596 | 0.71596 | 0.0 | 84.08 Neigh | 0.043598 | 0.043598 | 0.043598 | 0.0 | 5.12 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.06714 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24015 ave 24015 max 24015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24015 Ave neighs/atom = 207.026 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917178 -394.76484 -394.76484 129.73397 -43.709198 80.781343 352.12978 -394.76484 0 1917200 -394.76768 -394.76768 17.256636 21.472863 25.334425 4.9626185 -394.76768 0 1917300 -394.76795 -394.76795 1.3147889 0.94476012 1.8035939 1.1960127 -394.76795 0 1917400 -394.76796 -394.76796 -0.025254596 -0.0037050791 0.37229833 -0.44435704 -394.76796 0 1917500 -394.76796 -394.76796 0.004096541 -0.0069144257 -0.0010579534 0.020262002 -394.76796 0 1917600 -394.76796 -394.76796 -3.5518555e-07 -6.8999212e-07 8.2623049e-07 -1.201795e-06 -394.76796 0 1917700 -394.76796 -394.76796 -6.2615438e-08 -4.671395e-07 8.0502081e-07 -5.2572762e-07 -394.76796 0 1917800 -394.76796 -394.76796 1.4254124e-08 1.5946569e-08 1.2496882e-08 1.4318921e-08 -394.76796 0 1917827 -394.76796 -394.76796 2.6866218e-09 2.8856168e-11 2.468128e-09 5.5628812e-09 -394.76796 0 Loop time of 0.772155 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.764843437 -394.767961777 -394.767961777 Force two-norm initial, final = 0.465939 8.04452e-12 Force max component initial, final = 0.423536 6.69069e-12 Final line search alpha, max atom move = 1 6.69069e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6608 | 0.6608 | 0.6608 | 0.0 | 85.58 Neigh | 0.027217 | 0.027217 | 0.027217 | 0.0 | 3.52 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 2.76 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06198 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24023 ave 24023 max 24023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24023 Ave neighs/atom = 207.095 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917827 -394.72705 -394.72705 151.3089 9.4877591 67.376414 377.06252 -394.72705 0 1917900 -394.73004 -394.73004 -6.2164433 -0.64056154 -10.525229 -7.4835393 -394.73004 0 1918000 -394.7301 -394.7301 1.8359972 -5.2684429 8.5963565 2.1800779 -394.7301 0 1918100 -394.7301 -394.7301 0.0014013887 0.016134454 0.0029651443 -0.014895432 -394.7301 0 1918200 -394.7301 -394.7301 -0.023633786 -0.024181963 -0.00084410279 -0.045875293 -394.7301 0 1918300 -394.7301 -394.7301 0.00085951308 -0.0012787161 0.0061144663 -0.002257211 -394.7301 0 1918400 -394.7301 -394.7301 0.0001368968 -5.5128793e-05 0.00026673682 0.00019908237 -394.7301 0 1918417 -394.7301 -394.7301 8.4205649e-07 -2.6044102e-06 -2.0900303e-05 2.6030883e-05 -394.7301 0 Loop time of 0.701089 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.727047112 -394.730099989 -394.730099989 Force two-norm initial, final = 0.486032 4.29059e-08 Force max component initial, final = 0.453663 3.13184e-08 Final line search alpha, max atom move = 1 3.13184e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57904 | 0.57904 | 0.57904 | 0.0 | 82.59 Neigh | 0.047074 | 0.047074 | 0.047074 | 0.0 | 6.71 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 2.93 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.05373 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918417 -394.70042 -394.70042 156.917 40.50672 45.879255 384.36503 -394.70042 0 1918500 -394.70299 -394.70299 10.157086 5.5256381 13.703392 11.242228 -394.70299 0 1918600 -394.70303 -394.70303 0.72905745 1.6979844 0.095410062 0.39377787 -394.70303 0 1918700 -394.70303 -394.70303 0.51169883 0.64564361 0.75983413 0.12961874 -394.70303 0 1918800 -394.70303 -394.70303 -0.040085316 -0.31561495 0.45614138 -0.26078238 -394.70303 0 1918900 -394.70303 -394.70303 0.026848753 -0.11232643 0.0047424518 0.18813024 -394.70303 0 1919000 -394.70303 -394.70303 0.018546585 0.018968494 0.062508032 -0.02583677 -394.70303 0 1919100 -394.70303 -394.70303 0.015469308 0.14572543 -0.13270424 0.033386743 -394.70303 0 1919200 -394.70303 -394.70303 -0.00016457648 0.00084233979 0.00037076412 -0.0017068334 -394.70303 0 1919300 -394.70303 -394.70303 9.8511015e-06 1.3042658e-05 1.6809391e-05 -2.9874437e-07 -394.70303 0 1919400 -394.70303 -394.70303 1.080281e-05 1.968769e-05 5.5963914e-06 7.1243474e-06 -394.70303 0 1919483 -394.70303 -394.70303 -2.223666e-07 -2.1455867e-07 -1.9609516e-07 -2.5644599e-07 -394.70303 0 Loop time of 1.27084 on 1 procs for 1066 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.700416541 -394.70303129 -394.70303129 Force two-norm initial, final = 0.488224 5.30288e-10 Force max component initial, final = 0.462603 3.08636e-10 Final line search alpha, max atom move = 1 3.08636e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 85.68 Neigh | 0.040699 | 0.040699 | 0.040699 | 0.0 | 3.20 Comm | 0.035451 | 0.035451 | 0.035451 | 0.0 | 2.79 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.08 Other | | 0.1045 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 82 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 : 1919483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919483 -394.68365 -394.68365 142.23074 49.750792 18.228716 358.71271 -394.68365 0 1919500 -394.68522 -394.68522 -38.60044 -50.755109 -119.75691 54.710696 -394.68522 0 1919600 -394.68552 -394.68552 9.9299647 12.522172 0.16587332 17.101849 -394.68552 0 1919700 -394.68552 -394.68552 -0.03986162 0.082095208 -0.37446244 0.17278238 -394.68552 0 1919800 -394.68552 -394.68552 -0.29290418 -0.25564629 -0.0951211 -0.52794515 -394.68552 0 1919900 -394.68552 -394.68552 0.0053073737 -0.04795268 0.022731179 0.041143621 -394.68552 0 1920000 -394.68552 -394.68552 -0.0057950948 -0.0049586086 -0.0060929281 -0.0063337478 -394.68552 0 1920062 -394.68552 -394.68552 -0.00069920744 0.00095884546 -0.0013871485 -0.0016693193 -394.68552 0 Loop time of 0.679531 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.683651226 -394.685523083 -394.685523083 Force two-norm initial, final = 0.450733 2.88336e-06 Force max component initial, final = 0.431871 2.00965e-06 Final line search alpha, max atom move = 1 2.00965e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57738 | 0.57738 | 0.57738 | 0.0 | 84.97 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 4.02 Comm | 0.01922 | 0.01922 | 0.01922 | 0.0 | 2.83 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.08 Other | | 0.05493 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 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 : 1920062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920062 -394.67433 -394.67433 99.390496 29.758359 -11.462971 279.8761 -394.67433 0 1920100 -394.67526 -394.67526 -23.799676 -13.991436 -23.120936 -34.286655 -394.67526 0 1920200 -394.67533 -394.67533 -4.1271528 -12.343834 -9.3938348 9.3562106 -394.67533 0 1920300 -394.67533 -394.67533 -0.027225051 -0.11612828 -0.018700903 0.05315403 -394.67533 0 1920400 -394.67533 -394.67533 -0.019253445 -0.023977596 -0.038788455 0.0050057157 -394.67533 0 1920500 -394.67533 -394.67533 -0.012267463 -0.00086062814 -0.0063355536 -0.029606207 -394.67533 0 1920600 -394.67533 -394.67533 -0.00011113893 -0.00014321443 -5.7664613e-05 -0.00013253774 -394.67533 0 1920700 -394.67533 -394.67533 -2.2241264e-06 5.0711135e-06 6.2538509e-06 -1.7997344e-05 -394.67533 0 1920800 -394.67533 -394.67533 -9.9549564e-08 -1.77683e-06 1.3802227e-06 9.7958641e-08 -394.67533 0 1920898 -394.67533 -394.67533 4.408437e-09 -6.3779712e-09 4.3612321e-09 1.524205e-08 -394.67533 0 Loop time of 0.983275 on 1 procs for 836 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674328975 -394.67533164 -394.67533164 Force two-norm initial, final = 0.348579 2.10164e-11 Force max component initial, final = 0.33705 1.83543e-11 Final line search alpha, max atom move = 1 1.83543e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83889 | 0.83889 | 0.83889 | 0.0 | 85.32 Neigh | 0.034708 | 0.034708 | 0.034708 | 0.0 | 3.53 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 2.81 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.08106 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 74 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 : 1920898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920898 -394.66973 -394.66973 46.00014 2.0767218 -34.109053 170.03275 -394.66973 0 1920900 -394.66976 -394.66976 -9.9225987 -3.8150189 -2.9469321 -23.005845 -394.66976 0 1921000 -394.67009 -394.67009 -3.0819282 1.3548092 -6.0978974 -4.5026963 -394.67009 0 1921100 -394.67009 -394.67009 0.71624101 0.47084066 0.85625966 0.82162272 -394.67009 0 1921200 -394.67009 -394.67009 0.66635003 0.59828349 0.52250806 0.87825856 -394.67009 0 1921300 -394.67009 -394.67009 0.14422961 0.15644917 0.10985786 0.16638181 -394.67009 0 1921400 -394.67009 -394.67009 -0.12061964 -0.10838229 -0.15928033 -0.094196307 -394.67009 0 1921500 -394.67009 -394.67009 -0.045690567 -0.032635268 -0.04674011 -0.057696322 -394.67009 0 1921600 -394.67009 -394.67009 -0.0021472765 -0.0019907241 -0.0026241333 -0.0018269721 -394.67009 0 1921700 -394.67009 -394.67009 -2.3449291e-05 -2.7777114e-05 -7.0004589e-06 -3.5570299e-05 -394.67009 0 1921800 -394.67009 -394.67009 4.9521583e-09 -8.3055902e-09 1.380608e-08 9.3559851e-09 -394.67009 0 1921836 -394.67009 -394.67009 -1.1676802e-09 -7.2551063e-10 -1.2036986e-09 -1.5738313e-09 -394.67009 0 Loop time of 1.08618 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669734989 -394.670088786 -394.670088786 Force two-norm initial, final = 0.21416 3.28254e-12 Force max component initial, final = 0.204807 1.89554e-12 Final line search alpha, max atom move = 1 1.89554e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94011 | 0.94011 | 0.94011 | 0.0 | 86.55 Neigh | 0.025042 | 0.025042 | 0.025042 | 0.0 | 2.31 Comm | 0.02973 | 0.02973 | 0.02973 | 0.0 | 2.74 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.09009 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24013 ave 24013 max 24013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24013 Ave neighs/atom = 207.009 Neighbor list builds = 48 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 : 1921836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921836 -394.66813 -394.66813 13.309214 10.634137 -38.455763 67.749269 -394.66813 0 1921900 -394.66819 -394.66819 0.83960808 0.78227067 0.81941914 0.91713443 -394.66819 0 1922000 -394.6682 -394.6682 -0.024315538 0.039291258 0.091460842 -0.20369872 -394.6682 0 1922100 -394.6682 -394.6682 0.10264138 0.066314592 0.11345018 0.12815936 -394.6682 0 1922200 -394.6682 -394.6682 -0.00015990842 0.028807829 -0.036974228 0.0076866736 -394.6682 0 1922300 -394.6682 -394.6682 1.6421859e-06 -8.0290581e-05 7.1433721e-05 1.3783418e-05 -394.6682 0 1922400 -394.6682 -394.6682 3.8345496e-08 1.0387441e-07 4.2715349e-08 -3.1553273e-08 -394.6682 0 1922462 -394.6682 -394.6682 -1.7632395e-08 -1.6951342e-08 -1.6354388e-08 -1.9591456e-08 -394.6682 0 Loop time of 0.712565 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668132224 -394.668195445 -394.668195445 Force two-norm initial, final = 0.0966947 4.14243e-11 Force max component initial, final = 0.0816122 2.35992e-11 Final line search alpha, max atom move = 1 2.35992e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62114 | 0.62114 | 0.62114 | 0.0 | 87.17 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.61 Comm | 0.019396 | 0.019396 | 0.019396 | 0.0 | 2.72 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05979 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922462 -394.66901 -394.66901 -5.344489 43.094401 -31.190717 -27.937151 -394.66901 0 1922500 -394.66903 -394.66903 -0.36533549 -0.51960674 -0.41480131 -0.16159842 -394.66903 0 1922600 -394.66903 -394.66903 -1.4204945 -0.53567854 -2.5683385 -1.1574666 -394.66903 0 1922700 -394.66903 -394.66903 -0.19491351 0.36185056 0.030227404 -0.97681849 -394.66903 0 1922800 -394.66903 -394.66903 0.015763616 -0.074998211 0.29068386 -0.1683948 -394.66903 0 1922900 -394.66903 -394.66903 0.017875633 0.084772312 0.012253096 -0.043398508 -394.66903 0 1923000 -394.66903 -394.66903 -0.009389284 -0.159081 0.020804336 0.11010881 -394.66903 0 1923100 -394.66903 -394.66903 -0.0004817177 0.0036322471 0.0037346889 -0.0088120891 -394.66903 0 1923200 -394.66903 -394.66903 0.010249962 0.013258509 0.0079749113 0.0095164667 -394.66903 0 1923242 -394.66903 -394.66903 -0.0042812227 -0.0021764903 -0.0035538854 -0.0071132925 -394.66903 0 Loop time of 0.863374 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669006777 -394.669028101 -394.669028101 Force two-norm initial, final = 0.0730856 1.00047e-05 Force max component initial, final = 0.0519139 8.56924e-06 Final line search alpha, max atom move = 1 8.56924e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76451 | 0.76451 | 0.76451 | 0.0 | 88.55 Neigh | 0.001725 | 0.001725 | 0.001725 | 0.0 | 0.20 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.67 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07311 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 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 : 1923242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923242 -394.67294 -394.67294 -30.764058 63.937242 -27.227463 -129.00195 -394.67294 0 1923300 -394.67314 -394.67314 6.3056851 4.1089167 7.0015595 7.806579 -394.67314 0 1923400 -394.67315 -394.67315 -0.39082774 -0.70102493 -0.26365692 -0.20780138 -394.67315 0 1923500 -394.67315 -394.67315 -0.10364381 -0.091119712 -0.066084714 -0.15372699 -394.67315 0 1923600 -394.67315 -394.67315 -0.0063141838 -0.038836588 0.0096808319 0.010213205 -394.67315 0 1923700 -394.67315 -394.67315 -0.0014552061 0.040901746 -0.00053925806 -0.044728106 -394.67315 0 1923800 -394.67315 -394.67315 -0.063440982 0.00079355379 -0.067686022 -0.12343048 -394.67315 0 1923900 -394.67315 -394.67315 -0.014591415 -0.01192892 -0.019464834 -0.012380491 -394.67315 0 1924000 -394.67315 -394.67315 -0.0065195653 -0.0057717431 -0.0065084882 -0.0072784647 -394.67315 0 1924100 -394.67315 -394.67315 1.4311597e-06 5.0887887e-07 1.330911e-06 2.4536892e-06 -394.67315 0 1924200 -394.67315 -394.67315 2.1926686e-09 2.172022e-08 8.2990507e-10 -1.5972119e-08 -394.67315 0 1924300 -394.67315 -394.67315 -2.2017632e-09 -1.8295283e-09 -1.3877554e-09 -3.3880057e-09 -394.67315 0 1924310 -394.67315 -394.67315 -2.3826459e-09 -1.3998813e-09 -3.2209745e-09 -2.5270818e-09 -394.67315 0 Loop time of 1.20565 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672943133 -394.673151147 -394.673151147 Force two-norm initial, final = 0.17968 5.61885e-12 Force max component initial, final = 0.155401 3.88e-12 Final line search alpha, max atom move = 1 3.88e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 87.62 Neigh | 0.012752 | 0.012752 | 0.012752 | 0.0 | 1.06 Comm | 0.033093 | 0.033093 | 0.033093 | 0.0 | 2.74 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.09 Other | | 0.102 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24070 ave 24070 max 24070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24070 Ave neighs/atom = 207.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924310 -394.6815 -394.6815 -80.503591 42.758576 -39.335527 -244.93382 -394.6815 0 1924400 -394.68224 -394.68224 -2.3890477 -8.0646305 -0.028309551 0.92579695 -394.68224 0 1924500 -394.68224 -394.68224 -0.76907609 -1.1063801 0.059371245 -1.2602194 -394.68224 0 1924600 -394.68225 -394.68225 -0.8488687 -0.33569553 -1.0530631 -1.1578475 -394.68225 0 1924700 -394.68225 -394.68225 -0.010956054 -0.078821786 -0.015337391 0.061291016 -394.68225 0 1924800 -394.68225 -394.68225 -0.0043829834 -0.0076871787 -0.0031876281 -0.0022741434 -394.68225 0 1924900 -394.68225 -394.68225 -8.7332779e-05 -0.00016818323 0.00053515984 -0.00062897496 -394.68225 0 1925000 -394.68225 -394.68225 4.0024026e-06 4.4365089e-06 3.5874058e-06 3.983293e-06 -394.68225 0 1925100 -394.68225 -394.68225 1.0590777e-07 8.4257789e-08 1.2320298e-07 1.1026254e-07 -394.68225 0 1925159 -394.68225 -394.68225 -1.9586436e-09 -2.1397421e-09 -2.6549038e-09 -1.0812849e-09 -394.68225 0 Loop time of 0.973187 on 1 procs for 849 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681499885 -394.682245698 -394.682245698 Force two-norm initial, final = 0.309674 4.76414e-12 Force max component initial, final = 0.295038 3.19751e-12 Final line search alpha, max atom move = 1 3.19751e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82471 | 0.82471 | 0.82471 | 0.0 | 84.74 Neigh | 0.040899 | 0.040899 | 0.040899 | 0.0 | 4.20 Comm | 0.027634 | 0.027634 | 0.027634 | 0.0 | 2.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.08 Other | | 0.07895 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 82 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 : 1925159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925159 -394.69741 -394.69741 -145.57086 -2.4363522 -63.918547 -370.35768 -394.69741 0 1925200 -394.69906 -394.69906 -14.30756 -21.399527 -30.905792 9.3826396 -394.69906 0 1925300 -394.69917 -394.69917 -1.247461 2.2256973 -9.6742504 3.70617 -394.69917 0 1925400 -394.69918 -394.69918 -0.26756972 -0.36539912 -0.34379427 -0.093515767 -394.69918 0 1925500 -394.69918 -394.69918 -0.12348354 -0.065488865 -0.21723999 -0.087721769 -394.69918 0 1925600 -394.69918 -394.69918 0.3030082 0.24821154 0.29781991 0.36299314 -394.69918 0 1925700 -394.69918 -394.69918 0.0028240889 -0.026666302 -0.018106307 0.053244876 -394.69918 0 1925800 -394.69918 -394.69918 0.033769664 0.027559683 0.052526972 0.021222337 -394.69918 0 1925843 -394.69918 -394.69918 -0.00021914224 0.00063444498 -0.0031543758 0.0018625041 -394.69918 0 Loop time of 0.789552 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697405843 -394.699179248 -394.699179248 Force two-norm initial, final = 0.462594 7.85186e-06 Force max component initial, final = 0.446047 3.79786e-06 Final line search alpha, max atom move = 1 3.79786e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65717 | 0.65717 | 0.65717 | 0.0 | 83.23 Neigh | 0.045664 | 0.045664 | 0.045664 | 0.0 | 5.78 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.91 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.08 Other | | 0.06295 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24078 ave 24078 max 24078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24078 Ave neighs/atom = 207.569 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925843 -394.72484 -394.72484 -203.209 -39.394499 -88.954807 -481.2777 -394.72484 0 1925900 -394.72783 -394.72783 -11.779592 -20.445571 -0.94030485 -13.952899 -394.72783 0 1926000 -394.72796 -394.72796 6.9685577 8.5562632 12.175684 0.17372627 -394.72796 0 1926100 -394.72796 -394.72796 -0.071963084 -0.25398308 -0.41146344 0.44955726 -394.72796 0 1926200 -394.72796 -394.72796 -0.33812423 -0.65791631 -0.21867142 -0.13778498 -394.72796 0 1926300 -394.72796 -394.72796 -0.0086616238 -0.008833206 -0.00087732807 -0.016274337 -394.72796 0 1926400 -394.72796 -394.72796 -0.0065996354 -0.0041891982 -0.0073896666 -0.0082200414 -394.72796 0 1926500 -394.72796 -394.72796 -0.0020436964 -0.0034075505 0.0042065781 -0.0069301169 -394.72796 0 1926600 -394.72796 -394.72796 -8.626085e-07 -5.5114573e-06 3.0378447e-06 -1.1421287e-07 -394.72796 0 1926700 -394.72796 -394.72796 -5.1019916e-10 -4.1042386e-09 6.5132477e-10 1.9223164e-09 -394.72796 0 1926800 -394.72796 -394.72796 -9.2706666e-10 4.3581086e-09 -6.1923042e-09 -9.4700443e-10 -394.72796 0 1926899 -394.72796 -394.72796 9.5415039e-10 4.8459122e-09 1.8636651e-09 -3.8471262e-09 -394.72796 0 Loop time of 1.20276 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724844819 -394.727959532 -394.727959532 Force two-norm initial, final = 0.604773 7.86576e-12 Force max component initial, final = 0.579465 5.83188e-12 Final line search alpha, max atom move = 1 5.83188e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 85.63 Neigh | 0.037173 | 0.037173 | 0.037173 | 0.0 | 3.09 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 2.82 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.08 Other | | 0.1005 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926899 -394.76792 -394.76792 -235.1509 -50.54913 -104.71735 -550.18621 -394.76792 0 1926900 -394.76805 -394.76805 117.12554 223.21144 193.05818 -64.89299 -394.76805 0 1927000 -394.77211 -394.77211 3.9719488 8.6954903 -1.832951 5.0533071 -394.77211 0 1927100 -394.77212 -394.77212 1.1007987 1.1009138 1.1005132 1.1009692 -394.77212 0 1927200 -394.77212 -394.77212 -0.2913559 -0.1206658 -0.45402935 -0.29937255 -394.77212 0 1927300 -394.77212 -394.77212 0.013970265 -0.14419946 0.074341804 0.11176845 -394.77212 0 1927400 -394.77212 -394.77212 -0.00013735549 -0.00079036506 0.00032656537 5.1733218e-05 -394.77212 0 1927500 -394.77212 -394.77212 -2.6871032e-06 -1.3497938e-05 -1.3943314e-05 1.9379942e-05 -394.77212 0 1927600 -394.77212 -394.77212 -9.4099824e-08 -1.0429551e-06 1.1347872e-06 -3.7413158e-07 -394.77212 0 1927700 -394.77212 -394.77212 5.0652305e-09 3.2179929e-09 -1.1305275e-08 2.3282973e-08 -394.77212 0 1927707 -394.77212 -394.77212 -8.27771e-11 -9.2697533e-10 -1.8617701e-10 8.6482103e-10 -394.77212 0 Loop time of 0.936467 on 1 procs for 808 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.767915236 -394.772124282 -394.772124282 Force two-norm initial, final = 0.694123 3.20622e-12 Force max component initial, final = 0.662161 1.11508e-12 Final line search alpha, max atom move = 1 1.11508e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78495 | 0.78495 | 0.78495 | 0.0 | 83.82 Neigh | 0.046704 | 0.046704 | 0.046704 | 0.0 | 4.99 Comm | 0.027698 | 0.027698 | 0.027698 | 0.0 | 2.96 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.07612 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24090 ave 24090 max 24090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24090 Ave neighs/atom = 207.672 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927707 -394.8283 -394.8283 -236.18447 -27.571051 -109.72014 -571.26222 -394.8283 0 1927800 -394.83289 -394.83289 -5.3225467 -11.250581 -16.274552 11.557493 -394.83289 0 1927900 -394.83292 -394.83292 0.2211206 0.25362516 -0.061447152 0.4711838 -394.83292 0 1928000 -394.83292 -394.83292 0.41870543 0.083339064 0.22061738 0.95215986 -394.83292 0 1928100 -394.83292 -394.83292 -0.036764432 -0.25575282 0.12249453 0.022964995 -394.83292 0 1928200 -394.83292 -394.83292 -0.034341929 0.13433876 -0.24127918 0.0039146357 -394.83292 0 1928300 -394.83292 -394.83292 0.090521482 0.053295426 0.035540918 0.1827281 -394.83292 0 1928400 -394.83292 -394.83292 -0.025352339 -0.01230081 -0.17067612 0.10691991 -394.83292 0 1928500 -394.83292 -394.83292 0.013463418 0.02350753 -0.00099744456 0.017880168 -394.83292 0 1928600 -394.83292 -394.83292 -0.00021689144 0.00024576436 -0.00079984146 -9.6597213e-05 -394.83292 0 1928700 -394.83292 -394.83292 -5.1220604e-08 -2.86952e-07 3.9389794e-07 -2.6060776e-07 -394.83292 0 1928800 -394.83292 -394.83292 7.9647877e-09 2.8111577e-08 -1.167419e-08 7.4569764e-09 -394.83292 0 1928900 -394.83292 -394.83292 -2.8200661e-09 -1.0646662e-10 -9.1790978e-10 -7.435822e-09 -394.83292 0 1928912 -394.83292 -394.83292 6.2978328e-09 6.0300279e-09 5.0755691e-09 7.7879015e-09 -394.83292 0 Loop time of 1.38628 on 1 procs for 1205 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.828301738 -394.832921839 -394.832921839 Force two-norm initial, final = 0.721015 1.33962e-11 Force max component initial, final = 0.687213 9.36947e-12 Final line search alpha, max atom move = 1 9.36947e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1871 | 1.1871 | 1.1871 | 0.0 | 85.63 Neigh | 0.041264 | 0.041264 | 0.041264 | 0.0 | 2.98 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 2.84 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1171 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24102 ave 24102 max 24102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24102 Ave neighs/atom = 207.776 Neighbor list builds = 76 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 : 1928912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928912 -394.90421 -394.90421 -208.33363 35.375985 -107.98741 -552.38945 -394.90421 0 1929000 -394.9085 -394.9085 5.9156246 -6.8188145 24.483705 0.08198347 -394.9085 0 1929100 -394.90855 -394.90855 0.16436411 -1.9743614 2.3773377 0.090116065 -394.90855 0 1929200 -394.90855 -394.90855 -0.1544114 -0.11571744 -0.27815766 -0.069359089 -394.90855 0 1929277 -394.90855 -394.90855 0.0087101718 -0.056737807 -0.038994984 0.12186331 -394.90855 0 Loop time of 0.449473 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.904209628 -394.908549395 -394.908549395 Force two-norm initial, final = 0.700109 0.000173849 Force max component initial, final = 0.664221 0.000146556 Final line search alpha, max atom move = 1 0.000146556 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35514 | 0.35514 | 0.35514 | 0.0 | 79.01 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 9.91 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 3.14 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.08 Other | | 0.03524 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24124 ave 24124 max 24124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24124 Ave neighs/atom = 207.966 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929277 -394.99044 -394.99044 -156.49404 144.95457 -107.05673 -507.37996 -394.99044 0 1929300 -394.99379 -394.99379 74.294467 36.416595 139.48766 46.979149 -394.99379 0 1929400 -394.99415 -394.99415 -0.24200028 -0.59217916 0.10267396 -0.23649565 -394.99415 0 1929500 -394.99415 -394.99415 -0.070529541 -0.83349887 1.5361656 -0.91425531 -394.99415 0 1929600 -394.99415 -394.99415 -0.34372897 -0.36930532 -0.37619412 -0.28568748 -394.99415 0 1929700 -394.99415 -394.99415 0.14241049 0.34169792 -0.337851 0.42338456 -394.99415 0 1929800 -394.99415 -394.99415 0.011265355 -0.034863094 0.023392615 0.045266544 -394.99415 0 1929900 -394.99415 -394.99415 0.017877749 -0.0076544598 0.028256659 0.033031047 -394.99415 0 1930000 -394.99415 -394.99415 4.0238915e-05 9.4216813e-06 -0.00032118409 0.00043247916 -394.99415 0 1930100 -394.99415 -394.99415 3.1023591e-07 2.6021543e-07 -1.691943e-06 2.3624353e-06 -394.99415 0 1930200 -394.99415 -394.99415 3.5620475e-07 4.4339712e-07 3.8958441e-07 2.356327e-07 -394.99415 0 1930300 -394.99415 -394.99415 -6.119616e-10 8.2591193e-09 -2.0625163e-08 1.0530159e-08 -394.99415 0 1930400 -394.99415 -394.99415 2.1791663e-09 1.8110065e-09 3.9739297e-09 7.5256269e-10 -394.99415 0 1930458 -394.99415 -394.99415 1.0686916e-10 -8.5442506e-11 -6.7327295e-11 4.7337729e-10 -394.99415 0 Loop time of 1.30392 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990444737 -394.994149151 -394.994149151 Force two-norm initial, final = 0.668231 1.30724e-12 Force max component initial, final = 0.609882 5.69151e-13 Final line search alpha, max atom move = 1 5.69151e-13 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 86.17 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 2.50 Comm | 0.03685 | 0.03685 | 0.03685 | 0.0 | 2.83 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.08 Other | | 0.1096 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24112 ave 24112 max 24112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24112 Ave neighs/atom = 207.862 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930458 -395.07961 -395.07961 -129.67867 217.9068 -117.52227 -489.42055 -395.07961 0 1930500 -395.08314 -395.08314 -36.238489 -56.35993 -19.306148 -33.049388 -395.08314 0 1930600 -395.08326 -395.08326 -1.6631922 -3.7881187 0.70901658 -1.9104744 -395.08326 0 1930700 -395.08326 -395.08326 0.80601098 1.1629898 1.0708046 0.18423855 -395.08326 0 1930800 -395.08326 -395.08326 0.032700846 0.01930522 0.10838586 -0.029588541 -395.08326 0 1930900 -395.08326 -395.08326 0.033383988 0.04436172 0.0083829487 0.047407296 -395.08326 0 1931000 -395.08326 -395.08326 0.0012365757 -5.0607167e-05 0.0034224113 0.00033792294 -395.08326 0 1931100 -395.08326 -395.08326 2.7933692e-06 3.9854241e-05 -1.1661796e-05 -1.9812337e-05 -395.08326 0 1931200 -395.08326 -395.08326 1.1864001e-07 -2.3500338e-06 -3.7908901e-06 6.4968439e-06 -395.08326 0 1931289 -395.08326 -395.08326 2.3271637e-10 -6.5409953e-11 2.4538559e-10 5.1817347e-10 -395.08326 0 Loop time of 0.922062 on 1 procs for 831 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07961199 -395.083261855 -395.083261855 Force two-norm initial, final = 0.679254 3.35374e-12 Force max component initial, final = 0.588148 9.03295e-13 Final line search alpha, max atom move = 1 9.03295e-13 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78403 | 0.78403 | 0.78403 | 0.0 | 85.03 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 3.67 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 2.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.09 Other | | 0.07666 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 66 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 : 1931289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931289 -395.16919 -395.16919 -232.59501 57.843171 -150.80124 -604.82695 -395.16919 0 1931300 -395.17346 -395.17346 79.599283 -135.48827 226.01853 148.26759 -395.17346 0 1931400 -395.17519 -395.17519 -3.6069849 -6.9762274 -8.7598378 4.9151104 -395.17519 0 1931500 -395.17523 -395.17523 -1.3419801 -1.2479687 -1.4812477 -1.296724 -395.17523 0 1931600 -395.17523 -395.17523 -1.086791 -0.4618923 -1.0156939 -1.7827867 -395.17523 0 1931700 -395.17523 -395.17523 0.53481287 0.56063473 0.55834376 0.48546014 -395.17523 0 1931800 -395.17523 -395.17523 -0.00089015436 -0.00066234013 -0.00086059483 -0.0011475281 -395.17523 0 1931900 -395.17523 -395.17523 0.00013571633 9.3289079e-05 0.00011338866 0.00020047125 -395.17523 0 1932000 -395.17523 -395.17523 5.1236827e-09 -8.0199709e-08 -1.8048924e-07 2.7606e-07 -395.17523 0 1932100 -395.17523 -395.17523 -1.6767137e-10 7.4500584e-11 -1.6365838e-09 1.0590691e-09 -395.17523 0 1932192 -395.17523 -395.17523 1.0121943e-09 9.8099303e-10 5.8725815e-10 1.4683318e-09 -395.17523 0 Loop time of 1.01933 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169189679 -395.175231916 -395.175231916 Force two-norm initial, final = 0.779628 2.51031e-12 Force max component initial, final = 0.726686 1.76462e-12 Final line search alpha, max atom move = 1 1.76462e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84937 | 0.84937 | 0.84937 | 0.0 | 83.33 Neigh | 0.054604 | 0.054604 | 0.054604 | 0.0 | 5.36 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 3.02 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.08348 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23940 ave 23940 max 23940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23940 Ave neighs/atom = 206.379 Neighbor list builds = 117 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 : 1932192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932192 -395.2646 -395.2646 -338.12425 -176.27548 -156.81939 -681.27788 -395.2646 0 1932200 -395.26937 -395.26937 -10.311284 58.327484 -7.3167704 -81.944566 -395.26937 0 1932300 -395.27108 -395.27108 2.8549115 2.5025338 8.9435149 -2.8813141 -395.27108 0 1932400 -395.2711 -395.2711 -2.1328092 -1.6390409 -2.4668541 -2.2925325 -395.2711 0 1932500 -395.2711 -395.2711 0.0075718375 0.017418125 0.0012015886 0.0040957985 -395.2711 0 1932600 -395.2711 -395.2711 -0.00046610699 -0.00018797571 -0.00014916923 -0.001061176 -395.2711 0 1932700 -395.2711 -395.2711 -9.73443e-08 -9.6248595e-07 1.3676067e-06 -6.971536e-07 -395.2711 0 1932792 -395.2711 -395.2711 5.1023688e-10 5.2135421e-10 1.0526181e-10 9.040946e-10 -395.2711 0 Loop time of 0.711938 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264595801 -395.271101156 -395.271101156 Force two-norm initial, final = 0.895736 4.41524e-12 Force max component initial, final = 0.818235 1.08599e-12 Final line search alpha, max atom move = 1 1.08599e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58189 | 0.58189 | 0.58189 | 0.0 | 81.73 Neigh | 0.049432 | 0.049432 | 0.049432 | 0.0 | 6.94 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.04 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.05825 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23955 ave 23955 max 23955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23955 Ave neighs/atom = 206.509 Neighbor list builds = 96 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 : 1932792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932792 -395.35508 -395.35508 -351.0401 -355.57537 -112.50592 -585.039 -395.35508 0 1932800 -395.35812 -395.35812 -24.500132 -40.529827 -3.8413824 -29.129187 -395.35812 0 1932900 -395.35915 -395.35915 -0.85322128 -0.94356982 1.6283467 -3.2444408 -395.35915 0 1933000 -395.35916 -395.35916 0.32563681 -0.40249774 0.43377269 0.94563549 -395.35916 0 1933100 -395.35916 -395.35916 -0.082837983 0.12794004 -0.41911516 0.042661165 -395.35916 0 1933200 -395.35916 -395.35916 -0.019823558 -0.0059021357 -0.15163497 0.098066431 -395.35916 0 1933300 -395.35916 -395.35916 -0.018125687 -0.010224024 -0.024743275 -0.019409761 -395.35916 0 1933336 -395.35916 -395.35916 -0.0025407798 -0.0021033613 -0.0030737252 -0.0024452528 -395.35916 0 Loop time of 0.582348 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.355081061 -395.359158512 -395.359158512 Force two-norm initial, final = 0.854838 6.25554e-06 Force max component initial, final = 0.702347 3.68793e-06 Final line search alpha, max atom move = 1 3.68793e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48562 | 0.48562 | 0.48562 | 0.0 | 83.39 Neigh | 0.031891 | 0.031891 | 0.031891 | 0.0 | 5.48 Comm | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.08 Other | | 0.04696 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23968 ave 23968 max 23968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23968 Ave neighs/atom = 206.621 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933336 -395.4254 -395.4254 -361.36714 -482.43753 -91.551295 -510.11258 -395.4254 0 1933400 -395.4284 -395.4284 14.603788 2.9662782 31.422881 9.4222063 -395.4284 0 1933500 -395.42846 -395.42846 2.0412194 3.0689478 3.2877641 -0.23305378 -395.42846 0 1933600 -395.42846 -395.42846 0.69030016 0.20959801 0.94321768 0.91808478 -395.42846 0 1933700 -395.42846 -395.42846 3.3737684 7.0484719 3.0453124 0.027520973 -395.42846 0 1933800 -395.42846 -395.42846 0.021089313 0.0093604277 0.018146113 0.035761397 -395.42846 0 1933900 -395.42846 -395.42846 0.026813186 0.039251752 -0.014479034 0.055666841 -395.42846 0 1934000 -395.42846 -395.42846 0.028865401 0.041050877 0.0034328713 0.042112454 -395.42846 0 1934100 -395.42846 -395.42846 7.5045868e-05 0.00019599606 1.0179195e-05 1.8962344e-05 -395.42846 0 1934200 -395.42846 -395.42846 1.1652552e-08 2.1241735e-07 -2.6417056e-07 8.6710862e-08 -395.42846 0 1934273 -395.42846 -395.42846 4.1472058e-09 1.3858222e-08 4.5930915e-09 -6.0096958e-09 -395.42846 0 Loop time of 0.964148 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.425401897 -395.428462466 -395.428462466 Force two-norm initial, final = 0.865128 1.9249e-11 Force max component initial, final = 0.612153 1.66293e-11 Final line search alpha, max atom move = 1 1.66293e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81635 | 0.81635 | 0.81635 | 0.0 | 84.67 Neigh | 0.040185 | 0.040185 | 0.040185 | 0.0 | 4.17 Comm | 0.028137 | 0.028137 | 0.028137 | 0.0 | 2.92 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.07848 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 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 : 1934273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934273 -395.47215 -395.47215 -302.9181 -441.45701 -65.82381 -401.47347 -395.47215 0 1934300 -395.47393 -395.47393 5.9568434 2.8459636 8.2319874 6.7925793 -395.47393 0 1934400 -395.47412 -395.47412 -1.5628563 0.12885683 -0.47624233 -4.3411835 -395.47412 0 1934500 -395.47412 -395.47412 0.71513394 1.0951862 -0.65312113 1.7033368 -395.47412 0 1934600 -395.47412 -395.47412 1.2422795 1.1665648 0.24728878 2.3129851 -395.47412 0 1934700 -395.47413 -395.47413 -0.040682421 -0.022802165 0.012359708 -0.1116048 -395.47413 0 1934800 -395.47413 -395.47413 0.00024895394 0.0077682399 -0.0089458452 0.0019244671 -395.47413 0 1934867 -395.47413 -395.47413 0.00014249099 0.0012678632 -0.0014917911 0.00065140092 -395.47413 0 Loop time of 0.649455 on 1 procs for 594 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 = -395.472152567 -395.474125184 -395.474125184 Force two-norm initial, final = 0.730533 2.52037e-06 Force max component initial, final = 0.529542 1.78833e-06 Final line search alpha, max atom move = 1 1.78833e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54218 | 0.54218 | 0.54218 | 0.0 | 83.48 Neigh | 0.034403 | 0.034403 | 0.034403 | 0.0 | 5.30 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.95 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.09 Other | | 0.053 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 74 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 : 1934867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934867 -395.49592 -395.49592 -172.89014 -273.50536 -17.106705 -228.05836 -395.49592 0 1934900 -395.49651 -395.49651 -13.962901 5.1923668 -42.093627 -4.9874418 -395.49651 0 1935000 -395.49659 -395.49659 -0.51393531 -0.18859729 -0.72521412 -0.62799452 -395.49659 0 1935100 -395.49659 -395.49659 -0.23350894 -0.05115047 -0.1228451 -0.52653125 -395.49659 0 1935200 -395.49659 -395.49659 -0.20270388 -0.25409391 -0.31971525 -0.034302497 -395.49659 0 1935300 -395.49659 -395.49659 -0.57884703 -0.73366942 -0.45802865 -0.54484302 -395.49659 0 1935400 -395.49659 -395.49659 -0.16574202 -0.17010488 -0.18006606 -0.14705513 -395.49659 0 1935500 -395.49659 -395.49659 -0.1361426 -0.14998066 -0.14364763 -0.1147995 -395.49659 0 1935600 -395.49659 -395.49659 0.52435327 0.78372449 -0.05307956 0.84241487 -395.49659 0 1935700 -395.49659 -395.49659 0.0057731066 -0.027275446 -0.014032198 0.058626964 -395.49659 0 1935800 -395.49659 -395.49659 0.11310678 0.17771387 0.11086694 0.05073952 -395.49659 0 1935900 -395.49659 -395.49659 -0.00812636 0.017486001 -0.065552899 0.023687817 -395.49659 0 1936000 -395.49659 -395.49659 0.00088620092 0.0008180624 0.00088861914 0.00095192122 -395.49659 0 1936100 -395.49659 -395.49659 -2.2802756e-07 -2.4265883e-07 -4.0375966e-08 -4.0104789e-07 -395.49659 0 1936200 -395.49659 -395.49659 -3.1756946e-09 7.8968461e-10 -2.8264123e-09 -7.4903562e-09 -395.49659 0 1936288 -395.49659 -395.49659 -6.034828e-09 -1.0111413e-08 -3.5113356e-09 -4.4817355e-09 -395.49659 0 Loop time of 1.42142 on 1 procs for 1421 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 = -395.495923996 -395.496588668 -395.496588668 Force two-norm initial, final = 0.432711 1.42269e-11 Force max component initial, final = 0.327955 1.21247e-11 Final line search alpha, max atom move = 1 1.21247e-11 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.228 | 1.228 | 1.228 | 0.0 | 86.40 Neigh | 0.028632 | 0.028632 | 0.028632 | 0.0 | 2.01 Comm | 0.041516 | 0.041516 | 0.041516 | 0.0 | 2.92 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.02 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.10 Other | | 0.1216 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23999 ave 23999 max 23999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23999 Ave neighs/atom = 206.888 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.512 | 4.512 | 4.512 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936288 -395.49754 -395.49754 -11.425976 -73.34173 53.707837 -14.644035 -395.49754 0 1936300 -395.49758 -395.49758 9.1579423 -25.884283 44.283901 9.0742089 -395.49758 0 1936400 -395.49761 -395.49761 -0.022344673 -0.10897982 0.072855571 -0.030909767 -395.49761 0 1936500 -395.49761 -395.49761 -0.51400496 1.304704 -0.51783396 -2.3288849 -395.49761 0 1936600 -395.49761 -395.49761 -0.46084209 -0.8850872 -0.67877713 0.18133806 -395.49761 0 1936700 -395.49761 -395.49761 -0.038010666 -0.0091210394 -0.091438245 -0.013472714 -395.49761 0 1936800 -395.49761 -395.49761 -0.11584795 -0.060117295 -0.39814354 0.11071698 -395.49761 0 1936900 -395.49761 -395.49761 -0.011147813 -0.0059654866 -0.012240127 -0.015237826 -395.49761 0 1937000 -395.49761 -395.49761 -0.0051139882 -0.0050929868 -0.0057062311 -0.0045427466 -395.49761 0 1937100 -395.49761 -395.49761 5.0422097e-09 -5.1311228e-07 2.7281314e-06 -2.1998925e-06 -395.49761 0 1937200 -395.49761 -395.49761 -6.438684e-08 1.2959593e-07 -1.1247178e-07 -2.1028468e-07 -395.49761 0 1937252 -395.49761 -395.49761 -9.1227691e-09 -9.9122848e-08 3.2233337e-08 3.9521204e-08 -395.49761 0 Loop time of 0.94462 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497537584 -395.497609015 -395.497609015 Force two-norm initial, final = 0.111993 1.4338e-10 Force max component initial, final = 0.0879229 1.18841e-10 Final line search alpha, max atom move = 1 1.18841e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83162 | 0.83162 | 0.83162 | 0.0 | 88.04 Neigh | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.18 Comm | 0.026959 | 0.026959 | 0.026959 | 0.0 | 2.85 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08323 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:47:05 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 0 0) to (4.95442 2.86044 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6059 5.72088 7.00661 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -394.8678 -394.8678 1402.1096 45.12744 45.12744 4116.0738 -394.8678 0 100 -395.20885 -395.20885 -118.05703 9.6980694 9.4608352 -373.33001 -395.20885 0 200 -395.21741 -395.21741 60.876192 69.979476 88.630105 24.018995 -395.21741 0 300 -395.2193 -395.2193 -31.732548 -10.150666 -46.698155 -38.348823 -395.2193 0 400 -395.21954 -395.21954 7.8460923 2.4553235 11.113939 9.9690145 -395.21954 0 500 -395.21974 -395.21974 -2.0964457 -3.2092416 -5.5395132 2.4594178 -395.21974 0 600 -395.21974 -395.21974 0.0031140221 0.0029920435 0.0020816367 0.0042683861 -395.21974 0 700 -395.33242 -395.33242 -96.002124 -1275.1931 -407.64459 1394.8314 -395.33242 0 800 -395.5175 -395.5175 16.008814 272.56748 -164.92487 -59.616175 -395.5175 0 900 -395.55641 -395.55641 319.77613 528.51606 -136.45025 567.26259 -395.55641 0 1000 -395.57437 -395.57437 39.592734 34.077144 68.256985 16.444072 -395.57437 0 1100 -395.59644 -395.59644 -10.16797 120.14726 15.71109 -166.36226 -395.59644 0 1200 -395.60194 -395.60194 -571.58818 -984.59671 -297.00826 -433.15956 -395.60194 0 1300 -395.61199 -395.61199 -12.54876 -5.0751865 -19.694315 -12.876778 -395.61199 0 1400 -395.6126 -395.6126 -85.831289 -57.947867 -91.41868 -108.12732 -395.6126 0 1500 -395.61276 -395.61276 -0.75030274 15.281818 -19.618275 2.0855489 -395.61276 0 1600 -395.61287 -395.61287 -3.9116408 -6.8938949 -6.1643777 1.3233503 -395.61287 0 1700 -395.61291 -395.61291 -0.67275224 -0.86932984 -1.0016845 -0.14724239 -395.61291 0 1800 -395.61295 -395.61295 -0.21896393 -3.9736546 3.2954877 0.021275117 -395.61295 0 1900 -395.61301 -395.61301 0.64027993 3.7628537 1.2451263 -3.0871402 -395.61301 0 2000 -395.61301 -395.61301 -0.045025196 0.026286065 -0.081166243 -0.08019541 -395.61301 0 2100 -395.61301 -395.61301 -0.012558677 -0.031372547 -0.00034376848 -0.0059597157 -395.61301 0 2200 -395.61301 -395.61301 0.0023581993 0.0023941772 0.0038778283 0.00080259232 -395.61301 0 2300 -395.61301 -395.61301 -0.00013937354 3.5842455e-05 -1.2070104e-05 -0.00044189296 -395.61301 0 2400 -395.61301 -395.61301 -0.00014749756 -0.00018173371 -0.00022528872 -3.5470246e-05 -395.61301 0 2500 -395.61301 -395.61301 -0.0003373254 -0.00032717732 -0.00040918291 -0.00027561597 -395.61301 0 2600 -395.61301 -395.61301 -3.1310308e-08 -5.9690886e-06 -7.4191799e-06 1.3294338e-05 -395.61301 0 2700 -395.61301 -395.61301 1.5611029e-07 2.8433075e-07 3.3420921e-09 1.8065803e-07 -395.61301 0 2800 -395.61301 -395.61301 -7.2762566e-09 2.0538293e-08 -1.1230126e-08 -3.1136937e-08 -395.61301 0 2900 -395.61301 -395.61301 1.2870489e-09 4.795897e-09 7.8438193e-10 -1.7191322e-09 -395.61301 0 3000 -395.61301 -395.61301 1.0059385e-09 3.4804329e-10 3.0772645e-09 -4.0749217e-10 -395.61301 0 3062 -395.61301 -395.61301 1.7104992e-09 2.7182843e-09 2.1983352e-09 2.1487825e-10 -395.61301 0 Loop time of 3.80145 on 1 procs for 3062 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 = -394.867796377 -395.613009521 -395.613009521 Force two-norm initial, final = 5.35777 4.2919e-12 Force max component initial, final = 4.93189 3.25489e-12 Final line search alpha, max atom move = 1 3.25489e-12 Iterations, force evaluations = 3062 6117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8507 | 2.8507 | 2.8507 | 0.0 | 74.99 Neigh | 0.54298 | 0.54298 | 0.54298 | 0.0 | 14.28 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 3.40 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2777 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 1070 Dangerous builds = 698 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 : 3062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3062 -395.49628 -395.49628 47.616217 -611.2528 389.56913 364.53232 -395.49628 0 3100 -395.49909 -395.49909 -8.6034766 -4.4088674 -7.5305003 -13.871062 -395.49909 0 3200 -395.49959 -395.49959 -41.575318 -52.11585 -34.238839 -38.371264 -395.49959 0 3300 -395.49966 -395.49966 8.2599949 8.5448921 8.482515 7.7525775 -395.49966 0 3400 -395.4997 -395.4997 -0.26540657 2.9904782 -3.5533 -0.23339788 -395.4997 0 3500 -395.49973 -395.49973 -2.819696 -3.2451142 -2.1470143 -3.0669595 -395.49973 0 3600 -395.49973 -395.49973 -0.26535985 -0.14230575 -0.18703918 -0.46673463 -395.49973 0 3700 -395.49973 -395.49973 -1.2208253 -1.2023668 -0.94685496 -1.5132543 -395.49973 0 3800 -395.49973 -395.49973 -0.071406494 -0.73885326 -0.14221916 0.66685294 -395.49973 0 3900 -395.49973 -395.49973 0.13043725 -0.03107581 0.16106245 0.2613251 -395.49973 0 4000 -395.49973 -395.49973 0.11842263 0.28261555 0.17796289 -0.10531055 -395.49973 0 4100 -395.49973 -395.49973 0.11447709 0.063637499 0.16447411 0.11531967 -395.49973 0 4200 -395.49973 -395.49973 0.011156681 -0.011660534 0.0042704794 0.040860097 -395.49973 0 4300 -395.49973 -395.49973 0.0095506478 0.011104462 0.013170756 0.0043767261 -395.49973 0 4400 -395.49973 -395.49973 0.00084748044 -0.00021475399 0.0061724225 -0.0034152272 -395.49973 0 4500 -395.49973 -395.49973 0.0013346281 0.001855685 0.0010662639 0.0010819355 -395.49973 0 4600 -395.49973 -395.49973 -1.0991919e-06 -9.7793071e-06 8.687379e-06 -2.2056475e-06 -395.49973 0 4700 -395.49973 -395.49973 -4.4618872e-06 -6.3789217e-06 -5.2137233e-06 -1.7930167e-06 -395.49973 0 4800 -395.49973 -395.49973 -6.7765052e-08 -1.7568717e-07 -1.8819137e-07 1.6058339e-07 -395.49973 0 4900 -395.49973 -395.49973 2.2202417e-08 -5.1658256e-08 9.3888587e-09 1.0887665e-07 -395.49973 0 5000 -395.49973 -395.49973 3.6770018e-09 7.4691664e-09 9.2035891e-11 3.4698031e-09 -395.49973 0 5100 -395.49973 -395.49973 8.2379653e-09 9.8861336e-09 7.3687074e-09 7.4590549e-09 -395.49973 0 5200 -395.49973 -395.49973 8.1411258e-10 -3.2350802e-09 1.8023646e-10 5.4971815e-09 -395.49973 0 5300 -395.49973 -395.49973 9.5428666e-09 5.0536062e-09 9.7484525e-09 1.3826541e-08 -395.49973 0 5400 -395.49973 -395.49973 -3.7020762e-09 -4.8171054e-09 -7.3599102e-10 -5.5531321e-09 -395.49973 0 5448 -395.49973 -395.49973 -8.4717411e-10 1.2391911e-09 -1.6011249e-09 -2.1795886e-09 -395.49973 0 Loop time of 2.50473 on 1 procs for 2386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496279519 -395.499729899 -395.499729899 Force two-norm initial, final = 0.976185 3.87561e-12 Force max component initial, final = 0.732689 2.61141e-12 Final line search alpha, max atom move = 1 2.61141e-12 Iterations, force evaluations = 2386 4772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1673 | 2.1673 | 2.1673 | 0.0 | 86.53 Neigh | 0.054591 | 0.054591 | 0.054591 | 0.0 | 2.18 Comm | 0.072289 | 0.072289 | 0.072289 | 0.0 | 2.89 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.21 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5448 -395.49945 -395.49945 1.8436511 -7.2994739 10.421579 2.4088482 -395.49945 0 5500 -395.49945 -395.49945 0.31277584 -0.22901452 -0.030420795 1.1977628 -395.49945 0 5600 -395.49945 -395.49945 0.31484336 0.41944595 0.096569755 0.42851436 -395.49945 0 5700 -395.49945 -395.49945 0.16335912 0.32691268 0.17907141 -0.015906711 -395.49945 0 5800 -395.49945 -395.49945 0.036406731 0.097275823 0.07265965 -0.06071528 -395.49945 0 5900 -395.49945 -395.49945 -0.0022876537 0.022878845 -0.014084745 -0.015657061 -395.49945 0 6000 -395.49945 -395.49945 5.1972806e-06 1.5785596e-05 3.9702688e-06 -4.1640233e-06 -395.49945 0 6100 -395.49945 -395.49945 5.8927992e-08 -2.6491413e-07 1.0844753e-06 -6.4277719e-07 -395.49945 0 6200 -395.49945 -395.49945 -1.6181221e-07 -2.421707e-07 -6.6151338e-08 -1.7711458e-07 -395.49945 0 6217 -395.49945 -395.49945 -3.0768049e-09 -5.1364558e-08 1.2625009e-08 2.9509135e-08 -395.49945 0 Loop time of 0.748467 on 1 procs for 769 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 = -395.499451079 -395.499452892 -395.499452892 Force two-norm initial, final = 0.0158142 8.13405e-11 Force max component initial, final = 0.0124931 6.15753e-11 Final line search alpha, max atom move = 1 6.15753e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65744 | 0.65744 | 0.65744 | 0.0 | 87.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 2.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.10 Other | | 0.06845 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24022 ave 24022 max 24022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24022 Ave neighs/atom = 207.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6217 -395.49862 -395.49862 6.2587564 -1.9476034 12.679683 8.0441894 -395.49862 0 6300 -395.49862 -395.49862 0.1310027 1.0708395 -0.32937198 -0.34845941 -395.49862 0 6400 -395.49862 -395.49862 -0.062312931 -0.084088114 -0.046035023 -0.056815656 -395.49862 0 6500 -395.49862 -395.49862 0.0071662785 0.030091053 -0.036830295 0.028238078 -395.49862 0 6600 -395.49862 -395.49862 -0.0033045168 -0.0035048232 0.0001434952 -0.0065522224 -395.49862 0 6700 -395.49862 -395.49862 -1.086352e-05 -4.0853843e-07 -2.6744558e-05 -5.4374638e-06 -395.49862 0 6800 -395.49862 -395.49862 1.3015199e-07 9.761335e-08 8.5986653e-08 2.0685597e-07 -395.49862 0 6900 -395.49862 -395.49862 4.7041264e-08 4.0329552e-08 5.633668e-08 4.445756e-08 -395.49862 0 6927 -395.49862 -395.49862 -1.5125819e-08 4.7122264e-08 -5.7595474e-08 -3.4904246e-08 -395.49862 0 Loop time of 0.681417 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.498622174 -395.498624344 -395.498624344 Force two-norm initial, final = 0.0184727 9.89778e-11 Force max component initial, final = 0.0152 6.90434e-11 Final line search alpha, max atom move = 1 6.90434e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59938 | 0.59938 | 0.59938 | 0.0 | 87.96 Neigh | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 2.89 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.06065 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24038 ave 24038 max 24038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24038 Ave neighs/atom = 207.224 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6927 -395.49724 -395.49724 10.465056 3.0740923 14.961744 13.359331 -395.49724 0 7000 -395.49725 -395.49725 0.25130966 0.11128094 0.42395765 0.2186904 -395.49725 0 7100 -395.49725 -395.49725 0.018458017 -0.0052191217 0.072380515 -0.011787343 -395.49725 0 7200 -395.49725 -395.49725 0.01861133 0.047031385 0.0096210556 -0.00081845078 -395.49725 0 7300 -395.49725 -395.49725 -0.0078626489 0.02335978 -0.074745564 0.027797837 -395.49725 0 7400 -395.49725 -395.49725 -6.6512458e-06 4.4719104e-05 2.0896777e-05 -8.5569618e-05 -395.49725 0 7500 -395.49725 -395.49725 -1.7456096e-08 2.594609e-07 -9.1645367e-07 6.0462448e-07 -395.49725 0 7600 -395.49725 -395.49725 -4.8209005e-10 3.6184694e-09 -1.2889364e-09 -3.7758032e-09 -395.49725 0 7700 -395.49725 -395.49725 -2.7766123e-08 -3.0863565e-08 -3.7518298e-08 -1.4916505e-08 -395.49725 0 7792 -395.49725 -395.49725 2.8750332e-10 8.7915753e-11 6.7621547e-10 9.8378732e-11 -395.49725 0 Loop time of 0.832581 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49724476 -395.497247791 -395.497247791 Force two-norm initial, final = 0.0246865 1.11269e-12 Force max component initial, final = 0.0179359 8.10635e-13 Final line search alpha, max atom move = 1 8.10635e-13 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73212 | 0.73212 | 0.73212 | 0.0 | 87.93 Neigh | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.20 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 2.89 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07374 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7792 -395.49532 -395.49532 14.419792 7.7059666 17.249348 18.304062 -395.49532 0 7800 -395.49532 -395.49532 -0.85774694 -1.0262062 -0.97208715 -0.57494742 -395.49532 0 7900 -395.49533 -395.49533 -0.050861442 0.052817617 -0.19251012 -0.012891823 -395.49533 0 8000 -395.49533 -395.49533 -0.00093599011 -0.0058596626 -0.001763772 0.0048154643 -395.49533 0 8100 -395.49533 -395.49533 0.0019321339 0.00063201915 0.0013892735 0.0037751091 -395.49533 0 8200 -395.49533 -395.49533 5.4656291e-05 0.00019379505 -6.9117927e-05 3.9291751e-05 -395.49533 0 8295 -395.49533 -395.49533 -6.0806686e-10 -2.1400885e-09 1.4626068e-09 -1.1467189e-09 -395.49533 0 Loop time of 0.553378 on 1 procs for 503 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.495322151 -395.495326421 -395.495326421 Force two-norm initial, final = 0.0319436 8.65505e-12 Force max component initial, final = 0.0219429 2.56559e-12 Final line search alpha, max atom move = 1 2.56559e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47509 | 0.47509 | 0.47509 | 0.0 | 85.85 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.38 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 2.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.06074 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24029 ave 24029 max 24029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24029 Ave neighs/atom = 207.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8295 -395.49286 -395.49286 18.088934 11.901954 19.523036 22.84181 -395.49286 0 8300 -395.49286 -395.49286 -29.008141 -35.329093 -24.69464 -27.000689 -395.49286 0 8400 -395.49286 -395.49286 0.48638882 0.30768851 0.35200023 0.79947774 -395.49286 0 8500 -395.49286 -395.49286 0.28464048 0.13354866 0.17955646 0.54081632 -395.49286 0 8600 -395.49286 -395.49286 0.26758323 0.065196426 0.10299082 0.63456243 -395.49286 0 8700 -395.49286 -395.49286 0.0031269595 0.043785077 -0.025901913 -0.0085022854 -395.49286 0 8800 -395.49286 -395.49286 0.0021448461 0.007209636 -0.0077612232 0.0069861255 -395.49286 0 8900 -395.49286 -395.49286 -0.016597171 -0.023300813 -0.01231732 -0.01417338 -395.49286 0 9000 -395.49286 -395.49286 -7.1339884e-06 0.00017263195 -0.00026764508 7.3611169e-05 -395.49286 0 9100 -395.49286 -395.49286 -1.1009595e-08 3.8262668e-07 -2.455068e-07 -1.7014866e-07 -395.49286 0 9200 -395.49286 -395.49286 2.3330711e-09 1.2283089e-09 3.7354899e-09 2.0354145e-09 -395.49286 0 9300 -395.49286 -395.49286 9.3512069e-10 4.4820816e-10 8.3614834e-10 1.5210056e-09 -395.49286 0 9319 -395.49286 -395.49286 -2.2658587e-09 -2.5069843e-09 -4.0696372e-09 -2.2095462e-10 -395.49286 0 Loop time of 1.05181 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.492857145 -395.492862903 -395.492862903 Force two-norm initial, final = 0.0392048 5.93181e-12 Force max component initial, final = 0.0273832 4.87882e-12 Final line search alpha, max atom move = 1 4.87882e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92364 | 0.92364 | 0.92364 | 0.0 | 87.81 Neigh | 0.0027163 | 0.0027163 | 0.0027163 | 0.0 | 0.26 Comm | 0.030193 | 0.030193 | 0.030193 | 0.0 | 2.87 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.10 Other | | 0.09399 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 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 : 9319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319 -395.48985 -395.48985 21.446685 15.628273 21.762131 26.949649 -395.48985 0 9400 -395.48986 -395.48986 0.026117955 -0.15315638 0.16004929 0.07146096 -395.48986 0 9500 -395.48986 -395.48986 -0.0089345763 0.046041216 -0.089775632 0.016930688 -395.48986 0 9600 -395.48986 -395.48986 -0.0075599903 -0.051671617 0.024722249 0.0042693966 -395.48986 0 9700 -395.48986 -395.48986 -0.0065745526 0.0079342421 -0.019815521 -0.0078423791 -395.48986 0 9800 -395.48986 -395.48986 6.1570428e-06 1.0378213e-05 3.0301644e-06 5.062751e-06 -395.48986 0 9900 -395.48986 -395.48986 -1.8424069e-09 7.5827598e-09 4.6235875e-09 -1.7733568e-08 -395.48986 0 10000 -395.48986 -395.48986 -4.0288542e-09 -4.3523956e-09 9.5959139e-10 -8.6937584e-09 -395.48986 0 10079 -395.48986 -395.48986 -2.3571961e-09 -3.6333185e-09 -3.5544372e-09 1.1616731e-10 -395.48986 0 Loop time of 0.782337 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.489851854 -395.489859231 -395.489859231 Force two-norm initial, final = 0.0460653 6.24198e-12 Force max component initial, final = 0.0323085 4.35591e-12 Final line search alpha, max atom move = 1 4.35591e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68588 | 0.68588 | 0.68588 | 0.0 | 87.67 Neigh | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 0.39 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 2.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.07001 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 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 : 10079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10079 -395.48631 -395.48631 24.474827 18.862127 23.944578 30.617777 -395.48631 0 10100 -395.48632 -395.48632 -0.20345071 0.063408361 1.0005294 -1.6742899 -395.48632 0 10200 -395.48632 -395.48632 0.0066957138 0.029096136 -0.37625148 0.36724248 -395.48632 0 10300 -395.48632 -395.48632 0.0056397851 0.0037046655 0.0061000482 0.0071146417 -395.48632 0 10400 -395.48632 -395.48632 0.00026950364 0.00027322611 0.0002477741 0.00028751071 -395.48632 0 10500 -395.48632 -395.48632 3.1886444e-08 4.1519569e-08 5.0325908e-08 3.8138553e-09 -395.48632 0 10600 -395.48632 -395.48632 1.8671539e-09 5.3989435e-09 -1.815977e-10 3.8411586e-10 -395.48632 0 10700 -395.48632 -395.48632 2.9205981e-09 3.5692461e-09 9.81107e-10 4.2114412e-09 -395.48632 0 10708 -395.48632 -395.48632 5.3083735e-09 3.4313778e-09 5.1747972e-09 7.3189455e-09 -395.48632 0 Loop time of 0.667358 on 1 procs for 629 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.48630758 -395.486316608 -395.486316608 Force two-norm initial, final = 0.052347 1.17703e-11 Force max component initial, final = 0.036707 8.77463e-12 Final line search alpha, max atom move = 1 8.77463e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58382 | 0.58382 | 0.58382 | 0.0 | 87.48 Neigh | 0.0034401 | 0.0034401 | 0.0034401 | 0.0 | 0.52 Comm | 0.019375 | 0.019375 | 0.019375 | 0.0 | 2.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.10 Other | | 0.05992 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10708 -395.48222 -395.48222 27.162308 21.590843 26.047119 33.848962 -395.48222 0 10800 -395.48224 -395.48224 -0.0013591075 0.17895452 -0.12383762 -0.059194225 -395.48224 0 10900 -395.48224 -395.48224 -0.0021584066 0.0098408943 -0.011452068 -0.0048640465 -395.48224 0 11000 -395.48224 -395.48224 -0.0027103783 -0.011093022 -0.0041749493 0.0071368364 -395.48224 0 11100 -395.48224 -395.48224 1.2312188e-06 2.6151643e-06 4.6661461e-07 6.1187743e-07 -395.48224 0 11200 -395.48224 -395.48224 -2.2123365e-09 -9.5403324e-09 -9.3027681e-09 1.2206091e-08 -395.48224 0 11252 -395.48224 -395.48224 -1.2085173e-08 -1.1459666e-08 -1.4199137e-08 -1.0596716e-08 -395.48224 0 Loop time of 0.559562 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.482224756 -395.482235392 -395.482235392 Force two-norm initial, final = 0.0579675 2.55379e-11 Force max component initial, final = 0.0405821 1.7024e-11 Final line search alpha, max atom move = 1 1.7024e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49019 | 0.49019 | 0.49019 | 0.0 | 87.60 Neigh | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.62 Comm | 0.016039 | 0.016039 | 0.016039 | 0.0 | 2.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.10 Other | | 0.04917 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24021 ave 24021 max 24021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24021 Ave neighs/atom = 207.078 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11252 -395.4776 -395.4776 29.554436 23.863326 28.089125 36.710857 -395.4776 0 11300 -395.47761 -395.47761 1.0517528 1.9318024 0.12027847 1.1031775 -395.47761 0 11400 -395.47762 -395.47762 0.054161127 0.34274366 -0.70174811 0.52148783 -395.47762 0 11500 -395.47762 -395.47762 0.19564628 -0.099652891 0.76913494 -0.082543219 -395.47762 0 11600 -395.47762 -395.47762 -0.010255891 0.17832617 0.080079019 -0.28917286 -395.47762 0 11700 -395.47762 -395.47762 -0.00012845562 0.010012547 0.00039972598 -0.01079764 -395.47762 0 11800 -395.47762 -395.47762 4.06755e-05 -0.00015514435 0.00010701171 0.00017015914 -395.47762 0 11894 -395.47762 -395.47762 -4.3658982e-09 -7.440816e-08 5.8437426e-07 -5.2306379e-07 -395.47762 0 Loop time of 0.671015 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477603063 -395.477615248 -395.477615248 Force two-norm initial, final = 0.0629965 9.60949e-10 Force max component initial, final = 0.0440147 7.00657e-10 Final line search alpha, max atom move = 1 7.00657e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 87.38 Neigh | 0.004405 | 0.004405 | 0.004405 | 0.0 | 0.66 Comm | 0.019117 | 0.019117 | 0.019117 | 0.0 | 2.85 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.10 Other | | 0.06039 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 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 : 11894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11894 -395.47244 -395.47244 31.75057 25.790642 30.132738 39.328329 -395.47244 0 11900 -395.47245 -395.47245 -6.5749266 -9.6771011 -1.1865687 -8.8611098 -395.47245 0 12000 -395.47246 -395.47246 0.17583276 -0.0072280011 0.39511291 0.13961336 -395.47246 0 12100 -395.47246 -395.47246 0.096976552 0.17015164 0.11384663 0.0069313875 -395.47246 0 12200 -395.47246 -395.47246 0.065704266 0.048305561 0.029718321 0.11908892 -395.47246 0 12300 -395.47246 -395.47246 0.0065468883 0.0054841286 0.0055204417 0.0086360946 -395.47246 0 12400 -395.47246 -395.47246 0.00011165899 9.6876199e-05 0.00012540295 0.00011269782 -395.47246 0 12500 -395.47246 -395.47246 -2.9075826e-08 3.7358205e-09 -4.0705318e-08 -5.025798e-08 -395.47246 0 12600 -395.47246 -395.47246 2.430309e-10 -4.6441452e-10 7.1199804e-10 4.8150917e-10 -395.47246 0 12700 -395.47246 -395.47246 -1.53067e-09 2.8138848e-09 -5.5395982e-09 -1.8662965e-09 -395.47246 0 12756 -395.47246 -395.47246 1.4939246e-09 4.7312686e-10 1.0287177e-09 2.9799293e-09 -395.47246 0 Loop time of 0.904585 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.472442156 -395.472455877 -395.472455877 Force two-norm initial, final = 0.0676315 4.58418e-12 Force max component initial, final = 0.0471547 3.573e-12 Final line search alpha, max atom move = 1 3.573e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79508 | 0.79508 | 0.79508 | 0.0 | 87.89 Neigh | 0.003258 | 0.003258 | 0.003258 | 0.0 | 0.36 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 2.84 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.07944 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4768 ave 4768 max 4768 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 = 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 : 12756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12756 -395.46674 -395.46674 33.782456 27.416603 32.173832 41.756935 -395.46674 0 12800 -395.46676 -395.46676 0.13133521 1.5039481 -1.2227854 0.11284291 -395.46676 0 12900 -395.46676 -395.46676 -0.054925138 0.15271222 0.13811705 -0.45560468 -395.46676 0 13000 -395.46676 -395.46676 -0.050740187 -0.20071742 -0.21219822 0.26069507 -395.46676 0 13100 -395.46676 -395.46676 0.065649818 0.05536244 -0.093906483 0.2354935 -395.46676 0 13200 -395.46676 -395.46676 -0.00044785285 -0.0089517683 0.017649826 -0.010041616 -395.46676 0 13300 -395.46676 -395.46676 -2.312154e-06 -2.7838528e-06 1.9490692e-05 -2.3643302e-05 -395.46676 0 13400 -395.46676 -395.46676 -4.6938421e-07 5.5669729e-07 -3.1693471e-06 1.2044972e-06 -395.46676 0 13500 -395.46676 -395.46676 1.9648958e-09 3.6862882e-09 3.267754e-09 -1.0593548e-09 -395.46676 0 13557 -395.46676 -395.46676 -1.4267386e-09 -7.3854977e-09 4.2751798e-09 -1.1698978e-09 -395.46676 0 Loop time of 0.847635 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 = -395.466742331 -395.466757594 -395.466757594 Force two-norm initial, final = 0.0719399 1.07271e-11 Force max component initial, final = 0.0500686 8.8559e-12 Final line search alpha, max atom move = 1 8.8559e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74067 | 0.74067 | 0.74067 | 0.0 | 87.38 Neigh | 0.0067599 | 0.0067599 | 0.0067599 | 0.0 | 0.80 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 2.86 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.07498 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13557 -395.4605 -395.4605 35.684625 28.792364 34.208552 44.052957 -395.4605 0 13600 -395.46052 -395.46052 -0.72717136 -1.4052276 0.48714247 -1.263429 -395.46052 0 13700 -395.46052 -395.46052 0.018903734 -0.019817265 0.018893246 0.057635221 -395.46052 0 13800 -395.46052 -395.46052 -2.6108543e-06 0.00029416173 6.2367892e-05 -0.00036436219 -395.46052 0 13900 -395.46052 -395.46052 -0.0001064682 -9.4085731e-05 5.5216243e-05 -0.0002805351 -395.46052 0 14000 -395.46052 -395.46052 -1.8229238e-07 -2.6832412e-07 -1.8436419e-07 -9.4188826e-08 -395.46052 0 14100 -395.46052 -395.46052 -4.212907e-09 2.538731e-09 -2.0413592e-08 5.2361395e-09 -395.46052 0 14123 -395.46052 -395.46052 -8.4091044e-10 -9.9958604e-09 2.1752312e-09 5.2978979e-09 -395.46052 0 Loop time of 0.594769 on 1 procs for 566 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.46050491 -395.460521763 -395.460521763 Force two-norm initial, final = 0.075998 1.45847e-11 Force max component initial, final = 0.0528238 1.19865e-11 Final line search alpha, max atom move = 1 1.19865e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51997 | 0.51997 | 0.51997 | 0.0 | 87.42 Neigh | 0.0042927 | 0.0042927 | 0.0042927 | 0.0 | 0.72 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 2.86 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.10 Other | | 0.05282 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14123 -395.45373 -395.45373 37.531081 30.023538 36.280405 46.2893 -395.45373 0 14200 -395.45375 -395.45375 -1.0841659 -3.6983704 0.83612518 -0.39025236 -395.45375 0 14300 -395.45375 -395.45375 -0.16651156 -0.26030496 -0.0020765092 -0.2371532 -395.45375 0 14400 -395.45375 -395.45375 -0.096894607 0.066465374 -0.21842735 -0.13872185 -395.45375 0 14500 -395.45375 -395.45375 0.021100414 0.030272961 0.016759328 0.016268954 -395.45375 0 14600 -395.45375 -395.45375 -2.1393139e-06 -1.0334368e-05 3.0023618e-05 -2.6107191e-05 -395.45375 0 14612 -395.45375 -395.45375 1.6129693e-06 6.532995e-06 4.4376207e-06 -6.131708e-06 -395.45375 0 Loop time of 0.510298 on 1 procs for 489 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.453732874 -395.453751438 -395.453751438 Force two-norm initial, final = 0.0799583 5.34053e-08 Force max component initial, final = 0.0555079 9.43667e-09 Final line search alpha, max atom move = 1 9.43667e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44774 | 0.44774 | 0.44774 | 0.0 | 87.74 Neigh | 0.0026309 | 0.0026309 | 0.0026309 | 0.0 | 0.52 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 2.85 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.10 Other | | 0.04476 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 6 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 : 14612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14612 -395.44643 -395.44643 39.372685 31.189443 38.399513 48.5291 -395.44643 0 14700 -395.44645 -395.44645 -1.4050785 -0.94949115 -1.4982696 -1.7674746 -395.44645 0 14800 -395.44645 -395.44645 -0.11032422 -0.3538441 -0.2639403 0.28681176 -395.44645 0 14900 -395.44645 -395.44645 -0.13772381 -0.1881447 -0.08310003 -0.14192669 -395.44645 0 15000 -395.44645 -395.44645 -0.0005360322 -0.0033981756 -0.00051937738 0.0023094564 -395.44645 0 15100 -395.44645 -395.44645 -0.00290647 -0.0025416814 -0.0033624429 -0.0028152857 -395.44645 0 15200 -395.44645 -395.44645 -4.2608778e-07 1.0086601e-05 -2.7196924e-05 1.5832059e-05 -395.44645 0 15300 -395.44645 -395.44645 -1.9524921e-07 -8.0963687e-08 -1.8262513e-07 -3.221588e-07 -395.44645 0 15400 -395.44645 -395.44645 -2.0713331e-08 -1.5857524e-08 -2.4286196e-08 -2.1996273e-08 -395.44645 0 15500 -395.44645 -395.44645 2.7720808e-09 3.8762091e-09 2.6292324e-09 1.8108008e-09 -395.44645 0 15507 -395.44645 -395.44645 2.1749775e-11 -3.5514418e-09 3.429551e-09 1.8714005e-10 -395.44645 0 Loop time of 0.887644 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 = -395.446431656 -395.446452139 -395.446452139 Force two-norm initial, final = 0.0839284 6.39331e-12 Force max component initial, final = 0.0581964 4.2591e-12 Final line search alpha, max atom move = 1 4.2591e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78076 | 0.78076 | 0.78076 | 0.0 | 87.96 Neigh | 0.0042291 | 0.0042291 | 0.0042291 | 0.0 | 0.48 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 2.83 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.07651 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 6 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 : 15507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15507 -395.43861 -395.43861 41.15127 32.237367 40.449906 50.766536 -395.43861 0 15600 -395.43863 -395.43863 -0.73931633 -0.79968297 -0.24176581 -1.1765002 -395.43863 0 15700 -395.43863 -395.43863 -0.25584859 -0.5177484 -0.059932922 -0.18986446 -395.43863 0 15800 -395.43863 -395.43863 -0.22320566 -0.30957075 -0.41870296 0.058656742 -395.43863 0 15900 -395.43863 -395.43863 0.43851773 0.91960153 0.16219738 0.23375427 -395.43863 0 16000 -395.43863 -395.43863 0.00051601116 0.00086702119 0.0048166211 -0.0041356088 -395.43863 0 16100 -395.43863 -395.43863 9.2110455e-05 0.00010409556 0.00010309673 6.9139079e-05 -395.43863 0 16200 -395.43863 -395.43863 2.6959815e-06 2.3376956e-06 2.3686281e-06 3.3816206e-06 -395.43863 0 16261 -395.43863 -395.43863 9.4836919e-07 5.8971361e-07 5.2073833e-06 -2.9519894e-06 -395.43863 0 Loop time of 0.732546 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.438610078 -395.438632715 -395.438632715 Force two-norm initial, final = 0.0877997 7.24493e-09 Force max component initial, final = 0.0608825 6.24522e-09 Final line search alpha, max atom move = 1 6.24522e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64569 | 0.64569 | 0.64569 | 0.0 | 88.14 Neigh | 0.0030947 | 0.0030947 | 0.0030947 | 0.0 | 0.42 Comm | 0.020636 | 0.020636 | 0.020636 | 0.0 | 2.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.0623 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 6 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 : 16261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16261 -395.43028 -395.43028 42.832014 33.13317 42.314047 53.048826 -395.43028 0 16300 -395.43031 -395.43031 -0.90521216 -3.8973654 5.3122682 -4.1305393 -395.43031 0 16400 -395.43031 -395.43031 -0.029848344 -0.043809413 -0.010079554 -0.035656064 -395.43031 0 16500 -395.43031 -395.43031 -0.0059394809 -0.031118172 -0.0068955253 0.020195254 -395.43031 0 16600 -395.43031 -395.43031 -0.0053957457 -0.014585125 -0.005472863 0.003870751 -395.43031 0 16700 -395.43031 -395.43031 0.00013789125 0.0001265032 0.00014812654 0.00013904403 -395.43031 0 16800 -395.43031 -395.43031 6.8153106e-07 -6.8700812e-07 1.044226e-06 1.6873753e-06 -395.43031 0 16900 -395.43031 -395.43031 -3.7852507e-09 -2.1633102e-08 1.6302972e-08 -6.0256224e-09 -395.43031 0 17000 -395.43031 -395.43031 -3.1707269e-10 1.9875044e-10 -6.2005008e-10 -5.2991843e-10 -395.43031 0 17003 -395.43031 -395.43031 2.3186536e-09 6.0299744e-09 -7.6767496e-10 1.6936612e-09 -395.43031 0 Loop time of 0.714025 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.430282089 -395.430307154 -395.430307154 Force two-norm initial, final = 0.0915157 7.61234e-12 Force max component initial, final = 0.0636227 7.23225e-12 Final line search alpha, max atom move = 1 7.23225e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62921 | 0.62921 | 0.62921 | 0.0 | 88.12 Neigh | 0.0034256 | 0.0034256 | 0.0034256 | 0.0 | 0.48 Comm | 0.020091 | 0.020091 | 0.020091 | 0.0 | 2.81 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.06048 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24010 ave 24010 max 24010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24010 Ave neighs/atom = 206.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17003 -395.42147 -395.42147 44.488841 33.990412 44.007852 55.468258 -395.42147 0 17100 -395.4215 -395.4215 1.2703435 2.2930263 1.3961904 0.12181369 -395.4215 0 17200 -395.4215 -395.4215 0.19238119 0.27497532 0.066006284 0.23616196 -395.4215 0 17300 -395.4215 -395.4215 0.15066145 0.46823527 -0.099329323 0.083078394 -395.4215 0 17400 -395.4215 -395.4215 -0.013268333 -0.0089879909 -0.012715934 -0.018101074 -395.4215 0 17500 -395.4215 -395.4215 -0.00024805363 -0.00037498945 -0.0001476942 -0.00022147725 -395.4215 0 17600 -395.4215 -395.4215 -8.3274084e-07 -8.1931721e-07 -4.0543776e-06 2.3754723e-06 -395.4215 0 17700 -395.4215 -395.4215 1.0302871e-09 2.5966439e-08 -4.3526825e-08 2.0651248e-08 -395.4215 0 17798 -395.4215 -395.4215 -1.810131e-09 -7.2693112e-10 -2.0745879e-09 -2.628874e-09 -395.4215 0 Loop time of 0.790414 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.4214679 -395.421495804 -395.421495804 Force two-norm initial, final = 0.0952282 4.67449e-12 Force max component initial, final = 0.0665279 3.15311e-12 Final line search alpha, max atom move = 1 3.15311e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.689 | 0.689 | 0.689 | 0.0 | 87.17 Neigh | 0.010465 | 0.010465 | 0.010465 | 0.0 | 1.32 Comm | 0.02255 | 0.02255 | 0.02255 | 0.0 | 2.85 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.09 Other | | 0.0675 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23759 ave 23759 max 23759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23759 Ave neighs/atom = 204.819 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17798 -395.41219 -395.41219 46.119505 34.838586 45.479344 58.040586 -395.41219 0 17800 -395.4122 -395.4122 -4.4483943 3.3405776 -3.5612962 -13.124464 -395.4122 0 17900 -395.41223 -395.41223 -0.10118246 -0.0049112746 0.20446883 -0.50310492 -395.41223 0 18000 -395.41223 -395.41223 -0.0024329165 0.034470531 -0.014936625 -0.026832655 -395.41223 0 18100 -395.41223 -395.41223 0.0063697522 0.015711296 -0.021713459 0.02511142 -395.41223 0 18200 -395.41223 -395.41223 -0.0011594859 0.00077709344 -0.0035997496 -0.00065580158 -395.41223 0 18300 -395.41223 -395.41223 4.8847905e-08 1.5189357e-07 -1.0065473e-07 9.5304871e-08 -395.41223 0 18400 -395.41223 -395.41223 1.0109617e-09 -3.9091762e-09 3.929852e-10 6.5490762e-09 -395.41223 0 18463 -395.41223 -395.41223 2.2278652e-09 -1.2697582e-09 3.2986128e-09 4.6547409e-09 -395.41223 0 Loop time of 0.665823 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.412194681 -395.412225934 -395.412225934 Force two-norm initial, final = 0.0989346 7.10604e-12 Force max component initial, final = 0.0696169 5.58327e-12 Final line search alpha, max atom move = 1 5.58327e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58028 | 0.58028 | 0.58028 | 0.0 | 87.15 Neigh | 0.00933 | 0.00933 | 0.00933 | 0.0 | 1.40 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.10 Other | | 0.05632 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 18 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 : 18463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18463 -395.4025 -395.4025 47.612722 35.579687 46.56833 60.690148 -395.4025 0 18500 -395.40253 -395.40253 -0.27983661 -0.37852881 0.0011849322 -0.46216594 -395.40253 0 18600 -395.40253 -395.40253 0.25701718 0.056148477 0.25549744 0.45940561 -395.40253 0 18700 -395.40253 -395.40253 0.53815097 0.16959524 0.21696076 1.2278969 -395.40253 0 18800 -395.40253 -395.40253 0.092277812 0.064879162 0.040686678 0.17126759 -395.40253 0 18900 -395.40253 -395.40253 0.00093371208 -0.0059348636 0.0044843169 0.0042516829 -395.40253 0 18922 -395.40253 -395.40253 0.0057142277 -0.018504947 -0.0082290092 0.043876639 -395.40253 0 Loop time of 0.533056 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.402497758 -395.402532869 -395.402532869 Force two-norm initial, final = 0.102418 5.81973e-05 Force max component initial, final = 0.072799 5.26321e-05 Final line search alpha, max atom move = 1 5.26321e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4587 | 0.4587 | 0.4587 | 0.0 | 86.05 Neigh | 0.011009 | 0.011009 | 0.011009 | 0.0 | 2.07 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.89 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.04733 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18922 -395.39242 -395.39242 49.006307 36.268344 47.278974 63.471601 -395.39242 0 19000 -395.39246 -395.39246 0.12524171 1.1834191 0.87669996 -1.684394 -395.39246 0 19100 -395.39246 -395.39246 -0.36827939 0.085294916 0.59909002 -1.7892231 -395.39246 0 19200 -395.39246 -395.39246 0.78162854 1.1553593 0.66819363 0.52133264 -395.39246 0 19300 -395.39246 -395.39246 -0.17383334 0.54301361 -0.25506108 -0.80945256 -395.39246 0 19400 -395.39246 -395.39246 0.0062136168 0.034623098 -0.037022862 0.021040614 -395.39246 0 19500 -395.39246 -395.39246 0.00011075392 0.0018643503 -0.002010198 0.00047810948 -395.39246 0 19600 -395.39246 -395.39246 1.9113144e-05 0.00073698738 -0.00019739869 -0.00048224926 -395.39246 0 19700 -395.39246 -395.39246 5.1965981e-08 -1.2095399e-07 -5.8078067e-08 3.3493e-07 -395.39246 0 19790 -395.39246 -395.39246 4.2178234e-08 3.5412397e-08 7.5161049e-08 1.5961256e-08 -395.39246 0 Loop time of 0.90104 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392421144 -395.392460731 -395.392460731 Force two-norm initial, final = 0.105768 1.01954e-10 Force max component initial, final = 0.0761399 9.01661e-11 Final line search alpha, max atom move = 1 9.01661e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79105 | 0.79105 | 0.79105 | 0.0 | 87.79 Neigh | 0.0056262 | 0.0056262 | 0.0056262 | 0.0 | 0.62 Comm | 0.025429 | 0.025429 | 0.025429 | 0.0 | 2.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.11 Other | | 0.07781 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23959 ave 23959 max 23959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23959 Ave neighs/atom = 206.543 Neighbor list builds = 12 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 : 19790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19790 -395.38202 -395.38202 50.324528 37.044736 47.677436 66.251411 -395.38202 0 19800 -395.38205 -395.38205 27.305696 34.546837 4.1465336 43.223717 -395.38205 0 19900 -395.38206 -395.38206 -0.019218904 -0.2594415 0.057479792 0.144305 -395.38206 0 20000 -395.38206 -395.38206 -0.0020251745 0.0070194344 -0.081874599 0.068779642 -395.38206 0 20100 -395.38206 -395.38206 -0.0024751112 -0.002255305 0.00028915518 -0.0054591836 -395.38206 0 20200 -395.38206 -395.38206 6.7220145e-07 1.5979059e-05 7.6115055e-06 -2.157396e-05 -395.38206 0 20300 -395.38206 -395.38206 1.5762008e-08 2.4521744e-08 9.4219656e-09 1.3342314e-08 -395.38206 0 20400 -395.38206 -395.38206 1.9212782e-10 -6.5759911e-09 -1.3084594e-09 8.460834e-09 -395.38206 0 20439 -395.38206 -395.38206 -6.1800562e-10 -3.0345282e-10 5.4777879e-10 -2.0983428e-09 -395.38206 0 Loop time of 0.713903 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.382017433 -395.382062163 -395.382062163 Force two-norm initial, final = 0.108992 3.47779e-12 Force max component initial, final = 0.0794793 2.51736e-12 Final line search alpha, max atom move = 1 2.51736e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61985 | 0.61985 | 0.61985 | 0.0 | 86.82 Neigh | 0.010312 | 0.010312 | 0.010312 | 0.0 | 1.44 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 2.86 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.06251 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 18 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 : 20439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20439 -395.37135 -395.37135 51.591269 37.893206 47.771957 69.108645 -395.37135 0 20500 -395.3714 -395.3714 4.0011406 5.4064254 4.8050255 1.7919708 -395.3714 0 20600 -395.3714 -395.3714 0.47635675 0.042101304 0.93899435 0.4479746 -395.3714 0 20700 -395.3714 -395.3714 0.41689514 0.90395746 0.55346813 -0.20674016 -395.3714 0 20800 -395.3714 -395.3714 0.19694843 0.83685412 -0.63473141 0.38872258 -395.3714 0 20900 -395.3714 -395.3714 0.047710346 0.00050620513 0.11757382 0.025051015 -395.3714 0 21000 -395.3714 -395.3714 0.0088984144 0.015736724 0.0091848531 0.0017736665 -395.3714 0 21100 -395.3714 -395.3714 0.00046096161 0.001215498 0.00098078198 -0.00081339518 -395.3714 0 21200 -395.3714 -395.3714 -2.0047068e-05 -4.1188133e-05 -3.5634641e-05 1.668157e-05 -395.3714 0 21300 -395.3714 -395.3714 5.7899463e-10 -2.8911841e-10 1.5232599e-09 5.0284236e-10 -395.3714 0 21334 -395.3714 -395.3714 1.2421053e-08 7.2022129e-09 2.8154562e-08 1.9063855e-09 -395.3714 0 Loop time of 0.925084 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.371346976 -395.371397534 -395.371397534 Force two-norm initial, final = 0.112165 3.57844e-11 Force max component initial, final = 0.0829122 3.37798e-11 Final line search alpha, max atom move = 1 3.37798e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80998 | 0.80998 | 0.80998 | 0.0 | 87.56 Neigh | 0.0081937 | 0.0081937 | 0.0081937 | 0.0 | 0.89 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 2.84 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.07958 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23972 ave 23972 max 23972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23972 Ave neighs/atom = 206.655 Neighbor list builds = 18 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 : 21334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21334 -395.36048 -395.36048 52.768073 38.812481 47.609187 71.88255 -395.36048 0 21400 -395.36053 -395.36053 1.6510645 -3.4353191 4.0777382 4.3107745 -395.36053 0 21500 -395.36053 -395.36053 0.23248064 0.24636319 0.53005261 -0.078973894 -395.36053 0 21600 -395.36053 -395.36053 0.28119582 0.52459802 0.15960788 0.15938157 -395.36053 0 21700 -395.36053 -395.36053 0.070572851 -0.057058092 0.308611 -0.039834353 -395.36053 0 21800 -395.36053 -395.36053 -0.0079510471 -0.038851702 -0.016061924 0.031060484 -395.36053 0 21900 -395.36053 -395.36053 -0.0013985776 -0.00011589816 0.0006314308 -0.0047112653 -395.36053 0 22000 -395.36053 -395.36053 -0.00062253339 -0.00054384604 -0.00084040553 -0.0004833486 -395.36053 0 22100 -395.36053 -395.36053 -3.5694292e-07 -1.1342343e-06 -1.2775932e-06 1.3409987e-06 -395.36053 0 22200 -395.36053 -395.36053 2.770952e-08 1.0740815e-07 -4.8220952e-08 2.3941365e-08 -395.36053 0 22300 -395.36053 -395.36053 -2.9229472e-08 -3.1918504e-08 -2.1144589e-08 -3.4625322e-08 -395.36053 0 22400 -395.36053 -395.36053 2.4214524e-09 1.4191382e-09 2.7091945e-09 3.1360244e-09 -395.36053 0 22414 -395.36053 -395.36053 5.622178e-10 9.6650722e-10 -3.227358e-10 1.042882e-09 -395.36053 0 Loop time of 1.11026 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360476548 -395.360533422 -395.360533422 Force two-norm initial, final = 0.115176 2.44283e-12 Force max component initial, final = 0.0862459 1.25129e-12 Final line search alpha, max atom move = 1 1.25129e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97204 | 0.97204 | 0.97204 | 0.0 | 87.55 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 1.05 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 2.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.09 Other | | 0.09409 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22414 -395.34948 -395.34948 53.773196 39.701565 47.238261 74.379763 -395.34948 0 22500 -395.34954 -395.34954 -1.724262 -2.8127346 -1.3856752 -0.97437604 -395.34954 0 22600 -395.34954 -395.34954 -0.78121301 -0.9698981 -0.2023119 -1.171429 -395.34954 0 22700 -395.34954 -395.34954 -0.94424677 -1.3313184 -1.2332835 -0.26813845 -395.34954 0 22800 -395.34954 -395.34954 -0.026099071 0.071701649 0.081937879 -0.23193674 -395.34954 0 22900 -395.34954 -395.34954 -0.0033739115 -0.031679396 -0.01537467 0.036932331 -395.34954 0 23000 -395.34954 -395.34954 -0.0077792154 -0.0074567228 -0.0080236279 -0.0078572955 -395.34954 0 23100 -395.34954 -395.34954 2.3763886e-05 0.00018411311 9.9003831e-05 -0.00021182528 -395.34954 0 23200 -395.34954 -395.34954 -1.6309101e-08 5.2039504e-09 1.1501711e-07 -1.6914836e-07 -395.34954 0 23300 -395.34954 -395.34954 -6.4157934e-08 -3.3989512e-08 -8.8631344e-08 -6.9852944e-08 -395.34954 0 23400 -395.34954 -395.34954 -7.4068953e-09 -7.3360358e-09 -7.1019308e-09 -7.7827193e-09 -395.34954 0 23439 -395.34954 -395.34954 1.1022737e-10 -1.2093102e-09 -4.9473886e-09 6.487381e-09 -395.34954 0 Loop time of 1.04456 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.349476859 -395.349540073 -395.349540073 Force two-norm initial, final = 0.117821 1.14163e-11 Force max component initial, final = 0.0892481 7.78435e-12 Final line search alpha, max atom move = 1 7.78435e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91493 | 0.91493 | 0.91493 | 0.0 | 87.59 Neigh | 0.010041 | 0.010041 | 0.010041 | 0.0 | 0.96 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 2.82 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.09 Other | | 0.08896 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 Neighbor list builds = 22 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 : 23439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23439 -395.33842 -395.33842 54.441064 40.348716 46.688833 76.285643 -395.33842 0 23500 -395.33849 -395.33849 0.039246997 0.73959537 -1.0719989 0.45014455 -395.33849 0 23600 -395.33849 -395.33849 -0.014107918 0.021228894 -0.11004585 0.0464932 -395.33849 0 23700 -395.33849 -395.33849 -0.00066555532 -0.001269855 -0.0011401228 0.00041331179 -395.33849 0 23774 -395.33849 -395.33849 -7.1984514e-05 -9.40649e-05 -4.0977495e-05 -8.0911148e-05 -395.33849 0 Loop time of 0.349043 on 1 procs for 335 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.338418662 -395.338487354 -395.338487354 Force two-norm initial, final = 0.119703 1.80752e-07 Force max component initial, final = 0.0915415 1.12883e-07 Final line search alpha, max atom move = 1 1.12883e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29935 | 0.29935 | 0.29935 | 0.0 | 85.76 Neigh | 0.0099967 | 0.0099967 | 0.0099967 | 0.0 | 2.86 Comm | 0.010121 | 0.010121 | 0.010121 | 0.0 | 2.90 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.09 Other | | 0.02918 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 22 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 : 23774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23774 -395.32737 -395.32737 54.512759 40.405825 45.983058 77.149395 -395.32737 0 23800 -395.32743 -395.32743 8.7893712 3.6683866 0.58667967 22.113047 -395.32743 0 23900 -395.32744 -395.32744 -0.50517695 -0.21024986 -0.86786794 -0.43741306 -395.32744 0 24000 -395.32744 -395.32744 -0.87734174 -0.4713154 -1.0961507 -1.0645591 -395.32744 0 24100 -395.32744 -395.32744 -0.27991499 -0.493453 -0.20846004 -0.13783193 -395.32744 0 24200 -395.32744 -395.32744 0.019967444 0.027299236 0.0075842832 0.025018813 -395.32744 0 24300 -395.32744 -395.32744 -0.00027427348 0.00063746112 -0.0013568857 -0.00010339585 -395.32744 0 24400 -395.32744 -395.32744 -1.4175567e-05 -1.2090766e-05 -1.8007364e-05 -1.242857e-05 -395.32744 0 24500 -395.32744 -395.32744 -1.1630085e-06 -3.7282184e-06 -3.2408734e-06 3.4800663e-06 -395.32744 0 24600 -395.32744 -395.32744 -3.3173101e-09 -5.1007438e-09 -3.0637798e-09 -1.7874065e-09 -395.32744 0 24688 -395.32744 -395.32744 -6.9709569e-10 -4.3686569e-09 1.8952578e-09 3.8211201e-10 -395.32744 0 Loop time of 0.980426 on 1 procs for 914 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.327366902 -395.327438878 -395.327438878 Force two-norm initial, final = 0.120211 6.25794e-12 Force max component initial, final = 0.0925848 5.24302e-12 Final line search alpha, max atom move = 1 5.24302e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85214 | 0.85214 | 0.85214 | 0.0 | 86.92 Neigh | 0.015592 | 0.015592 | 0.015592 | 0.0 | 1.59 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 2.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.09 Other | | 0.08383 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24054 ave 24054 max 24054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24054 Ave neighs/atom = 207.362 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 : 24688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24688 -395.31637 -395.31637 53.645166 39.392744 45.136749 76.406006 -395.31637 0 24700 -395.31643 -395.31643 -6.3165691 -5.5016192 -8.7146829 -4.7334053 -395.31643 0 24800 -395.31644 -395.31644 -0.61883027 -0.4176383 2.271938 -3.7107905 -395.31644 0 24900 -395.31644 -395.31644 0.028265949 -0.043859142 0.022395725 0.10626127 -395.31644 0 25000 -395.31644 -395.31644 0.10717019 0.052429345 0.14777368 0.12130756 -395.31644 0 25039 -395.31644 -395.31644 -0.040049387 -0.054557403 -0.034940062 -0.030650695 -395.31644 0 Loop time of 0.369793 on 1 procs for 351 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.316373024 -395.316444679 -395.316444679 Force two-norm initial, final = 0.11855 9.36964e-05 Force max component initial, final = 0.0916995 6.54817e-05 Final line search alpha, max atom move = 1 6.54817e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31371 | 0.31371 | 0.31371 | 0.0 | 84.83 Neigh | 0.014168 | 0.014168 | 0.014168 | 0.0 | 3.83 Comm | 0.010877 | 0.010877 | 0.010877 | 0.0 | 2.94 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.09 Other | | 0.03064 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24011 ave 24011 max 24011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24011 Ave neighs/atom = 206.991 Neighbor list builds = 30 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 : 25039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25039 -395.30547 -395.30547 52.02908 37.513421 44.12286 74.450958 -395.30547 0 25100 -395.30554 -395.30554 0.17885171 1.7203954 -1.2486534 0.064813122 -395.30554 0 25200 -395.30554 -395.30554 0.20742246 0.27412944 0.0029636924 0.34517424 -395.30554 0 25300 -395.30554 -395.30554 -0.00013207608 -0.0015271318 -0.0017752066 0.0029061101 -395.30554 0 25400 -395.30554 -395.30554 2.1469576e-07 2.3867347e-06 1.8456509e-07 -1.9272126e-06 -395.30554 0 25500 -395.30554 -395.30554 7.9017567e-10 1.0813103e-09 4.8894257e-09 -3.600209e-09 -395.30554 0 25583 -395.30554 -395.30554 -6.3704541e-10 -7.7967438e-10 -2.5379656e-10 -8.7766529e-10 -395.30554 0 Loop time of 0.580022 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 = -395.30547063 -395.305539904 -395.305539904 Force two-norm initial, final = 0.1152 1.9632e-12 Force max component initial, final = 0.0893598 1.05344e-12 Final line search alpha, max atom move = 1 1.05344e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50046 | 0.50046 | 0.50046 | 0.0 | 86.28 Neigh | 0.012527 | 0.012527 | 0.012527 | 0.0 | 2.16 Comm | 0.016753 | 0.016753 | 0.016753 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.09 Other | | 0.04963 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 24 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 : 25583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25583 -395.29469 -395.29469 50.168123 35.409408 43.059942 72.03502 -395.29469 0 25600 -395.29474 -395.29474 6.5001902 -5.826382 21.028173 4.2987796 -395.29474 0 25700 -395.29475 -395.29475 0.051018617 0.13778819 -0.059462606 0.074730268 -395.29475 0 25800 -395.29475 -395.29475 0.063380559 0.046729408 -0.001822282 0.14523455 -395.29475 0 25900 -395.29475 -395.29475 6.4450093e-05 -0.00017160007 0.00026371574 0.00010123461 -395.29475 0 25942 -395.29475 -395.29475 -6.7565981e-06 -7.1106475e-05 6.6381341e-05 -1.554466e-05 -395.29475 0 Loop time of 0.40379 on 1 procs for 359 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.294687981 -395.294753798 -395.294753798 Force two-norm initial, final = 0.111267 1.39884e-07 Force max component initial, final = 0.0864664 8.53569e-08 Final line search alpha, max atom move = 1 8.53569e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34285 | 0.34285 | 0.34285 | 0.0 | 84.91 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 3.40 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 2.96 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.10 Other | | 0.03479 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25942 -395.28405 -395.28405 47.692088 32.56501 41.856292 68.65496 -395.28405 0 26000 -395.28411 -395.28411 0.27557743 -0.22376504 0.11377031 0.93672701 -395.28411 0 26100 -395.28411 -395.28411 -0.19017866 -0.068982641 -0.25702474 -0.24452861 -395.28411 0 26200 -395.28411 -395.28411 0.31487006 0.34257801 0.32275619 0.27927597 -395.28411 0 26300 -395.28411 -395.28411 -0.011403112 -0.013525781 -0.013503031 -0.0071805247 -395.28411 0 26400 -395.28411 -395.28411 -5.335013e-08 -6.3749391e-06 -2.0776175e-06 8.2925062e-06 -395.28411 0 26500 -395.28411 -395.28411 -1.8005092e-08 -2.7581721e-08 6.9653192e-08 -9.6086747e-08 -395.28411 0 26600 -395.28411 -395.28411 -1.5521843e-09 -1.5299742e-09 -2.5493064e-09 -5.772722e-10 -395.28411 0 26651 -395.28411 -395.28411 2.0843407e-09 1.5995009e-09 7.0860522e-10 3.944916e-09 -395.28411 0 Loop time of 1.12647 on 1 procs for 709 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.284047413 -395.284107445 -395.284107445 Force two-norm initial, final = 0.105968 5.25279e-12 Force max component initial, final = 0.0824151 4.73566e-12 Final line search alpha, max atom move = 1 4.73566e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96963 | 0.96963 | 0.96963 | 0.0 | 86.08 Neigh | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 0.46 Comm | 0.0624 | 0.0624 | 0.0624 | 0.0 | 5.54 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.07 Other | | 0.08833 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 12 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 : 26651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26651 -395.27356 -395.27356 44.547654 28.877238 40.549374 64.216351 -395.27356 0 26700 -395.27361 -395.27361 -1.7755879 -0.060095079 -1.8331463 -3.4335224 -395.27361 0 26800 -395.27361 -395.27361 -0.61721091 -0.9944443 -0.84702192 -0.010166518 -395.27361 0 26900 -395.27361 -395.27361 -0.76852401 -1.2443477 -0.60711395 -0.45411043 -395.27361 0 27000 -395.27361 -395.27361 -0.4963779 -0.21538571 -0.66320417 -0.61054384 -395.27361 0 27100 -395.27361 -395.27361 0.0089262235 0.00069569266 0.00043094817 0.02565203 -395.27361 0 27200 -395.27361 -395.27361 4.4351604e-05 0.00019634576 1.7471345e-05 -8.0762296e-05 -395.27361 0 27239 -395.27361 -395.27361 1.4371957e-05 -0.00037373404 -0.00023905463 0.00065590454 -395.27361 0 Loop time of 0.773094 on 1 procs for 588 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273557448 -395.273609426 -395.273609426 Force two-norm initial, final = 0.0992132 9.53428e-07 Force max component initial, final = 0.0770921 7.87431e-07 Final line search alpha, max atom move = 1 7.87431e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65796 | 0.65796 | 0.65796 | 0.0 | 85.11 Neigh | 0.02888 | 0.02888 | 0.02888 | 0.0 | 3.74 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.38 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.08 Other | | 0.06714 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24061 ave 24061 max 24061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24061 Ave neighs/atom = 207.422 Neighbor list builds = 27 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 : 27239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27239 -395.26322 -395.26322 41.473218 25.296961 39.13889 59.983804 -395.26322 0 27300 -395.26326 -395.26326 0.97910066 0.99952172 0.89390742 1.0438728 -395.26326 0 27400 -395.26327 -395.26327 0.17660151 0.15519927 0.1272535 0.24735176 -395.26327 0 27500 -395.26327 -395.26327 0.050133959 0.089427207 0.1412719 -0.080297234 -395.26327 0 27600 -395.26327 -395.26327 0.53926214 0.2130292 0.38428385 1.0204734 -395.26327 0 27700 -395.26327 -395.26327 0.1513223 0.21249523 0.19441255 0.047059131 -395.26327 0 27800 -395.26327 -395.26327 0.016601907 0.0048991478 -0.0035135936 0.048420166 -395.26327 0 27900 -395.26327 -395.26327 0.0031232478 0.005302342 -0.0014783882 0.0055457896 -395.26327 0 28000 -395.26327 -395.26327 0.0034618985 0.0050549738 0.0018571699 0.0034735518 -395.26327 0 28100 -395.26327 -395.26327 -5.8849479e-05 -3.975488e-05 -9.4336636e-05 -4.2456922e-05 -395.26327 0 28194 -395.26327 -395.26327 -2.0076254e-05 -2.2783864e-05 -1.844965e-05 -1.8995249e-05 -395.26327 0 Loop time of 1.20364 on 1 procs for 955 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263220607 -395.263265488 -395.263265488 Force two-norm initial, final = 0.0927136 4.21903e-08 Force max component initial, final = 0.0720156 2.73555e-08 Final line search alpha, max atom move = 1 2.73555e-08 Iterations, force evaluations = 955 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 86.98 Neigh | 0.011488 | 0.011488 | 0.011488 | 0.0 | 0.95 Comm | 0.044448 | 0.044448 | 0.044448 | 0.0 | 3.69 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.08 Other | | 0.09961 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 24 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 : 28194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28194 -395.25305 -395.25305 38.606232 22.021335 37.629213 56.168149 -395.25305 0 28200 -395.25307 -395.25307 7.5778786 -5.9163593 13.194011 15.455984 -395.25307 0 28300 -395.25309 -395.25309 -1.0649419 -1.2541446 -1.8957501 -0.044931082 -395.25309 0 28400 -395.25309 -395.25309 -0.35089343 0.094642924 -0.39559076 -0.75173247 -395.25309 0 28500 -395.25309 -395.25309 -0.44493806 -0.79058965 -0.60016635 0.05594183 -395.25309 0 28600 -395.25309 -395.25309 -0.14322174 -0.57779652 0.2866729 -0.1385416 -395.25309 0 28700 -395.25309 -395.25309 -0.0036935557 0.0015996013 -0.0092749873 -0.0034052812 -395.25309 0 28800 -395.25309 -395.25309 -0.00033212192 -0.00017400571 -0.00047825576 -0.00034410429 -395.25309 0 28900 -395.25309 -395.25309 0.00023163495 0.00026361699 0.00026314577 0.00016814208 -395.25309 0 29000 -395.25309 -395.25309 1.2282161e-07 1.953798e-07 -3.0738591e-07 4.8047093e-07 -395.25309 0 29020 -395.25309 -395.25309 -3.4344014e-08 -4.070757e-08 -2.7134609e-08 -3.5189864e-08 -395.25309 0 Loop time of 0.867339 on 1 procs for 826 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253047764 -395.253086779 -395.253086779 Force two-norm initial, final = 0.0867553 7.40636e-11 Force max component initial, final = 0.0674387 4.88785e-11 Final line search alpha, max atom move = 1 4.88785e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76161 | 0.76161 | 0.76161 | 0.0 | 87.81 Neigh | 0.0071061 | 0.0071061 | 0.0071061 | 0.0 | 0.82 Comm | 0.024327 | 0.024327 | 0.024327 | 0.0 | 2.80 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.07332 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24068 ave 24068 max 24068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24068 Ave neighs/atom = 207.483 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29020 -395.24306 -395.24306 35.91976 19.029197 36.024874 52.705208 -395.24306 0 29100 -395.24309 -395.24309 -1.625863 0.79498588 -2.6209534 -3.0516216 -395.24309 0 29200 -395.24309 -395.24309 -0.44888436 -0.90113624 -0.22669534 -0.21882151 -395.24309 0 29300 -395.24309 -395.24309 -0.010349553 -0.0063969701 0.0081805798 -0.032832269 -395.24309 0 29400 -395.24309 -395.24309 -0.012996421 -0.010762967 -0.010680167 -0.017546128 -395.24309 0 29500 -395.24309 -395.24309 -1.2418921e-07 -1.7187894e-07 -1.7157799e-07 -2.9110693e-08 -395.24309 0 29600 -395.24309 -395.24309 -8.1356469e-11 2.1265997e-09 2.1705374e-10 -2.5877229e-09 -395.24309 0 29615 -395.24309 -395.24309 -3.6943885e-09 -2.9753165e-09 3.5547473e-09 -1.1662596e-08 -395.24309 0 Loop time of 0.8208 on 1 procs for 595 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.243055017 -395.243089117 -395.243089117 Force two-norm initial, final = 0.0812529 1.5696e-11 Force max component initial, final = 0.0632845 1.40038e-11 Final line search alpha, max atom move = 1 1.40038e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71806 | 0.71806 | 0.71806 | 0.0 | 87.48 Neigh | 0.0070174 | 0.0070174 | 0.0070174 | 0.0 | 0.85 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 2.31 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Other | | 0.07597 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24060 ave 24060 max 24060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24060 Ave neighs/atom = 207.414 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29615 -395.23326 -395.23326 33.39149 16.30349 34.331505 49.539476 -395.23326 0 29700 -395.23329 -395.23329 -0.16185624 0.037874965 -0.57398977 0.050546079 -395.23329 0 29800 -395.23329 -395.23329 -0.16755705 0.20804519 -0.40508437 -0.30563198 -395.23329 0 29900 -395.23329 -395.23329 -0.15532997 -0.31811992 -0.2636187 0.1157487 -395.23329 0 30000 -395.23329 -395.23329 0.085473153 -0.12473488 0.54416952 -0.16301518 -395.23329 0 30100 -395.23329 -395.23329 -5.5042141e-06 0.00010002276 -0.00020057056 8.4035162e-05 -395.23329 0 30200 -395.23329 -395.23329 4.5504826e-06 -4.5020807e-06 -2.7425089e-06 2.0896038e-05 -395.23329 0 30300 -395.23329 -395.23329 5.393547e-07 2.141533e-07 -1.6777158e-06 3.0816267e-06 -395.23329 0 30361 -395.23329 -395.23329 7.4275369e-09 1.575516e-08 -3.181018e-09 9.7084687e-09 -395.23329 0 Loop time of 1.30091 on 1 procs for 746 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.233261972 -395.2332919 -395.2332919 Force two-norm initial, final = 0.0761341 4.12126e-11 Force max component initial, final = 0.0594865 1.89196e-11 Final line search alpha, max atom move = 1 1.89196e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1312 | 1.1312 | 1.1312 | 0.0 | 86.95 Neigh | 0.0091271 | 0.0091271 | 0.0091271 | 0.0 | 0.70 Comm | 0.03635 | 0.03635 | 0.03635 | 0.0 | 2.79 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1233 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30361 -395.22369 -395.22369 31.002768 13.828477 32.55465 46.625179 -395.22369 0 30400 -395.22371 -395.22371 -1.5312619 -2.5843742 -1.8523781 -0.15703341 -395.22371 0 30500 -395.22372 -395.22372 -0.28105319 -0.38785158 -0.45635848 0.0010504984 -395.22372 0 30600 -395.22372 -395.22372 -0.045476027 -0.04676084 -0.068073997 -0.021593245 -395.22372 0 30700 -395.22372 -395.22372 -0.023612503 -0.017032313 -0.052179197 -0.0016259979 -395.22372 0 30800 -395.22372 -395.22372 -0.00064727024 -0.0018002205 -0.0020854685 0.0019438783 -395.22372 0 30816 -395.22372 -395.22372 -0.00032803176 0.0003270213 -0.00078752828 -0.00052358831 -395.22372 0 Loop time of 0.512852 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.22369084 -395.223717181 -395.223717181 Force two-norm initial, final = 0.0713385 1.22721e-06 Force max component initial, final = 0.0559899 9.45735e-07 Final line search alpha, max atom move = 1 9.45735e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44788 | 0.44788 | 0.44788 | 0.0 | 87.33 Neigh | 0.0056977 | 0.0056977 | 0.0056977 | 0.0 | 1.11 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 2.81 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.09 Other | | 0.04428 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30816 -395.21437 -395.21437 28.737209 11.589518 30.698974 43.923133 -395.21437 0 30900 -395.21439 -395.21439 0.75120243 0.83129392 1.4051233 0.017190057 -395.21439 0 31000 -395.21439 -395.21439 0.60097134 0.48166222 -0.0036642888 1.3249161 -395.21439 0 31100 -395.21439 -395.21439 0.2166667 0.53484025 -0.0045359299 0.11969579 -395.21439 0 31200 -395.21439 -395.21439 0.010188298 0.028154909 0.046375348 -0.043965363 -395.21439 0 31300 -395.21439 -395.21439 0.044541938 0.093192598 0.0117117 0.028721515 -395.21439 0 31400 -395.21439 -395.21439 0.0082377291 0.022484971 -0.0055513326 0.0077795493 -395.21439 0 31500 -395.21439 -395.21439 0.0064666179 0.0082178613 0.0031867412 0.007995251 -395.21439 0 31600 -395.21439 -395.21439 1.0103075e-07 5.6327171e-07 4.6359882e-07 -7.2377829e-07 -395.21439 0 31700 -395.21439 -395.21439 -2.9176059e-08 -6.4434237e-08 -6.7349844e-08 4.4255904e-08 -395.21439 0 31800 -395.21439 -395.21439 -9.8999025e-11 -1.2759341e-09 -2.7672989e-10 1.2556669e-09 -395.21439 0 31857 -395.21439 -395.21439 8.1835332e-10 1.3411517e-09 1.884064e-09 -7.7015569e-10 -395.21439 0 Loop time of 1.42337 on 1 procs for 1041 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214365667 -395.214388886 -395.214388886 Force two-norm initial, final = 0.0668145 3.25272e-12 Force max component initial, final = 0.0527476 2.26266e-12 Final line search alpha, max atom move = 1 2.26266e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 89.05 Neigh | 0.0042176 | 0.0042176 | 0.0042176 | 0.0 | 0.30 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 2.36 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.08 Other | | 0.1167 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31857 -395.20531 -395.20531 26.581605 9.5709137 28.772081 41.401822 -395.20531 0 31900 -395.20533 -395.20533 0.56052737 -3.9527752 5.3284778 0.30587948 -395.20533 0 32000 -395.20533 -395.20533 -0.00084793379 -0.047518752 0.08343033 -0.038455379 -395.20533 0 32100 -395.20533 -395.20533 0.0081854693 0.013192199 0.013933157 -0.0025689479 -395.20533 0 32200 -395.20533 -395.20533 -6.4979922e-05 -0.0012222843 -0.00090052126 0.0019278658 -395.20533 0 32300 -395.20533 -395.20533 1.4252663e-08 6.0221545e-06 -5.4803545e-06 -4.9904199e-07 -395.20533 0 32400 -395.20533 -395.20533 -7.8184605e-09 -2.9777139e-08 6.906799e-09 -5.8504121e-10 -395.20533 0 32500 -395.20533 -395.20533 1.1755159e-09 9.7181733e-10 1.5754457e-09 9.7928473e-10 -395.20533 0 32590 -395.20533 -395.20533 9.6183856e-10 1.3762901e-09 -5.3472929e-10 2.0439549e-09 -395.20533 0 Loop time of 0.848868 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205311666 -395.205332141 -395.205332141 Force two-norm initial, final = 0.0625214 3.33797e-12 Force max component initial, final = 0.049722 2.45473e-12 Final line search alpha, max atom move = 1 2.45473e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74585 | 0.74585 | 0.74585 | 0.0 | 87.86 Neigh | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.39 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.78 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.07513 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32590 -395.19655 -395.19655 24.522241 7.7588203 26.776654 39.031248 -395.19655 0 32600 -395.19657 -395.19657 -15.101452 -11.751134 -27.424322 -6.1289014 -395.19657 0 32700 -395.19657 -395.19657 0.058889799 0.026585869 0.070045352 0.080038177 -395.19657 0 32800 -395.19657 -395.19657 -0.001158678 -0.00091483096 -0.0013030059 -0.0012581971 -395.19657 0 32900 -395.19657 -395.19657 -4.7005211e-06 -3.8592421e-05 1.5766974e-05 8.7238837e-06 -395.19657 0 33000 -395.19657 -395.19657 1.821792e-07 2.3624491e-07 1.2158099e-08 2.9813458e-07 -395.19657 0 33100 -395.19657 -395.19657 1.5562827e-09 1.3956968e-09 -2.0070619e-09 5.2802131e-09 -395.19657 0 33178 -395.19657 -395.19657 -3.2586712e-10 -2.1738349e-10 -2.892644e-10 -4.7095347e-10 -395.19657 0 Loop time of 1.12331 on 1 procs for 588 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196554637 -395.196572672 -395.196572672 Force two-norm initial, final = 0.0584201 1.03775e-12 Force max component initial, final = 0.046877 5.65625e-13 Final line search alpha, max atom move = 1 5.65625e-13 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 90.78 Neigh | 0.0039093 | 0.0039093 | 0.0039093 | 0.0 | 0.35 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 2.12 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.07516 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33178 -395.18812 -395.18812 22.547773 6.1377832 24.718288 36.787247 -395.18812 0 33200 -395.18813 -395.18813 -8.226456 -11.621071 -1.2102727 -11.848024 -395.18813 0 33300 -395.18814 -395.18814 0.06704146 0.066388099 0.066849141 0.06788714 -395.18814 0 33400 -395.18814 -395.18814 0.00011662749 0.00044186209 9.6586314e-05 -0.00018856595 -395.18814 0 33500 -395.18814 -395.18814 -0.00034175539 5.5519576e-05 -0.00043937881 -0.00064140695 -395.18814 0 33600 -395.18814 -395.18814 -9.9468664e-08 -1.3466818e-07 -3.1249407e-08 -1.3248841e-07 -395.18814 0 33700 -395.18814 -395.18814 -3.5547729e-09 -2.8113595e-08 2.4021549e-08 -6.5722733e-09 -395.18814 0 33800 -395.18814 -395.18814 -2.6938782e-09 -2.4569368e-09 -6.2402182e-09 6.1552038e-10 -395.18814 0 33894 -395.18814 -395.18814 2.0965677e-10 5.1635905e-10 1.2332e-10 -1.0708746e-11 -395.18814 0 Loop time of 0.828354 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 = -395.188120452 -395.188136297 -395.188136297 Force two-norm initial, final = 0.0544809 1.0565e-12 Force max component initial, final = 0.0441837 6.20205e-13 Final line search alpha, max atom move = 1 6.20205e-13 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72701 | 0.72701 | 0.72701 | 0.0 | 87.77 Neigh | 0.0046561 | 0.0046561 | 0.0046561 | 0.0 | 0.56 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 2.78 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07262 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33894 -395.18003 -395.18003 20.647329 4.6922675 22.601542 34.648178 -395.18003 0 33900 -395.18004 -395.18004 -11.495903 -26.93819 -11.508334 3.9588142 -395.18004 0 34000 -395.18005 -395.18005 0.87202166 1.4212192 0.54697802 0.64786776 -395.18005 0 34100 -395.18005 -395.18005 0.19052617 0.15276369 0.11607078 0.30274406 -395.18005 0 34200 -395.18005 -395.18005 0.12779086 0.11720488 0.15539614 0.11077156 -395.18005 0 34300 -395.18005 -395.18005 -0.0019010367 0.0088660979 -0.013924093 -0.0006451147 -395.18005 0 34400 -395.18005 -395.18005 0.00022403426 8.2037232e-05 -0.0001812349 0.00077130046 -395.18005 0 34500 -395.18005 -395.18005 -0.0001998422 -0.00039536694 -0.00030586486 0.00010170519 -395.18005 0 34600 -395.18005 -395.18005 3.07295e-05 3.071747e-05 3.0557304e-05 3.0913727e-05 -395.18005 0 34700 -395.18005 -395.18005 1.8294813e-09 2.4746719e-09 6.0165803e-11 2.9536061e-09 -395.18005 0 34784 -395.18005 -395.18005 -1.3764505e-10 -1.9607632e-10 3.1091565e-10 -5.277745e-10 -395.18005 0 Loop time of 1.10709 on 1 procs for 890 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.180034598 -395.180048463 -395.180048463 Force two-norm initial, final = 0.0506788 1.97431e-12 Force max component initial, final = 0.0416161 6.33915e-13 Final line search alpha, max atom move = 1 6.33915e-13 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98288 | 0.98288 | 0.98288 | 0.0 | 88.78 Neigh | 0.0070035 | 0.0070035 | 0.0070035 | 0.0 | 0.63 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 2.55 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.09 Other | | 0.08782 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24044 ave 24044 max 24044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24044 Ave neighs/atom = 207.276 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34784 -395.17232 -395.17232 18.810617 3.4060326 20.430803 32.595014 -395.17232 0 34800 -395.17233 -395.17233 4.2340244 4.0138266 4.062366 4.6258805 -395.17233 0 34900 -395.17233 -395.17233 0.088399595 0.083067292 0.095432815 0.086698678 -395.17233 0 35000 -395.17233 -395.17233 -0.00043227609 -0.0085782109 0.0017034604 0.0055779223 -395.17233 0 35100 -395.17233 -395.17233 0.0001614427 0.00066159078 -0.0008332854 0.00065602272 -395.17233 0 35200 -395.17233 -395.17233 9.9491012e-06 1.108951e-05 8.182192e-06 1.0575602e-05 -395.17233 0 35300 -395.17233 -395.17233 8.732157e-09 6.3533968e-08 -6.5612948e-09 -3.0776203e-08 -395.17233 0 35400 -395.17233 -395.17233 1.9485598e-10 4.0917644e-10 3.5389247e-10 -1.7850098e-10 -395.17233 0 35464 -395.17233 -395.17233 1.8686023e-09 2.6594698e-09 1.3651853e-09 1.5811518e-09 -395.17233 0 Loop time of 0.76207 on 1 procs for 680 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172321788 -395.172333851 -395.172333851 Force two-norm initial, final = 0.0469943 4.17479e-12 Force max component initial, final = 0.0391514 3.19454e-12 Final line search alpha, max atom move = 1 3.19454e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6762 | 0.6762 | 0.6762 | 0.0 | 88.73 Neigh | 0.0050941 | 0.0050941 | 0.0050941 | 0.0 | 0.67 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 2.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.06026 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 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 : 35464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35464 -395.16501 -395.16501 17.027473 2.2616855 18.2102 30.610535 -395.16501 0 35500 -395.16502 -395.16502 2.1075236 2.1414507 3.1512416 1.0298786 -395.16502 0 35600 -395.16502 -395.16502 -0.018258368 -0.021554138 -0.01676661 -0.016454356 -395.16502 0 35700 -395.16502 -395.16502 -0.00024149219 -0.00011197336 -0.00030342138 -0.00030908183 -395.16502 0 35800 -395.16502 -395.16502 -1.8458762e-08 -3.3202146e-06 3.6336922e-06 -3.6885381e-07 -395.16502 0 35900 -395.16502 -395.16502 1.67219e-09 -1.8450906e-08 2.3540098e-08 -7.2622113e-11 -395.16502 0 36000 -395.16502 -395.16502 2.3139486e-09 7.9671999e-09 3.0948183e-09 -4.1201724e-09 -395.16502 0 36100 -395.16502 -395.16502 9.940696e-09 1.4533949e-09 9.079013e-09 1.928968e-08 -395.16502 0 36200 -395.16502 -395.16502 2.8712944e-10 -4.5104142e-09 1.9018761e-09 3.4699265e-09 -395.16502 0 36300 -395.16502 -395.16502 2.4916889e-10 5.4552742e-10 -1.0158056e-10 3.035598e-10 -395.16502 0 36353 -395.16502 -395.16502 -3.6287743e-10 -3.8036743e-10 -5.1481697e-10 -1.9344788e-10 -395.16502 0 Loop time of 1.28856 on 1 procs for 889 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165005601 -395.165016015 -395.165016015 Force two-norm initial, final = 0.0434126 9.89666e-13 Force max component initial, final = 0.0367689 6.18404e-13 Final line search alpha, max atom move = 1 6.18404e-13 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 89.37 Neigh | 0.0066552 | 0.0066552 | 0.0066552 | 0.0 | 0.52 Comm | 0.028144 | 0.028144 | 0.028144 | 0.0 | 2.18 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.08 Other | | 0.1009 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36353 -395.15811 -395.15811 15.288608 1.2422738 15.943884 28.679667 -395.15811 0 36400 -395.15812 -395.15812 -0.0045978663 0.0078515313 -0.069496906 0.047851775 -395.15812 0 36500 -395.15812 -395.15812 0.057778817 0.077274772 -0.041422611 0.13748429 -395.15812 0 36600 -395.15812 -395.15812 0.00045441182 0.023264971 0.00083956003 -0.022741295 -395.15812 0 36660 -395.15812 -395.15812 0.0010845712 0.0015220638 -0.00022596664 0.0019576164 -395.15812 0 Loop time of 0.43564 on 1 procs for 307 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158108175 -395.15811708 -395.15811708 Force two-norm initial, final = 0.0399258 4.89233e-06 Force max component initial, final = 0.0344506 2.35153e-06 Final line search alpha, max atom move = 1 2.35153e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3868 | 0.3868 | 0.3868 | 0.0 | 88.79 Neigh | 0.0043359 | 0.0043359 | 0.0043359 | 0.0 | 1.00 Comm | 0.010508 | 0.010508 | 0.010508 | 0.0 | 2.41 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.08 Other | | 0.03358 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24028 ave 24028 max 24028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24028 Ave neighs/atom = 207.138 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36660 -395.15165 -395.15165 13.586253 0.33224224 13.6357 26.790817 -395.15165 0 36700 -395.15166 -395.15166 1.0863778 0.63128896 1.3812313 1.2466131 -395.15166 0 36800 -395.15166 -395.15166 -0.022380336 0.018483907 0.04392493 -0.12954985 -395.15166 0 36900 -395.15166 -395.15166 -0.090011738 -0.27177514 -0.12419997 0.1259399 -395.15166 0 37000 -395.15166 -395.15166 -0.037568594 -0.19420619 0.067285917 0.014214489 -395.15166 0 37100 -395.15166 -395.15166 -0.0080387121 -0.036066586 -0.0011502486 0.013100698 -395.15166 0 37200 -395.15166 -395.15166 -0.00010648059 -0.00051156212 0.0004049398 -0.00021281945 -395.15166 0 37300 -395.15166 -395.15166 9.9108321e-06 1.0021135e-05 1.0736432e-05 8.9749287e-06 -395.15166 0 37400 -395.15166 -395.15166 -3.8278111e-07 -4.4315942e-07 -4.4104282e-07 -2.6414108e-07 -395.15166 0 37500 -395.15166 -395.15166 -3.5928658e-09 -3.4187361e-09 -3.6245029e-09 -3.7353582e-09 -395.15166 0 37555 -395.15166 -395.15166 7.1433774e-10 -1.6672259e-09 -1.041607e-09 4.8518461e-09 -395.15166 0 Loop time of 1.55696 on 1 procs for 895 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151649937 -395.151657469 -395.151657469 Force two-norm initial, final = 0.0365343 6.46535e-12 Force max component initial, final = 0.0321826 5.82828e-12 Final line search alpha, max atom move = 1 5.82828e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 87.25 Neigh | 0.0065346 | 0.0065346 | 0.0065346 | 0.0 | 0.42 Comm | 0.045179 | 0.045179 | 0.045179 | 0.0 | 2.90 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.1455 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37555 -395.14565 -395.14565 11.908851 -0.49020256 11.29055 24.926206 -395.14565 0 37600 -395.14566 -395.14566 2.2674456 1.9492327 5.409929 -0.5568249 -395.14566 0 37700 -395.14566 -395.14566 0.59383604 -0.0054645775 0.90538283 0.88158986 -395.14566 0 37800 -395.14566 -395.14566 0.42926012 0.84986137 0.27630581 0.16161319 -395.14566 0 37900 -395.14566 -395.14566 0.098106084 0.15704981 0.043078845 0.094189591 -395.14566 0 38000 -395.14566 -395.14566 0.0042268361 -0.047941606 0.016718516 0.043903598 -395.14566 0 38100 -395.14566 -395.14566 -0.01293131 -0.023430586 -0.012607489 -0.0027558548 -395.14566 0 38121 -395.14566 -395.14566 0.018810712 0.015362832 0.021482246 0.019587059 -395.14566 0 Loop time of 0.978233 on 1 procs for 566 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145649415 -395.145655679 -395.145655679 Force two-norm initial, final = 0.0332395 4.13021e-05 Force max component initial, final = 0.0299434 2.58067e-05 Final line search alpha, max atom move = 1 2.58067e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84469 | 0.84469 | 0.84469 | 0.0 | 86.35 Neigh | 0.0050428 | 0.0050428 | 0.0050428 | 0.0 | 0.52 Comm | 0.029486 | 0.029486 | 0.029486 | 0.0 | 3.01 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.09827 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 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 : 38121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38121 -395.14012 -395.14012 10.269659 -1.2236417 8.933225 23.099393 -395.14012 0 38200 -395.14013 -395.14013 0.17031684 -0.0077050399 0.51224669 0.0064088595 -395.14013 0 38300 -395.14013 -395.14013 -0.16585319 -0.19375069 -0.056283056 -0.24752581 -395.14013 0 38400 -395.14013 -395.14013 0.070703674 0.1813739 0.052816821 -0.0220797 -395.14013 0 38500 -395.14013 -395.14013 -0.00028834383 0.00017543738 -0.00027958748 -0.0007608814 -395.14013 0 38600 -395.14013 -395.14013 -3.330958e-07 -4.1305825e-05 7.5494262e-05 -3.5187724e-05 -395.14013 0 38614 -395.14013 -395.14013 -0.00014218339 -0.00030347214 0.0001118227 -0.00023490072 -395.14013 0 Loop time of 0.534672 on 1 procs for 493 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14012294 -395.140128089 -395.140128089 Force two-norm initial, final = 0.0300938 4.81556e-07 Force max component initial, final = 0.0277495 3.64574e-07 Final line search alpha, max atom move = 1 3.64574e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47245 | 0.47245 | 0.47245 | 0.0 | 88.36 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.43 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 2.71 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04486 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24004 ave 24004 max 24004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24004 Ave neighs/atom = 206.931 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38614 -395.13508 -395.13508 8.6048506 -1.9309747 6.5044017 21.241125 -395.13508 0 38700 -395.13509 -395.13509 0.7683283 0.76348961 0.94799132 0.59350397 -395.13509 0 38800 -395.13509 -395.13509 -0.068336703 -0.0090904077 -0.28333648 0.087416774 -395.13509 0 38900 -395.13509 -395.13509 -0.10412295 -0.071873551 -0.13301647 -0.10747882 -395.13509 0 39000 -395.13509 -395.13509 0.021725367 0.010318864 0.013640557 0.041216682 -395.13509 0 39100 -395.13509 -395.13509 -3.1549305e-05 -2.6553277e-05 -4.0535256e-05 -2.7559383e-05 -395.13509 0 39200 -395.13509 -395.13509 3.0396778e-08 2.9088818e-07 -1.4436727e-07 -5.5330579e-08 -395.13509 0 39300 -395.13509 -395.13509 -1.7315105e-08 5.5585398e-10 -1.0418135e-08 -4.2083034e-08 -395.13509 0 39400 -395.13509 -395.13509 5.1372281e-09 4.170074e-09 6.3735325e-09 4.8680776e-09 -395.13509 0 39445 -395.13509 -395.13509 1.9662064e-10 1.0653667e-09 5.795754e-12 -4.8130055e-10 -395.13509 0 Loop time of 0.988596 on 1 procs for 831 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135084691 -395.1350888 -395.1350888 Force two-norm initial, final = 0.0270388 2.20137e-12 Force max component initial, final = 0.0255177 1.27989e-12 Final line search alpha, max atom move = 1 1.27989e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86811 | 0.86811 | 0.86811 | 0.0 | 87.81 Neigh | 0.003274 | 0.003274 | 0.003274 | 0.0 | 0.33 Comm | 0.04024 | 0.04024 | 0.04024 | 0.0 | 4.07 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.09 Other | | 0.07598 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 6 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 : 39445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39445 -395.13055 -395.13055 6.9633316 -2.5830332 4.0725199 19.400508 -395.13055 0 39500 -395.13055 -395.13055 -1.4104902 -0.77478094 -2.0324246 -1.4242651 -395.13055 0 39600 -395.13055 -395.13055 0.54318492 0.87509973 0.55030959 0.20414544 -395.13055 0 39700 -395.13055 -395.13055 -0.076239485 -0.33961056 0.19508712 -0.084195017 -395.13055 0 39800 -395.13055 -395.13055 -0.0057636379 -0.0054250568 0.0013935278 -0.013259385 -395.13055 0 39897 -395.13055 -395.13055 0.00071441629 0.00072948381 0.00069047041 0.00072329464 -395.13055 0 Loop time of 0.559807 on 1 procs for 452 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130546299 -395.130549517 -395.130549517 Force two-norm initial, final = 0.0242166 1.70853e-06 Force max component initial, final = 0.0233069 8.76386e-07 Final line search alpha, max atom move = 1 8.76386e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50491 | 0.50491 | 0.50491 | 0.0 | 90.19 Neigh | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.31 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 2.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.07 Other | | 0.0394 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39897 -395.12652 -395.12652 5.3205095 -3.2107955 1.6221154 17.550209 -395.12652 0 39900 -395.12652 -395.12652 1.1763989 1.2633223 1.339189 0.92668537 -395.12652 0 40000 -395.12652 -395.12652 0.00079919195 0.014083031 0.010618117 -0.022303572 -395.12652 0 40100 -395.12652 -395.12652 9.226458e-05 -0.00018538919 0.0071406178 -0.0066784349 -395.12652 0 40200 -395.12652 -395.12652 0.013622299 0.011868977 0.016273852 0.012724069 -395.12652 0 40300 -395.12652 -395.12652 7.1138141e-07 1.9667829e-05 -2.7469773e-05 9.9360881e-06 -395.12652 0 40400 -395.12652 -395.12652 8.6072438e-08 -6.2057322e-08 3.0186475e-07 1.8409882e-08 -395.12652 0 40434 -395.12652 -395.12652 4.2017367e-10 1.0864349e-09 -1.0173578e-10 2.7582187e-10 -395.12652 0 Loop time of 0.848639 on 1 procs for 537 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126516998 -395.126519459 -395.126519459 Force two-norm initial, final = 0.0216789 3.38539e-12 Force max component initial, final = 0.0210843 1.30523e-12 Final line search alpha, max atom move = 1 1.30523e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73999 | 0.73999 | 0.73999 | 0.0 | 87.20 Neigh | 0.0016923 | 0.0016923 | 0.0016923 | 0.0 | 0.20 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 4.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.07168 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40434 -395.123 -395.123 3.6684376 -3.8315883 -0.84380415 15.680705 -395.123 0 40500 -395.12301 -395.12301 0.007258843 0.35228441 0.02104027 -0.35154815 -395.12301 0 40600 -395.12301 -395.12301 -0.0036484458 -0.0088610555 0.0011723621 -0.0032566439 -395.12301 0 40700 -395.12301 -395.12301 -0.00014235888 0.00038048709 -0.0019818077 0.0011742439 -395.12301 0 40745 -395.12301 -395.12301 -0.00025907086 -0.0007410508 -0.00041525333 0.00037909155 -395.12301 0 Loop time of 0.372459 on 1 procs for 311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123003451 -395.123005294 -395.123005294 Force two-norm initial, final = 0.0195417 1.2787e-06 Force max component initial, final = 0.0188385 8.90299e-07 Final line search alpha, max atom move = 1 8.90299e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3273 | 0.3273 | 0.3273 | 0.0 | 87.88 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.47 Comm | 0.010076 | 0.010076 | 0.010076 | 0.0 | 2.71 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.09 Other | | 0.03295 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40745 -395.12001 -395.12001 2.0033637 -4.4590497 -3.3181179 13.787259 -395.12001 0 40800 -395.12001 -395.12001 0.71753666 0.68986336 1.5392865 -0.076539855 -395.12001 0 40900 -395.12001 -395.12001 0.15961061 0.29724574 -0.13792501 0.31951108 -395.12001 0 41000 -395.12001 -395.12001 0.11371749 0.01288986 0.19904683 0.12921577 -395.12001 0 41100 -395.12001 -395.12001 0.025408772 0.037688817 0.0223293 0.0162082 -395.12001 0 41200 -395.12001 -395.12001 0.002009021 0.0017839407 0.0019704002 0.0022727221 -395.12001 0 41300 -395.12001 -395.12001 5.907598e-05 7.1171922e-05 6.0026919e-05 4.6029099e-05 -395.12001 0 41400 -395.12001 -395.12001 7.8495039e-06 8.1093448e-06 7.9895291e-06 7.4496379e-06 -395.12001 0 41500 -395.12001 -395.12001 -1.3331797e-09 1.5315911e-08 5.1809258e-10 -1.9833543e-08 -395.12001 0 41579 -395.12001 -395.12001 6.99698e-10 1.02755e-09 -3.9787342e-10 1.4694174e-09 -395.12001 0 Loop time of 1.23644 on 1 procs for 834 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120009735 -395.120011108 -395.120011108 Force two-norm initial, final = 0.0179637 5.41592e-12 Force max component initial, final = 0.0165639 1.76532e-12 Final line search alpha, max atom move = 1 1.76532e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 88.88 Neigh | 0.0020223 | 0.0020223 | 0.0020223 | 0.0 | 0.16 Comm | 0.027843 | 0.027843 | 0.027843 | 0.0 | 2.25 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.08 Other | | 0.1064 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41579 -395.11754 -395.11754 0.32004768 -5.1063241 -5.7944925 11.86096 -395.11754 0 41600 -395.11754 -395.11754 -0.37939679 -2.3490877 0.35732851 0.85356886 -395.11754 0 41700 -395.11754 -395.11754 0.16418347 0.18605192 0.17790322 0.12859527 -395.11754 0 41800 -395.11754 -395.11754 0.001064561 0.0038956659 -0.0010697809 0.00036779789 -395.11754 0 41900 -395.11754 -395.11754 4.6536558e-06 -2.5795924e-07 5.4393366e-06 8.7795901e-06 -395.11754 0 42000 -395.11754 -395.11754 -2.4131019e-08 -1.7197901e-07 1.0218989e-07 -2.6039411e-09 -395.11754 0 42100 -395.11754 -395.11754 3.5721778e-09 1.4720882e-08 -1.8102291e-08 1.4097943e-08 -395.11754 0 42175 -395.11754 -395.11754 8.4793276e-09 7.0427882e-09 1.1636828e-08 6.7583666e-09 -395.11754 0 Loop time of 0.830284 on 1 procs for 596 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117537341 -395.117538401 -395.117538401 Force two-norm initial, final = 0.0171127 1.83634e-11 Force max component initial, final = 0.0142497 1.39806e-11 Final line search alpha, max atom move = 1 1.39806e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74464 | 0.74464 | 0.74464 | 0.0 | 89.69 Neigh | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.21 Comm | 0.019554 | 0.019554 | 0.019554 | 0.0 | 2.36 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.06357 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42175 -395.11559 -395.11559 -1.3873414 -5.789903 -8.2680981 9.895977 -395.11559 0 42200 -395.11559 -395.11559 0.008252197 -0.96311619 0.56446976 0.42340302 -395.11559 0 42300 -395.11559 -395.11559 0.0017701056 -0.0083139016 -0.0037826491 0.017406867 -395.11559 0 42400 -395.11559 -395.11559 0.014996403 0.01701414 0.017338996 0.010636074 -395.11559 0 42500 -395.11559 -395.11559 -0.009678894 -0.0078538364 -0.0068902805 -0.014292565 -395.11559 0 42600 -395.11559 -395.11559 -0.0010712844 -0.000914393 -0.0012330822 -0.001066378 -395.11559 0 42700 -395.11559 -395.11559 -2.8424415e-06 -3.894779e-06 -1.9582226e-06 -2.6743228e-06 -395.11559 0 42800 -395.11559 -395.11559 6.475632e-09 8.9942276e-09 3.7808275e-09 6.651841e-09 -395.11559 0 42900 -395.11559 -395.11559 -1.8311184e-09 -7.3497572e-09 2.7746569e-09 -9.1825503e-10 -395.11559 0 43000 -395.11559 -395.11559 -2.4707721e-09 -6.5218882e-10 -5.435681e-09 -1.3244464e-09 -395.11559 0 43010 -395.11559 -395.11559 -6.2267795e-10 -1.0404588e-09 3.5804636e-10 -1.1856214e-09 -395.11559 0 Loop time of 1.08124 on 1 procs for 835 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115585191 -395.115586104 -395.115586104 Force two-norm initial, final = 0.0171186 2.69022e-12 Force max component initial, final = 0.011889 1.42438e-12 Final line search alpha, max atom move = 1 1.42438e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93965 | 0.93965 | 0.93965 | 0.0 | 86.90 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.08 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.08 Other | | 0.1128 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43010 -395.11415 -395.11415 -3.1235222 -6.5230899 -10.732176 7.8846991 -395.11415 0 43100 -395.11415 -395.11415 -0.09651687 -0.077258193 -0.1199255 -0.092366918 -395.11415 0 43200 -395.11415 -395.11415 -0.18292812 0.086778069 -0.26522199 -0.37034045 -395.11415 0 43300 -395.11415 -395.11415 -0.040776215 -0.03049044 -0.04399476 -0.047843445 -395.11415 0 43391 -395.11415 -395.11415 0.0047330137 0.0043084494 0.004354197 0.0055363946 -395.11415 0 Loop time of 0.718246 on 1 procs for 381 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114149686 -395.114150627 -395.114150627 Force two-norm initial, final = 0.0180003 1.28059e-05 Force max component initial, final = 0.0128936 6.65129e-06 Final line search alpha, max atom move = 1 6.65129e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63393 | 0.63393 | 0.63393 | 0.0 | 88.26 Neigh | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 1.69 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.06 Other | | 0.07076 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43391 -395.11322 -395.11322 -4.8887877 -7.3155058 -13.175773 5.8249157 -395.11322 0 43400 -395.11323 -395.11323 -0.16129325 -0.33935093 -0.18731198 0.042783156 -395.11323 0 43500 -395.11323 -395.11323 -0.13397125 -0.15450086 -0.079225129 -0.16818775 -395.11323 0 43600 -395.11323 -395.11323 -0.0086908328 -0.10725987 0.031352066 0.049835306 -395.11323 0 43700 -395.11323 -395.11323 0.046642472 0.030956986 0.040732311 0.068238118 -395.11323 0 43800 -395.11323 -395.11323 0.01279962 0.016977433 0.014676921 0.0067445061 -395.11323 0 43900 -395.11323 -395.11323 0.0014881113 0.0037174971 -0.0023391563 0.0030859931 -395.11323 0 43956 -395.11323 -395.11323 0.0016522969 0.0054601945 -0.0021538935 0.0016505896 -395.11323 0 Loop time of 1.1547 on 1 procs for 565 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113224771 -395.113225924 -395.113225924 Force two-norm initial, final = 0.019658 8.81432e-06 Force max component initial, final = 0.0158293 6.55984e-06 Final line search alpha, max atom move = 1 6.55984e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 90.05 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.15 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 2.21 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.013834 | 0.013834 | 0.013834 | 0.0 | 1.20 Other | | 0.07366 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43956 -395.1128 -395.1128 -6.7008113 -8.1886273 -15.607294 3.6934871 -395.1128 0 44000 -395.1128 -395.1128 -0.29557002 -0.3531197 -0.34277782 -0.19081252 -395.1128 0 44100 -395.1128 -395.1128 0.2617482 0.34400968 0.31107144 0.13016349 -395.1128 0 44200 -395.1128 -395.1128 -0.0022709424 -0.0026465382 -0.0051178984 0.00095160939 -395.1128 0 44300 -395.1128 -395.1128 0.0002160325 0.00085195766 0.00061663686 -0.00082049703 -395.1128 0 44400 -395.1128 -395.1128 -6.4894241e-07 -9.1389463e-07 -7.9142735e-07 -2.4150525e-07 -395.1128 0 44475 -395.1128 -395.1128 -5.5616217e-08 -5.5817223e-08 -4.0373236e-08 -7.0658191e-08 -395.1128 0 Loop time of 0.772986 on 1 procs for 519 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11280204 -395.112803594 -395.112803594 Force two-norm initial, final = 0.0219507 1.28467e-10 Force max component initial, final = 0.0187503 8.48856e-11 Final line search alpha, max atom move = 1 8.48856e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6855 | 0.6855 | 0.6855 | 0.0 | 88.68 Neigh | 0.0025883 | 0.0025883 | 0.0025883 | 0.0 | 0.33 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 2.22 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.08 Other | | 0.06703 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44475 -395.11287 -395.11287 -8.5563599 -9.160972 -18.000266 1.4921582 -395.11287 0 44500 -395.11287 -395.11287 -0.061053871 0.51613617 -0.5564556 -0.14284218 -395.11287 0 44600 -395.11287 -395.11287 -0.17442202 -0.31388994 0.047582058 -0.25695816 -395.11287 0 44700 -395.11287 -395.11287 0.36620238 0.23770488 0.50431008 0.35659219 -395.11287 0 44800 -395.11287 -395.11287 -0.055613391 -0.12621565 -0.049837621 0.0092131043 -395.11287 0 44900 -395.11287 -395.11287 2.8550781e-05 0.00014126763 -6.2582351e-05 6.9670657e-06 -395.11287 0 45000 -395.11287 -395.11287 1.0544016e-06 2.6161556e-07 9.9077101e-07 1.9108182e-06 -395.11287 0 45100 -395.11287 -395.11287 -1.7105405e-09 2.5701368e-08 -6.985673e-09 -2.3847317e-08 -395.11287 0 45200 -395.11287 -395.11287 -6.2937692e-09 -1.1253851e-08 -2.4829456e-09 -5.1445116e-09 -395.11287 0 45273 -395.11287 -395.11287 2.396119e-09 3.726054e-09 -1.4319481e-09 4.894251e-09 -395.11287 0 Loop time of 1.1436 on 1 procs for 798 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11287085 -395.112873006 -395.112873006 Force two-norm initial, final = 0.0247191 8.02191e-12 Force max component initial, final = 0.021625 5.87966e-12 Final line search alpha, max atom move = 1 5.87966e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98211 | 0.98211 | 0.98211 | 0.0 | 85.88 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.16 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 3.32 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.08 Other | | 0.1206 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24052 ave 24052 max 24052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24052 Ave neighs/atom = 207.345 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 : 45273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45273 -395.11342 -395.11342 -10.461173 -10.234959 -20.358344 -0.7902143 -395.11342 0 45300 -395.11342 -395.11342 -0.065248851 -0.062807135 -0.019291776 -0.11364764 -395.11342 0 45400 -395.11342 -395.11342 0.0214966 0.011794644 0.024460173 0.028234983 -395.11342 0 45500 -395.11342 -395.11342 -0.00046955353 -0.00051526613 -0.00059052323 -0.00030287123 -395.11342 0 45600 -395.11342 -395.11342 8.0735342e-06 6.7404775e-06 8.157762e-06 9.3223629e-06 -395.11342 0 45699 -395.11342 -395.11342 -1.0076865e-08 -1.6308307e-08 -4.6502495e-08 3.2580206e-08 -395.11342 0 Loop time of 0.512506 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113418479 -395.113421447 -395.113421447 Force two-norm initial, final = 0.0278528 8.21832e-11 Force max component initial, final = 0.0244575 5.58658e-11 Final line search alpha, max atom move = 1 5.58658e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45025 | 0.45025 | 0.45025 | 0.0 | 87.85 Neigh | 0.002646 | 0.002646 | 0.002646 | 0.0 | 0.52 Comm | 0.01408 | 0.01408 | 0.01408 | 0.0 | 2.75 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.10 Other | | 0.04494 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 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 : 45699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45699 -395.11443 -395.11443 -12.423387 -11.430689 -22.672042 -3.1674315 -395.11443 0 45700 -395.11443 -395.11443 2.718141 3.5741251 -4.1463839 8.7266818 -395.11443 0 45800 -395.11443 -395.11443 -0.0065727537 0.14867769 0.16533765 -0.3337336 -395.11443 0 45900 -395.11443 -395.11443 -0.23502634 -0.17552386 -0.23507236 -0.29448282 -395.11443 0 46000 -395.11443 -395.11443 -0.070719057 -0.1412663 0.044470841 -0.11536171 -395.11443 0 46100 -395.11443 -395.11443 -0.016065955 -0.036655061 -0.044249532 0.03270673 -395.11443 0 46200 -395.11443 -395.11443 -3.3950764e-06 -5.8339009e-06 -1.6321999e-06 -2.7191285e-06 -395.11443 0 46300 -395.11443 -395.11443 -9.7682306e-08 -1.0360193e-07 -9.7172053e-08 -9.2272933e-08 -395.11443 0 46400 -395.11443 -395.11443 3.3185706e-10 -9.8124252e-10 8.6814419e-10 1.1086695e-09 -395.11443 0 46500 -395.11443 -395.11443 -8.4155928e-11 4.0183472e-09 2.6612493e-09 -6.9320642e-09 -395.11443 0 46502 -395.11443 -395.11443 1.2820915e-09 3.8671819e-10 5.0050478e-10 2.9590516e-09 -395.11443 0 Loop time of 1.24786 on 1 procs for 803 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114430308 -395.114434312 -395.114434312 Force two-norm initial, final = 0.0312752 5.08621e-12 Force max component initial, final = 0.0272366 3.55469e-12 Final line search alpha, max atom move = 1 3.55469e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 90.76 Neigh | 0.0025098 | 0.0025098 | 0.0025098 | 0.0 | 0.20 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.13 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.09 Other | | 0.08497 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23995 ave 23995 max 23995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23995 Ave neighs/atom = 206.853 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 : 46502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46502 -395.11589 -395.11589 -14.450556 -12.763994 -24.933967 -5.6537083 -395.11589 0 46600 -395.1159 -395.1159 -0.31768172 -0.31258084 -0.38191413 -0.25855018 -395.1159 0 46700 -395.1159 -395.1159 6.2216885e-05 -0.00027452633 0.00098521513 -0.00052403815 -395.1159 0 46800 -395.1159 -395.1159 3.0014191e-05 0.00014614503 -4.7345536e-05 -8.7569228e-06 -395.1159 0 46900 -395.1159 -395.1159 1.6728809e-07 4.2218296e-07 -2.1475316e-06 2.2272129e-06 -395.1159 0 47000 -395.1159 -395.1159 3.4305483e-09 -7.7526864e-09 6.4705347e-09 1.1573797e-08 -395.1159 0 47092 -395.1159 -395.1159 -1.9488561e-09 -2.2635932e-09 -4.3195e-09 7.3652502e-10 -395.1159 0 Loop time of 0.833313 on 1 procs for 590 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115890034 -395.115895313 -395.115895313 Force two-norm initial, final = 0.0349401 7.11123e-12 Force max component initial, final = 0.0299532 5.18899e-12 Final line search alpha, max atom move = 1 5.18899e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72955 | 0.72955 | 0.72955 | 0.0 | 87.55 Neigh | 0.0026619 | 0.0026619 | 0.0026619 | 0.0 | 0.32 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 2.08 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.07 Other | | 0.08301 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 47092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47092 -395.11778 -395.11778 -16.550883 -14.25082 -27.136594 -8.2652355 -395.11778 0 47100 -395.11779 -395.11779 0.46900692 0.91900124 -0.42687698 0.9148965 -395.11779 0 47200 -395.11779 -395.11779 0.17601078 0.015240621 0.33323265 0.17955906 -395.11779 0 47300 -395.11779 -395.11779 0.19073005 0.33662198 0.10214759 0.13342059 -395.11779 0 47400 -395.11779 -395.11779 -0.068215283 -0.14004258 0.070055016 -0.13465828 -395.11779 0 47500 -395.11779 -395.11779 0.13715973 0.1374091 0.11304214 0.16102793 -395.11779 0 47600 -395.11779 -395.11779 0.0026947428 0.0025598915 0.0025332362 0.0029911006 -395.11779 0 47700 -395.11779 -395.11779 0.00036774039 0.00049225372 0.00027405657 0.00033691088 -395.11779 0 47800 -395.11779 -395.11779 5.9135991e-07 -2.9160762e-05 -2.7142109e-05 5.8076951e-05 -395.11779 0 47900 -395.11779 -395.11779 -2.1294795e-08 -3.1669535e-08 -4.7534568e-09 -2.7461392e-08 -395.11779 0 47973 -395.11779 -395.11779 1.1033426e-08 1.2644736e-08 8.7513471e-09 1.1704194e-08 -395.11779 0 Loop time of 1.6846 on 1 procs for 881 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117779924 -395.117786737 -395.117786737 Force two-norm initial, final = 0.0388238 2.69111e-11 Force max component initial, final = 0.0325984 1.51895e-11 Final line search alpha, max atom move = 1 1.51895e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5286 | 1.5286 | 1.5286 | 0.0 | 90.74 Neigh | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Comm | 0.028041 | 0.028041 | 0.028041 | 0.0 | 1.66 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.06 Other | | 0.1259 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47973 -395.12008 -395.12008 -18.732894 -15.906566 -29.272264 -11.019853 -395.12008 0 48000 -395.12009 -395.12009 0.34647324 0.57331598 0.19693487 0.26916887 -395.12009 0 48100 -395.12009 -395.12009 -0.01205015 0.011344487 0.1523661 -0.19986104 -395.12009 0 48200 -395.12009 -395.12009 -0.00020801312 0.0008459486 -0.00037780846 -0.0010921795 -395.12009 0 48300 -395.12009 -395.12009 -1.3564549e-05 1.4626653e-05 1.5829113e-07 -5.5478591e-05 -395.12009 0 48400 -395.12009 -395.12009 -2.365194e-09 -1.2916186e-09 2.2571824e-08 -2.8375787e-08 -395.12009 0 48447 -395.12009 -395.12009 6.6106564e-09 -4.1156896e-09 1.3773346e-08 1.0174313e-08 -395.12009 0 Loop time of 0.59478 on 1 procs for 474 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120081108 -395.120089742 -395.120089742 Force two-norm initial, final = 0.0429188 2.43576e-11 Force max component initial, final = 0.0351629 1.65448e-11 Final line search alpha, max atom move = 1 1.65448e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51956 | 0.51956 | 0.51956 | 0.0 | 87.35 Neigh | 0.004837 | 0.004837 | 0.004837 | 0.0 | 0.81 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.55 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.08 Other | | 0.05467 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48447 -395.12277 -395.12277 -20.988969 -17.723419 -31.333231 -13.910258 -395.12277 0 48500 -395.12278 -395.12278 -0.67679915 -1.1506865 -0.70164378 -0.17806716 -395.12278 0 48600 -395.12278 -395.12278 -1.2901589 -1.3175991 -1.7144499 -0.83842767 -395.12278 0 48700 -395.12278 -395.12278 -0.44148128 -0.83583545 -0.37234792 -0.11626046 -395.12278 0 48800 -395.12278 -395.12278 0.94008655 -0.65692364 1.2531353 2.224048 -395.12278 0 48900 -395.12278 -395.12278 -0.0013223296 -0.00071558826 -0.0024511501 -0.00080025045 -395.12278 0 49000 -395.12278 -395.12278 -3.6596985e-05 -0.00019511653 8.2975751e-05 2.3498252e-06 -395.12278 0 49020 -395.12278 -395.12278 -2.4301828e-06 3.6385943e-06 -6.0372149e-06 -4.8919277e-06 -395.12278 0 Loop time of 0.658016 on 1 procs for 573 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 = -395.122773949 -395.122784714 -395.122784714 Force two-norm initial, final = 0.047206 2.98506e-08 Force max component initial, final = 0.0376373 7.25176e-09 Final line search alpha, max atom move = 1 7.25176e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 88.49 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.13 Comm | 0.017893 | 0.017893 | 0.017893 | 0.0 | 2.72 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05621 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49020 -395.12584 -395.12584 -23.301066 -19.677594 -33.311734 -16.913869 -395.12584 0 49100 -395.12585 -395.12585 0.080255237 0.1221026 0.047853641 0.070809467 -395.12585 0 49200 -395.12585 -395.12585 0.0046764634 0.0016959172 0.0034506992 0.0088827737 -395.12585 0 49299 -395.12585 -395.12585 -0.00034075117 -0.00031400012 -0.0011053644 0.00039711096 -395.12585 0 Loop time of 0.377724 on 1 procs for 279 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125838565 -395.125851791 -395.125851791 Force two-norm initial, final = 0.0516527 2.4928e-06 Force max component initial, final = 0.0400124 1.32768e-06 Final line search alpha, max atom move = 1 1.32768e-06 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32337 | 0.32337 | 0.32337 | 0.0 | 85.61 Neigh | 0.0050602 | 0.0050602 | 0.0050602 | 0.0 | 1.34 Comm | 0.0085094 | 0.0085094 | 0.0085094 | 0.0 | 2.25 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.08 Other | | 0.04046 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 49299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49299 -395.12926 -395.12926 -25.675856 -21.777491 -35.201103 -20.048972 -395.12926 0 49300 -395.12926 -395.12926 0.20889786 3.2297244 -6.6806934 4.0776625 -395.12926 0 49400 -395.12927 -395.12927 0.010093522 -0.00088558533 0.026810094 0.0043560579 -395.12927 0 49500 -395.12927 -395.12927 -0.010166219 -0.011319028 -0.0085519235 -0.010627706 -395.12927 0 49600 -395.12927 -395.12927 -0.00050866726 -0.0028234933 0.0019002632 -0.0006027717 -395.12927 0 49700 -395.12927 -395.12927 4.219075e-07 1.2659706e-06 -3.0151093e-06 3.0148611e-06 -395.12927 0 49733 -395.12927 -395.12927 1.7156304e-06 1.8232812e-06 1.5488378e-06 1.774772e-06 -395.12927 0 Loop time of 0.489851 on 1 procs for 434 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129255312 -395.129271375 -395.129271375 Force two-norm initial, final = 0.0562661 5.40886e-09 Force max component initial, final = 0.0422801 2.18988e-09 Final line search alpha, max atom move = 1 2.18988e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43138 | 0.43138 | 0.43138 | 0.0 | 88.06 Neigh | 0.0038524 | 0.0038524 | 0.0038524 | 0.0 | 0.79 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 2.68 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.10 Other | | 0.04093 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23969 ave 23969 max 23969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23969 Ave neighs/atom = 206.629 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 : 49733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49733 -395.13301 -395.13301 -28.12328 -24.034995 -36.990294 -23.344552 -395.13301 0 49800 -395.13302 -395.13302 -0.29834923 -0.30223105 -0.31105577 -0.28176088 -395.13302 0 49900 -395.13302 -395.13302 0.0049204081 0.0048255729 0.0092263442 0.00070930722 -395.13302 0 49934 -395.13302 -395.13302 0.0027213345 0.0067197773 0.0066327316 -0.0051885053 -395.13302 0 Loop time of 0.303181 on 1 procs for 201 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133005308 -395.133024652 -395.133024652 Force two-norm initial, final = 0.0610641 2.25048e-05 Force max component initial, final = 0.0444271 8.0705e-06 Final line search alpha, max atom move = 1 8.0705e-06 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26702 | 0.26702 | 0.26702 | 0.0 | 88.07 Neigh | 0.0035629 | 0.0035629 | 0.0035629 | 0.0 | 1.18 Comm | 0.0058811 | 0.0058811 | 0.0058811 | 0.0 | 1.94 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.06 Other | | 0.02649 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 49934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49934 -395.13707 -395.13707 -30.654533 -26.457576 -38.668128 -26.837894 -395.13707 0 50000 -395.13709 -395.13709 -0.26603728 -0.24291539 -0.34991854 -0.20527791 -395.13709 0 50100 -395.13709 -395.13709 -0.16293602 0.012783581 -0.051686205 -0.44990544 -395.13709 0 50200 -395.13709 -395.13709 -0.083128853 0.039271612 -0.17192402 -0.11673415 -395.13709 0 50300 -395.13709 -395.13709 -0.0059334626 -0.0047096897 -0.0070615211 -0.006029177 -395.13709 0 50400 -395.13709 -395.13709 -2.7071026e-06 -3.239925e-05 1.0218586e-05 1.4059356e-05 -395.13709 0 50500 -395.13709 -395.13709 -1.0589709e-08 -2.4144046e-08 1.8887194e-08 -2.6512274e-08 -395.13709 0 50579 -395.13709 -395.13709 3.5837056e-08 4.7530932e-08 3.1336326e-08 2.8643909e-08 -395.13709 0 Loop time of 0.710721 on 1 procs for 645 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 = -395.137071077 -395.137094195 -395.137094195 Force two-norm initial, final = 0.0660734 7.68142e-11 Force max component initial, final = 0.0464399 5.70821e-11 Final line search alpha, max atom move = 1 5.70821e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62348 | 0.62348 | 0.62348 | 0.0 | 87.73 Neigh | 0.0087681 | 0.0087681 | 0.0087681 | 0.0 | 1.23 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.72 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.09 Other | | 0.05835 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 50579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50579 -395.14144 -395.14144 -33.292924 -29.080976 -40.246002 -30.551794 -395.14144 0 50600 -395.14146 -395.14146 -5.7043342 -10.129681 -8.880631 1.8973094 -395.14146 0 50700 -395.14146 -395.14146 -1.5736015 -2.5254133 0.1193953 -2.3147864 -395.14146 0 50800 -395.14146 -395.14146 -0.42416395 0.4162823 -0.91209275 -0.7766814 -395.14146 0 50900 -395.14146 -395.14146 -0.32298732 -0.59450557 -0.48140751 0.10695112 -395.14146 0 51000 -395.14146 -395.14146 0.0057038581 0.018665065 -0.013975819 0.012422328 -395.14146 0 51100 -395.14146 -395.14146 0.037886922 0.046535159 0.03821777 0.028907838 -395.14146 0 51166 -395.14146 -395.14146 0.0030065823 0.00021599995 0.0024856735 0.0063180733 -395.14146 0 Loop time of 0.7459 on 1 procs for 587 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14143702 -395.141464652 -395.141464652 Force two-norm initial, final = 0.0713536 1.70581e-05 Force max component initial, final = 0.0483324 7.58722e-06 Final line search alpha, max atom move = 1 7.58722e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66057 | 0.66057 | 0.66057 | 0.0 | 88.56 Neigh | 0.0070393 | 0.0070393 | 0.0070393 | 0.0 | 0.94 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.43 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.08 Other | | 0.05943 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 51166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51166 -395.14609 -395.14609 -36.048883 -31.900508 -41.693932 -34.552208 -395.14609 0 51200 -395.14612 -395.14612 -3.0855513 -6.9635579 -3.0005901 0.7074942 -395.14612 0 51300 -395.14612 -395.14612 -1.6000797 -2.3530501 0.0085661483 -2.4557551 -395.14612 0 51400 -395.14612 -395.14612 -0.88101468 -1.708001 -0.73874961 -0.19629349 -395.14612 0 51500 -395.14612 -395.14612 -0.5742746 0.059090804 -0.84403851 -0.9378761 -395.14612 0 51600 -395.14612 -395.14612 0.16218787 0.15326531 0.030660378 0.30263793 -395.14612 0 51662 -395.14612 -395.14612 0.015261727 0.067630917 -0.010773701 -0.011072035 -395.14612 0 Loop time of 0.550145 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146090598 -395.146123614 -395.146123614 Force two-norm initial, final = 0.0769395 8.37415e-05 Force max component initial, final = 0.0500683 8.12117e-05 Final line search alpha, max atom move = 1 8.12117e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48642 | 0.48642 | 0.48642 | 0.0 | 88.42 Neigh | 0.0021403 | 0.0021403 | 0.0021403 | 0.0 | 0.39 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 2.66 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.04634 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51662 -395.15102 -395.15102 -38.941943 -34.864947 -43.029555 -38.931328 -395.15102 0 51700 -395.15106 -395.15106 0.29694513 -1.6960627 0.86644993 1.7204482 -395.15106 0 51800 -395.15106 -395.15106 0.091883942 -0.0067337017 0.69631891 -0.41393339 -395.15106 0 51900 -395.15106 -395.15106 -2.5294164e-05 -4.5067171e-05 0.00052552772 -0.00055634305 -395.15106 0 52000 -395.15106 -395.15106 -0.00012744373 -0.00042235608 4.3101379e-05 -3.076476e-06 -395.15106 0 52100 -395.15106 -395.15106 2.0617446e-07 2.2716916e-07 1.950984e-07 1.9625582e-07 -395.15106 0 52200 -395.15106 -395.15106 1.1533122e-10 -3.3103456e-09 1.7172335e-09 1.9391058e-09 -395.15106 0 52232 -395.15106 -395.15106 1.077775e-09 -9.9269731e-10 9.1932418e-10 3.3066982e-09 -395.15106 0 Loop time of 0.66664 on 1 procs for 570 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151023308 -395.151062696 -395.151062696 Force two-norm initial, final = 0.0828991 5.66253e-12 Force max component initial, final = 0.051669 3.97045e-12 Final line search alpha, max atom move = 1 3.97045e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58509 | 0.58509 | 0.58509 | 0.0 | 87.77 Neigh | 0.0073254 | 0.0073254 | 0.0073254 | 0.0 | 1.10 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 2.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.08 Other | | 0.05493 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 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 : 52232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52232 -395.15623 -395.15623 -41.990488 -38.137017 -44.207184 -43.627265 -395.15623 0 52300 -395.15628 -395.15628 -0.19792411 -0.073012711 -0.16362496 -0.35713466 -395.15628 0 52400 -395.15628 -395.15628 -0.11403022 -0.11426501 -0.087384201 -0.14044144 -395.15628 0 52500 -395.15628 -395.15628 -0.0095473422 -0.01577164 -0.027891449 0.015021063 -395.15628 0 52600 -395.15628 -395.15628 -0.1431825 -0.13922632 -0.12843679 -0.1618844 -395.15628 0 52700 -395.15628 -395.15628 -0.00013454289 -0.00016094242 -0.00017853215 -6.4154107e-05 -395.15628 0 52800 -395.15628 -395.15628 1.139762e-06 -2.4878263e-06 3.9874313e-06 1.9196811e-06 -395.15628 0 52900 -395.15628 -395.15628 1.2362049e-09 -2.4023908e-09 -7.5238209e-09 1.3634827e-08 -395.15628 0 53000 -395.15628 -395.15628 -7.3068793e-09 -7.4944863e-09 -3.4979964e-09 -1.0928155e-08 -395.15628 0 53100 -395.15628 -395.15628 4.614219e-09 6.0629054e-09 6.305636e-09 1.4741156e-09 -395.15628 0 53184 -395.15628 -395.15628 9.1974426e-10 4.0787379e-10 7.0433251e-11 2.2809257e-09 -395.15628 0 Loop time of 1.21701 on 1 procs for 952 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15623158 -395.156278696 -395.156278696 Force two-norm initial, final = 0.0892821 2.97071e-12 Force max component initial, final = 0.0530795 2.73859e-12 Final line search alpha, max atom move = 1 2.73859e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 88.92 Neigh | 0.0080264 | 0.0080264 | 0.0080264 | 0.0 | 0.66 Comm | 0.034499 | 0.034499 | 0.034499 | 0.0 | 2.83 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.08 Other | | 0.09119 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23961 ave 23961 max 23961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23961 Ave neighs/atom = 206.56 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53184 -395.16171 -395.16171 -44.591354 -40.784041 -45.256625 -47.733396 -395.16171 0 53200 -395.16176 -395.16176 17.557796 12.575657 17.765249 22.332483 -395.16176 0 53300 -395.16177 -395.16177 0.21645313 0.17024974 0.27334697 0.20576269 -395.16177 0 53400 -395.16177 -395.16177 0.096258493 0.097673616 0.10428026 0.086821603 -395.16177 0 53500 -395.16177 -395.16177 0.0030667813 -0.0079608191 0.0099584236 0.0072027393 -395.16177 0 53600 -395.16177 -395.16177 8.0336626e-07 0.002667714 -0.0049602896 0.0022949857 -395.16177 0 53700 -395.16177 -395.16177 8.5750108e-05 8.8187639e-05 9.0164505e-05 7.8898179e-05 -395.16177 0 53800 -395.16177 -395.16177 -8.6961245e-06 1.2472314e-06 -1.4468551e-05 -1.2867054e-05 -395.16177 0 53900 -395.16177 -395.16177 -9.9390722e-08 -1.1672785e-07 -1.2275888e-07 -5.8685431e-08 -395.16177 0 54000 -395.16177 -395.16177 -3.4072684e-09 -6.1228376e-09 -1.2488469e-09 -2.8501207e-09 -395.16177 0 54094 -395.16177 -395.16177 -4.5715853e-10 -1.795365e-09 1.2851467e-09 -8.6125729e-10 -395.16177 0 Loop time of 1.44653 on 1 procs for 910 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16171478 -395.161768346 -395.161768346 Force two-norm initial, final = 0.0948197 3.24886e-12 Force max component initial, final = 0.0573093 2.15544e-12 Final line search alpha, max atom move = 1 2.15544e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 89.30 Neigh | 0.011245 | 0.011245 | 0.011245 | 0.0 | 0.78 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 1.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1149 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23977 ave 23977 max 23977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23977 Ave neighs/atom = 206.698 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54094 -395.16746 -395.16746 -46.421209 -42.467115 -46.162845 -50.633666 -395.16746 0 54100 -395.1675 -395.1675 -1.078507 4.5628819 1.8664359 -9.6648388 -395.1675 0 54200 -395.16752 -395.16752 -0.68876205 0.15276709 -1.3803498 -0.83870347 -395.16752 0 54300 -395.16752 -395.16752 0.01096548 -0.069788879 0.22491893 -0.12223362 -395.16752 0 54400 -395.16752 -395.16752 0.0083501849 -0.027837919 -0.029873842 0.082762315 -395.16752 0 54500 -395.16752 -395.16752 0.00065522746 0.01257589 -0.016148004 0.0055377956 -395.16752 0 54600 -395.16752 -395.16752 1.1494575e-07 -2.4917308e-07 3.2523528e-07 2.6877506e-07 -395.16752 0 54700 -395.16752 -395.16752 -2.3820073e-07 -3.4326351e-07 7.3449168e-08 -4.4478785e-07 -395.16752 0 54753 -395.16752 -395.16752 9.2404521e-10 -5.0708437e-09 1.7535318e-09 6.0894476e-09 -395.16752 0 Loop time of 0.951894 on 1 procs for 659 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.167459342 -395.167516519 -395.167516519 Force two-norm initial, final = 0.0987397 1.15341e-11 Force max component initial, final = 0.0607868 7.31021e-12 Final line search alpha, max atom move = 1 7.31021e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83773 | 0.83773 | 0.83773 | 0.0 | 88.01 Neigh | 0.010768 | 0.010768 | 0.010768 | 0.0 | 1.13 Comm | 0.021091 | 0.021091 | 0.021091 | 0.0 | 2.22 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.08144 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54753 -395.17344 -395.17344 -47.752056 -43.559481 -46.917667 -52.779021 -395.17344 0 54800 -395.1735 -395.1735 3.118998 3.4473218 4.5549323 1.3547401 -395.1735 0 54900 -395.1735 -395.1735 -0.94106506 -2.2493522 -0.78299135 0.20914835 -395.1735 0 55000 -395.1735 -395.1735 -0.03146141 -0.034819131 -0.081128345 0.021563247 -395.1735 0 55100 -395.1735 -395.1735 -0.0054410237 -0.0053629606 -0.0038536337 -0.0071064768 -395.1735 0 55200 -395.1735 -395.1735 1.2471691e-07 2.23478e-06 -5.3409967e-06 3.4803675e-06 -395.1735 0 55300 -395.1735 -395.1735 -5.0899487e-10 -1.322195e-09 -1.112681e-09 9.0789142e-10 -395.1735 0 55400 -395.1735 -395.1735 -1.1011542e-08 2.38144e-09 -2.0798314e-08 -1.4617752e-08 -395.1735 0 55428 -395.1735 -395.1735 -1.0595157e-09 -1.3800682e-09 -1.1200812e-09 -6.7839768e-10 -395.1735 0 Loop time of 0.919363 on 1 procs for 675 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173439281 -395.17349863 -395.17349863 Force two-norm initial, final = 0.1016 4.266e-12 Force max component initial, final = 0.0633574 1.65659e-12 Final line search alpha, max atom move = 1 1.65659e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77881 | 0.77881 | 0.77881 | 0.0 | 84.71 Neigh | 0.033959 | 0.033959 | 0.033959 | 0.0 | 3.69 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.42 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.08 Other | | 0.08342 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 38 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 : 55428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55428 -395.17962 -395.17962 -48.481153 -43.946203 -47.508622 -53.988635 -395.17962 0 55500 -395.17968 -395.17968 -1.649045 -3.9225416 1.8455327 -2.8701261 -395.17968 0 55600 -395.17968 -395.17968 -0.41851925 0.23887247 -0.80140696 -0.69302325 -395.17968 0 55700 -395.17968 -395.17968 -0.23895874 -0.37720535 -0.027341583 -0.31232928 -395.17968 0 55800 -395.17968 -395.17968 -0.043977532 -0.079402789 -0.0053150646 -0.047214743 -395.17968 0 55900 -395.17968 -395.17968 -0.0039505856 -0.016184782 0.0033998016 0.00093322358 -395.17968 0 55968 -395.17968 -395.17968 4.5117452e-05 -0.00038843288 0.00033766291 0.00018612233 -395.17968 0 Loop time of 0.786402 on 1 procs for 540 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.179623984 -395.179683803 -395.179683803 Force two-norm initial, final = 0.10317 7.1552e-07 Force max component initial, final = 0.0648043 4.66226e-07 Final line search alpha, max atom move = 1 4.66226e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69512 | 0.69512 | 0.69512 | 0.0 | 88.39 Neigh | 0.013329 | 0.013329 | 0.013329 | 0.0 | 1.69 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 2.38 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.08 Other | | 0.05852 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 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 : 55968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55968 -395.18597 -395.18597 -48.158584 -43.085944 -47.919945 -53.469864 -395.18597 0 56000 -395.18602 -395.18602 2.3443317 4.4339735 2.6872564 -0.088234845 -395.18602 0 56100 -395.18603 -395.18603 1.0369513 1.7714296 0.59120182 0.74822238 -395.18603 0 56200 -395.18603 -395.18603 -0.27253347 -0.68937761 0.24536416 -0.37358697 -395.18603 0 56300 -395.18603 -395.18603 -0.079005493 0.10434449 -0.064666611 -0.27669436 -395.18603 0 56400 -395.18603 -395.18603 -0.00522234 -0.025630523 -0.013618754 0.023582257 -395.18603 0 56500 -395.18603 -395.18603 9.9144442e-07 3.6645263e-05 3.1988997e-05 -6.5659927e-05 -395.18603 0 56600 -395.18603 -395.18603 1.4174734e-08 -3.9400173e-08 -7.7582436e-08 1.5950681e-07 -395.18603 0 56700 -395.18603 -395.18603 1.4315557e-08 -2.4673868e-08 6.1956248e-09 6.1424913e-08 -395.18603 0 56722 -395.18603 -395.18603 1.5572217e-09 -7.5824517e-09 -6.5224595e-09 1.8776576e-08 -395.18603 0 Loop time of 1.08113 on 1 procs for 754 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185970019 -395.186026728 -395.186026728 Force two-norm initial, final = 0.102452 2.56632e-11 Force max component initial, final = 0.0641765 2.25354e-11 Final line search alpha, max atom move = 1 2.25354e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93951 | 0.93951 | 0.93951 | 0.0 | 86.90 Neigh | 0.013481 | 0.013481 | 0.013481 | 0.0 | 1.25 Comm | 0.026647 | 0.026647 | 0.026647 | 0.0 | 2.46 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.08 Other | | 0.1005 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23985 ave 23985 max 23985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23985 Ave neighs/atom = 206.767 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56722 -395.19242 -395.19242 -47.070179 -41.391331 -48.131478 -51.687727 -395.19242 0 56800 -395.19247 -395.19247 1.281098 -0.76557049 1.8530585 2.755806 -395.19247 0 56900 -395.19247 -395.19247 0.12659593 0.16885299 0.13986449 0.071070318 -395.19247 0 57000 -395.19247 -395.19247 0.059923642 0.072867445 0.06172203 0.045181449 -395.19247 0 57100 -395.19247 -395.19247 0.0023796865 0.0059745741 0.001969036 -0.00080455048 -395.19247 0 57200 -395.19247 -395.19247 1.743998e-06 1.6596812e-06 1.6574439e-06 1.9148689e-06 -395.19247 0 57231 -395.19247 -395.19247 -6.8035018e-09 2.3935353e-09 -1.8826762e-08 -3.9772791e-09 -395.19247 0 Loop time of 0.831594 on 1 procs for 509 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192417201 -395.192468428 -395.192468428 Force two-norm initial, final = 0.100085 7.58107e-11 Force max component initial, final = 0.0620327 2.25935e-11 Final line search alpha, max atom move = 1 2.25935e-11 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73324 | 0.73324 | 0.73324 | 0.0 | 88.17 Neigh | 0.005899 | 0.005899 | 0.005899 | 0.0 | 0.71 Comm | 0.016163 | 0.016163 | 0.016163 | 0.0 | 1.94 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.07559 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23981 ave 23981 max 23981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23981 Ave neighs/atom = 206.733 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 : 57231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57231 -395.1989 -395.1989 -45.497778 -39.249892 -48.113866 -49.129576 -395.1989 0 57300 -395.19894 -395.19894 -0.061659099 0.041694042 -0.40801951 0.18134817 -395.19894 0 57400 -395.19894 -395.19894 -0.3204935 -0.32856233 -0.21823816 -0.41468001 -395.19894 0 57500 -395.19894 -395.19894 -0.059713939 -0.018589589 -0.011354651 -0.14919758 -395.19894 0 57600 -395.19894 -395.19894 0.035064486 0.025545346 0.036342146 0.043305966 -395.19894 0 57700 -395.19894 -395.19894 -0.0043508177 -0.0035873025 -0.0052221647 -0.004242986 -395.19894 0 57800 -395.19894 -395.19894 2.4867841e-06 -5.0959539e-07 -3.1733428e-06 1.1143291e-05 -395.19894 0 57887 -395.19894 -395.19894 -5.8016504e-08 -6.3579858e-08 -5.6274382e-08 -5.4195272e-08 -395.19894 0 Loop time of 0.82541 on 1 procs for 656 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198898756 -395.198943528 -395.198943528 Force two-norm initial, final = 0.0967135 1.22338e-10 Force max component initial, final = 0.0589582 7.62956e-11 Final line search alpha, max atom move = 1 7.62956e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69661 | 0.69661 | 0.69661 | 0.0 | 84.40 Neigh | 0.0062525 | 0.0062525 | 0.0062525 | 0.0 | 0.76 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 2.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.08 Other | | 0.1017 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23965 ave 23965 max 23965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23965 Ave neighs/atom = 206.595 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57887 -395.20535 -395.20535 -43.633019 -36.910683 -47.833339 -46.155034 -395.20535 0 57900 -395.20538 -395.20538 4.6023815 6.1099174 3.4123995 4.2848276 -395.20538 0 58000 -395.20539 -395.20539 -1.1625129 -1.3089807 -2.4097395 0.23118156 -395.20539 0 58100 -395.20539 -395.20539 -0.25054179 -0.061719706 -0.5272551 -0.16265058 -395.20539 0 58200 -395.20539 -395.20539 -0.19849102 0.086570329 -0.37590521 -0.30613818 -395.20539 0 58300 -395.20539 -395.20539 0.04278289 0.055656339 0.03041047 0.042281862 -395.20539 0 58325 -395.20539 -395.20539 -0.0044138324 0.0084748699 -0.0031092545 -0.018607113 -395.20539 0 Loop time of 0.490514 on 1 procs for 438 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205347889 -395.205386191 -395.205386191 Force two-norm initial, final = 0.0927724 2.49176e-05 Force max component initial, final = 0.0573987 2.23272e-05 Final line search alpha, max atom move = 1 2.23272e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43204 | 0.43204 | 0.43204 | 0.0 | 88.08 Neigh | 0.0043566 | 0.0043566 | 0.0043566 | 0.0 | 0.89 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.69 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.10 Other | | 0.04034 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 58325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58325 -395.2117 -395.2117 -41.587141 -34.493214 -47.248248 -43.01996 -395.2117 0 58400 -395.21173 -395.21173 0.025758927 0.051378383 -0.21169893 0.23759732 -395.21173 0 58500 -395.21173 -395.21173 -0.013315743 0.08679388 -0.059570197 -0.067170911 -395.21173 0 58600 -395.21173 -395.21173 -0.00032287097 -0.0004410793 -3.3820507e-05 -0.00049371309 -395.21173 0 58700 -395.21173 -395.21173 9.4964141e-05 0.00010548059 8.4722221e-05 9.4689615e-05 -395.21173 0 58800 -395.21173 -395.21173 -2.5832672e-09 -3.1999604e-09 -3.3337507e-09 -1.2160906e-09 -395.21173 0 58849 -395.21173 -395.21173 2.0168081e-09 1.3106908e-09 3.307739e-09 1.4319946e-09 -395.21173 0 Loop time of 0.586183 on 1 procs for 524 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2117019 -395.211734241 -395.211734241 Force two-norm initial, final = 0.0885072 5.07208e-12 Force max component initial, final = 0.0566929 3.96879e-12 Final line search alpha, max atom move = 1 3.96879e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51605 | 0.51605 | 0.51605 | 0.0 | 88.04 Neigh | 0.004379 | 0.004379 | 0.004379 | 0.0 | 0.75 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.71 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.09 Other | | 0.0492 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58849 -395.2179 -395.2179 -39.386493 -32.055455 -46.297915 -39.80611 -395.2179 0 58900 -395.21793 -395.21793 -0.76222801 -1.7803607 2.0710591 -2.5773824 -395.21793 0 59000 -395.21793 -395.21793 -0.021557671 0.19272049 -0.012497577 -0.24489592 -395.21793 0 59100 -395.21793 -395.21793 -0.0060656991 -0.0048591079 0.001407183 -0.014745173 -395.21793 0 59200 -395.21793 -395.21793 -0.0050985181 -0.0074479323 -0.020154546 0.012306924 -395.21793 0 59300 -395.21793 -395.21793 1.6115039e-05 0.00057696192 0.00017074132 -0.00069935813 -395.21793 0 59400 -395.21793 -395.21793 4.7833515e-06 1.0750131e-05 7.338806e-06 -3.7388829e-06 -395.21793 0 59500 -395.21793 -395.21793 4.2372469e-08 8.5599902e-08 1.9329106e-08 2.2188399e-08 -395.21793 0 59600 -395.21793 -395.21793 8.7814743e-09 2.137286e-08 9.501429e-09 -4.5298664e-09 -395.21793 0 59686 -395.21793 -395.21793 -2.7983376e-09 2.1558528e-10 -5.0491141e-09 -3.5614839e-09 -395.21793 0 Loop time of 1.28028 on 1 procs for 837 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217904707 -395.217931767 -395.217931767 Force two-norm initial, final = 0.0839645 7.49502e-12 Force max component initial, final = 0.0555492 6.05784e-12 Final line search alpha, max atom move = 1 6.05784e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 89.43 Neigh | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.16 Comm | 0.043482 | 0.043482 | 0.043482 | 0.0 | 3.40 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.07 Other | | 0.08871 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59686 -395.22391 -395.22391 -37.084902 -29.591642 -44.99615 -36.666916 -395.22391 0 59700 -395.22393 -395.22393 0.12892044 1.5921954 2.3018327 -3.5072668 -395.22393 0 59800 -395.22393 -395.22393 0.70014166 -0.83068092 1.1212487 1.8098572 -395.22393 0 59900 -395.22393 -395.22393 0.61831883 1.238518 0.21418655 0.40225188 -395.22393 0 60000 -395.22393 -395.22393 0.22276114 -0.24689516 0.5312209 0.38395767 -395.22393 0 60100 -395.22393 -395.22393 0.00051513173 -0.0052574821 0.0012585353 0.005544342 -395.22393 0 60200 -395.22393 -395.22393 0.0016669052 0.0017360285 0.0013862669 0.0018784203 -395.22393 0 60300 -395.22393 -395.22393 1.0560655e-07 -5.8649763e-08 1.4688465e-06 -1.0933771e-06 -395.22393 0 60400 -395.22393 -395.22393 1.1532657e-08 9.840697e-09 9.6154209e-09 1.5141852e-08 -395.22393 0 60500 -395.22393 -395.22393 1.6362784e-08 9.6058709e-09 1.0339729e-08 2.9142753e-08 -395.22393 0 60561 -395.22393 -395.22393 5.7070597e-10 4.769768e-09 -1.5076635e-10 -2.9068837e-09 -395.22393 0 Loop time of 1.93944 on 1 procs for 875 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.223908108 -395.22393063 -395.22393063 Force two-norm initial, final = 0.0792483 6.87396e-12 Force max component initial, final = 0.0539842 5.72228e-12 Final line search alpha, max atom move = 1 5.72228e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.734 | 1.734 | 1.734 | 0.0 | 89.41 Neigh | 0.0057671 | 0.0057671 | 0.0057671 | 0.0 | 0.30 Comm | 0.058905 | 0.058905 | 0.058905 | 0.0 | 3.04 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.05 Other | | 0.1396 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 60561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60561 -395.22967 -395.22967 -34.8264 -27.257167 -43.49128 -33.730755 -395.22967 0 60600 -395.22969 -395.22969 2.0493589 0.38064345 3.4192163 2.3482171 -395.22969 0 60700 -395.22969 -395.22969 0.86505555 1.3955478 1.6013637 -0.40174478 -395.22969 0 60800 -395.22969 -395.22969 0.60407458 1.1398972 0.19976593 0.47256059 -395.22969 0 60900 -395.22969 -395.22969 0.42312252 -0.082950271 0.61892206 0.73339578 -395.22969 0 61000 -395.22969 -395.22969 4.3516341e-05 -0.0018668017 0.0011473199 0.00085003088 -395.22969 0 61100 -395.22969 -395.22969 -0.0015451844 -0.0027519756 -0.0030692857 0.0011857082 -395.22969 0 61200 -395.22969 -395.22969 -0.00020533728 5.7050814e-06 -0.00060222019 -1.9496723e-05 -395.22969 0 61300 -395.22969 -395.22969 3.6319858e-08 5.8831776e-06 -2.92178e-06 -2.852438e-06 -395.22969 0 61400 -395.22969 -395.22969 -1.9015495e-09 1.1392325e-09 -7.1102857e-10 -6.1328524e-09 -395.22969 0 61404 -395.22969 -395.22969 -7.4010135e-09 -7.3954045e-09 -8.4248374e-09 -6.3827986e-09 -395.22969 0 Loop time of 1.21469 on 1 procs for 843 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.229671793 -395.229690547 -395.229690547 Force two-norm initial, final = 0.0746376 1.80844e-11 Force max component initial, final = 0.052176 1.0107e-11 Final line search alpha, max atom move = 1 1.0107e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 88.12 Neigh | 0.0026383 | 0.0026383 | 0.0026383 | 0.0 | 0.22 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.08 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.07 Other | | 0.1153 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 61404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61404 -395.23516 -395.23516 -32.622128 -25.03825 -41.806123 -31.022011 -395.23516 0 61500 -395.23518 -395.23518 0.50819154 0.65453009 0.027206423 0.84283812 -395.23518 0 61600 -395.23518 -395.23518 0.14025943 0.47699025 0.022276804 -0.07848876 -395.23518 0 61700 -395.23518 -395.23518 0.20574387 0.25948124 0.046627414 0.31112295 -395.23518 0 61800 -395.23518 -395.23518 -0.012280403 0.020365118 -0.06610129 0.0088949648 -395.23518 0 61900 -395.23518 -395.23518 -0.0086046451 -0.0060770569 -0.0097662062 -0.0099706722 -395.23518 0 62000 -395.23518 -395.23518 0.00084044807 8.1265924e-05 0.0010990811 0.0013409972 -395.23518 0 62065 -395.23518 -395.23518 -0.0027448942 -0.0024910201 -0.0042252829 -0.0015183796 -395.23518 0 Loop time of 0.810595 on 1 procs for 661 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.235162774 -395.235178423 -395.235178423 Force two-norm initial, final = 0.0701415 6.2057e-06 Force max component initial, final = 0.0501518 5.06868e-06 Final line search alpha, max atom move = 1 5.06868e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71832 | 0.71832 | 0.71832 | 0.0 | 88.62 Neigh | 0.0055547 | 0.0055547 | 0.0055547 | 0.0 | 0.69 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 2.58 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.08 Other | | 0.06506 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62065 -395.24036 -395.24036 -30.435976 -22.858866 -39.935798 -28.513265 -395.24036 0 62100 -395.24037 -395.24037 -0.2919395 -0.27942634 -1.0386544 0.44226225 -395.24037 0 62200 -395.24037 -395.24037 -0.017461816 0.094523868 -0.21320497 0.066295651 -395.24037 0 62300 -395.24037 -395.24037 0.0002020502 0.00060178439 0.001493303 -0.0014889367 -395.24037 0 62324 -395.24037 -395.24037 0.00061043987 0.00030605119 0.00044864902 0.0010766194 -395.24037 0 Loop time of 0.431102 on 1 procs for 259 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240355061 -395.24036813 -395.24036813 Force two-norm initial, final = 0.0656807 1.57041e-06 Force max component initial, final = 0.0479059 1.29144e-06 Final line search alpha, max atom move = 1 1.29144e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35249 | 0.35249 | 0.35249 | 0.0 | 81.77 Neigh | 0.016314 | 0.016314 | 0.016314 | 0.0 | 3.78 Comm | 0.0083225 | 0.0083225 | 0.0083225 | 0.0 | 1.93 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.06 Other | | 0.05365 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62324 -395.24523 -395.24523 -28.351836 -20.792246 -38.007982 -26.25528 -395.24523 0 62400 -395.24524 -395.24524 -0.8886145 -0.9551133 -1.1066554 -0.60407476 -395.24524 0 62500 -395.24524 -395.24524 -0.35761493 -0.18889591 -0.44684065 -0.43710822 -395.24524 0 62600 -395.24524 -395.24524 -0.55644279 -0.67903388 -0.36080501 -0.62948947 -395.24524 0 62700 -395.24524 -395.24524 -0.18671514 -0.13026472 -0.26872281 -0.1611579 -395.24524 0 62764 -395.24524 -395.24524 0.0012789472 -0.0017184872 0.00211895 0.0034363786 -395.24524 0 Loop time of 0.509804 on 1 procs for 440 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245228878 -395.245239862 -395.245239862 Force two-norm initial, final = 0.0614262 1.30316e-05 Force max component initial, final = 0.0455914 4.12189e-06 Final line search alpha, max atom move = 1 4.12189e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45176 | 0.45176 | 0.45176 | 0.0 | 88.61 Neigh | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.17 Comm | 0.013597 | 0.013597 | 0.013597 | 0.0 | 2.67 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.043 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62764 -395.24977 -395.24977 -26.447402 -18.907112 -36.153071 -24.282022 -395.24977 0 62800 -395.24978 -395.24978 -0.16060353 -1.1023024 0.59270337 0.027788428 -395.24978 0 62900 -395.24978 -395.24978 0.068315003 0.098100097 0.065246874 0.041598037 -395.24978 0 63000 -395.24978 -395.24978 -0.02038012 0.007046498 -0.0056097766 -0.062577082 -395.24978 0 63100 -395.24978 -395.24978 -0.0031354662 -0.015374632 0.011643591 -0.0056753574 -395.24978 0 63200 -395.24978 -395.24978 -1.1391314e-06 -2.2073347e-05 2.0110881e-05 -1.4549278e-06 -395.24978 0 63300 -395.24978 -395.24978 -4.1720996e-07 -7.4833451e-07 -9.9582419e-07 4.9252882e-07 -395.24978 0 63374 -395.24978 -395.24978 -2.5744416e-08 -1.5391813e-07 1.5340043e-08 6.1344843e-08 -395.24978 0 Loop time of 0.832101 on 1 procs for 610 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.249769293 -395.249778629 -395.249778629 Force two-norm initial, final = 0.0575398 2.09196e-10 Force max component initial, final = 0.0433646 1.84614e-10 Final line search alpha, max atom move = 1 1.84614e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72835 | 0.72835 | 0.72835 | 0.0 | 87.53 Neigh | 0.0026321 | 0.0026321 | 0.0026321 | 0.0 | 0.32 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 2.30 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.08 Other | | 0.08121 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 63374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63374 -395.25397 -395.25397 -24.684603 -17.13051 -34.378173 -22.545125 -395.25397 0 63400 -395.25397 -395.25397 0.094802181 0.088286704 0.24617672 -0.050056881 -395.25397 0 63500 -395.25397 -395.25397 0.010916961 -0.046555215 -0.12815062 0.20745671 -395.25397 0 63600 -395.25397 -395.25397 0.33636915 0.31410603 0.65955086 0.035450567 -395.25397 0 63700 -395.25397 -395.25397 -0.14740394 -0.1158879 -0.20403477 -0.12228914 -395.25397 0 63800 -395.25397 -395.25397 0.0048300464 0.0040104797 0.0041962919 0.0062833677 -395.25397 0 63900 -395.25397 -395.25397 -7.0802143e-05 0.0010476827 1.3032421e-05 -0.0012731216 -395.25397 0 64000 -395.25397 -395.25397 1.098139e-06 3.2641557e-06 -2.0305043e-05 2.0335304e-05 -395.25397 0 64100 -395.25397 -395.25397 5.3698802e-08 -2.422995e-08 -9.1160589e-08 2.7648695e-07 -395.25397 0 64200 -395.25397 -395.25397 1.3486481e-08 2.6132037e-08 -9.4705618e-09 2.3797969e-08 -395.25397 0 64300 -395.25397 -395.25397 -5.9904854e-08 -5.1591806e-08 -8.165077e-08 -4.6471986e-08 -395.25397 0 64400 -395.25397 -395.25397 -1.7971491e-11 -3.368835e-10 4.7060017e-10 -1.8763114e-10 -395.25397 0 64440 -395.25397 -395.25397 5.7716371e-10 1.1968347e-09 4.0811666e-10 1.2653973e-10 -395.25397 0 Loop time of 1.29112 on 1 procs for 1066 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253965297 -395.253973336 -395.253973336 Force two-norm initial, final = 0.0539548 1.71759e-12 Force max component initial, final = 0.0412341 1.43546e-12 Final line search alpha, max atom move = 1 1.43546e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 87.57 Neigh | 0.0033782 | 0.0033782 | 0.0033782 | 0.0 | 0.26 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 3.40 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.08 Other | | 0.1119 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23980 ave 23980 max 23980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23980 Ave neighs/atom = 206.724 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 : 64440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64440 -395.25781 -395.25781 -23.01731 -15.399465 -32.67803 -20.974436 -395.25781 0 64500 -395.25782 -395.25782 -0.60106363 1.1268751 -1.976357 -0.95370896 -395.25782 0 64600 -395.25782 -395.25782 -0.068265932 -0.14142187 -0.11722603 0.053850098 -395.25782 0 64700 -395.25782 -395.25782 -0.031729443 -0.046248489 -0.043256879 -0.0056829619 -395.25782 0 64800 -395.25782 -395.25782 -0.056777924 -0.074962581 -0.03842894 -0.05694225 -395.25782 0 64900 -395.25782 -395.25782 -9.0595685e-07 8.5195083e-06 2.9097947e-06 -1.4147174e-05 -395.25782 0 65000 -395.25782 -395.25782 -1.7681043e-09 -7.7607169e-08 5.2663517e-08 1.9639339e-08 -395.25782 0 65100 -395.25782 -395.25782 -7.5281082e-09 -1.4326348e-08 -1.209373e-09 -7.048604e-09 -395.25782 0 65119 -395.25782 -395.25782 3.7553602e-09 4.0873925e-09 3.0490802e-09 4.1296079e-09 -395.25782 0 Loop time of 0.801518 on 1 procs for 679 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257809207 -395.257816177 -395.257816177 Force two-norm initial, final = 0.0505889 8.34046e-12 Force max component initial, final = 0.0391935 4.95287e-12 Final line search alpha, max atom move = 1 4.95287e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71349 | 0.71349 | 0.71349 | 0.0 | 89.02 Neigh | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.21 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.55 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.09 Other | | 0.06496 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23992 ave 23992 max 23992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23992 Ave neighs/atom = 206.828 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 : 65119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65119 -395.2613 -395.2613 -21.380269 -13.617392 -31.022705 -19.500711 -395.2613 0 65200 -395.2613 -395.2613 0.057161643 0.10303256 0.026434727 0.042017639 -395.2613 0 65300 -395.2613 -395.2613 -6.9618416e-05 -0.0010686192 -0.0011939432 0.0020537071 -395.2613 0 65400 -395.2613 -395.2613 9.3546217e-05 0.00092867195 -0.00068245494 3.4421645e-05 -395.2613 0 65500 -395.2613 -395.2613 5.9324494e-07 5.283411e-07 6.3323382e-07 6.181599e-07 -395.2613 0 65600 -395.2613 -395.2613 -1.5321384e-08 1.9039259e-08 1.2787563e-08 -7.7790973e-08 -395.2613 0 65700 -395.2613 -395.2613 6.9063155e-09 1.4258132e-08 5.2990647e-09 1.16175e-09 -395.2613 0 65800 -395.2613 -395.2613 -6.1920602e-10 -3.5285564e-10 -1.0824422e-09 -4.2232028e-10 -395.2613 0 Loop time of 0.840794 on 1 procs for 681 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.261295914 -395.261301974 -395.261301974 Force two-norm initial, final = 0.0473307 1.56013e-12 Force max component initial, final = 0.0372069 1.29821e-12 Final line search alpha, max atom move = 1 1.29821e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7414 | 0.7414 | 0.7414 | 0.0 | 88.18 Neigh | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.22 Comm | 0.019777 | 0.019777 | 0.019777 | 0.0 | 2.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.08 Other | | 0.07691 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 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 : 65800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65800 -395.26442 -395.26442 -19.70807 -11.694726 -29.37741 -18.052075 -395.26442 0 65900 -395.26443 -395.26443 0.30177114 0.15739407 0.56887025 0.17904909 -395.26443 0 66000 -395.26443 -395.26443 0.25284177 0.15465543 0.13883357 0.4650363 -395.26443 0 66088 -395.26443 -395.26443 0.044199862 0.010426004 0.091522129 0.030651451 -395.26443 0 Loop time of 0.336344 on 1 procs for 288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264422164 -395.264427407 -395.264427407 Force two-norm initial, final = 0.0440763 0.000174713 Force max component initial, final = 0.0352326 0.000109763 Final line search alpha, max atom move = 1 0.000109763 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29792 | 0.29792 | 0.29792 | 0.0 | 88.57 Neigh | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.26 Comm | 0.0089028 | 0.0089028 | 0.0089028 | 0.0 | 2.65 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.09 Other | | 0.02832 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66088 -395.26719 -395.26719 -17.923844 -9.5782125 -27.654776 -16.538543 -395.26719 0 66100 -395.26719 -395.26719 2.0960713 1.9779433 1.6492418 2.6610289 -395.26719 0 66200 -395.26719 -395.26719 0.0038782673 -0.0019531619 0.001043914 0.01254405 -395.26719 0 66293 -395.26719 -395.26719 -0.0069371467 -0.02293551 -0.0059207957 0.0080448659 -395.26719 0 Loop time of 0.329957 on 1 procs for 205 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267185914 -395.267190489 -395.267190489 Force two-norm initial, final = 0.040687 3.5625e-05 Force max component initial, final = 0.0331657 2.75051e-05 Final line search alpha, max atom move = 1 2.75051e-05 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30212 | 0.30212 | 0.30212 | 0.0 | 91.56 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.29 Comm | 0.0064044 | 0.0064044 | 0.0064044 | 0.0 | 1.94 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.07 Other | | 0.0202 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24152 ave 24152 max 24152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24152 Ave neighs/atom = 208.207 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66293 -395.26959 -395.26959 -16.131458 -7.2738302 -26.128576 -14.991967 -395.26959 0 66300 -395.26959 -395.26959 -0.69867959 -0.79576793 -0.55304232 -0.74722852 -395.26959 0 66400 -395.26959 -395.26959 -0.1046504 -0.09938046 0.079979247 -0.29454999 -395.26959 0 66500 -395.26959 -395.26959 -0.008743402 -0.010412572 -0.014873195 -0.00094443921 -395.26959 0 66600 -395.26959 -395.26959 -0.017678426 -0.024511852 -0.0063651165 -0.02215831 -395.26959 0 66700 -395.26959 -395.26959 -6.1273531e-06 -0.00051583141 -9.7131594e-05 0.00059458094 -395.26959 0 66800 -395.26959 -395.26959 8.6960824e-08 1.2305721e-07 1.0708154e-07 3.074372e-08 -395.26959 0 66805 -395.26959 -395.26959 -3.5978105e-08 -1.833795e-07 -3.0231551e-07 3.777607e-07 -395.26959 0 Loop time of 0.587083 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269586287 -395.269590068 -395.269590068 Force two-norm initial, final = 0.0375001 6.23623e-10 Force max component initial, final = 0.0313345 4.53019e-10 Final line search alpha, max atom move = 1 4.53019e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51895 | 0.51895 | 0.51895 | 0.0 | 88.39 Neigh | 0.0025778 | 0.0025778 | 0.0025778 | 0.0 | 0.44 Comm | 0.015625 | 0.015625 | 0.015625 | 0.0 | 2.66 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.09 Other | | 0.04922 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 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 : 66805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66805 -395.27162 -395.27162 -14.116018 -4.6095906 -24.462576 -13.275886 -395.27162 0 66900 -395.27163 -395.27163 0.12141147 0.37766521 -0.16901701 0.1555862 -395.27163 0 67000 -395.27163 -395.27163 0.061723795 0.050204805 0.086151261 0.048815319 -395.27163 0 67100 -395.27163 -395.27163 0.0057814121 0.0037499354 -0.0034531987 0.0170475 -395.27163 0 67200 -395.27163 -395.27163 0.00086366732 0.0027664749 -0.0015261195 0.0013506465 -395.27163 0 67300 -395.27163 -395.27163 5.1434887e-08 7.2284603e-08 3.4310196e-08 4.7709862e-08 -395.27163 0 67400 -395.27163 -395.27163 -5.4525172e-11 -2.7864862e-10 -7.9006756e-10 9.0514066e-10 -395.27163 0 67500 -395.27163 -395.27163 -9.416469e-10 -1.5194948e-09 -1.1087886e-09 -1.9665723e-10 -395.27163 0 67582 -395.27163 -395.27163 -2.1777064e-10 -1.851979e-09 8.4130471e-10 3.573624e-10 -395.27163 0 Loop time of 1.04769 on 1 procs for 777 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27162221 -395.271625305 -395.271625305 Force two-norm initial, final = 0.0341269 2.60131e-12 Force max component initial, final = 0.0293359 2.22085e-12 Final line search alpha, max atom move = 1 2.22085e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9285 | 0.9285 | 0.9285 | 0.0 | 88.62 Neigh | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.13 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 2.36 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.08 Other | | 0.09213 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67582 -395.27329 -395.27329 -11.925661 -1.6487862 -22.770837 -11.35736 -395.27329 0 67600 -395.27329 -395.27329 0.19583104 -1.7654245 0.67164781 1.6812698 -395.27329 0 67700 -395.2733 -395.2733 0.028681055 -0.042893593 0.034790667 0.09414609 -395.2733 0 67800 -395.2733 -395.2733 0.017045592 0.0069644724 0.023804621 0.020367682 -395.2733 0 67900 -395.2733 -395.2733 0.00021409472 0.00095866988 -0.00011689935 -0.00019948637 -395.2733 0 68000 -395.2733 -395.2733 6.6994544e-09 -4.363696e-09 1.3301299e-08 1.116076e-08 -395.2733 0 68100 -395.2733 -395.2733 3.0185723e-09 -1.0902335e-08 2.721068e-09 1.7236984e-08 -395.2733 0 68160 -395.2733 -395.2733 1.4894663e-09 9.8880979e-10 1.1393689e-09 2.3402202e-09 -395.2733 0 Loop time of 0.879992 on 1 procs for 578 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273292779 -395.273295215 -395.273295215 Force two-norm initial, final = 0.0308264 5.39744e-12 Force max component initial, final = 0.0273065 2.80633e-12 Final line search alpha, max atom move = 1 2.80633e-12 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78514 | 0.78514 | 0.78514 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.07648 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24168 ave 24168 max 24168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24168 Ave neighs/atom = 208.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68160 -395.2746 -395.2746 -9.5479757 1.6292442 -21.059941 -9.2132299 -395.2746 0 68200 -395.2746 -395.2746 -0.39137447 0.71969491 -1.8341741 -0.059644186 -395.2746 0 68300 -395.2746 -395.2746 -0.20546029 -0.31609635 -0.12434648 -0.17593804 -395.2746 0 68302 -395.2746 -395.2746 -0.027571537 -0.0099948308 -0.041267626 -0.031452154 -395.2746 0 Loop time of 0.156758 on 1 procs for 142 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274596597 -395.274598436 -395.274598436 Force two-norm initial, final = 0.0278295 8.46932e-05 Force max component initial, final = 0.0252544 4.94873e-05 Final line search alpha, max atom move = 1 4.94873e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13965 | 0.13965 | 0.13965 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041735 | 0.0041735 | 0.0041735 | 0.0 | 2.66 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.09 Other | | 0.01275 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68302 -395.27553 -395.27553 -7.0108035 5.2027511 -19.382514 -6.8526475 -395.27553 0 68400 -395.27553 -395.27553 0.0034967214 -0.0026675067 0.022530848 -0.0093731769 -395.27553 0 68500 -395.27553 -395.27553 -0.18431878 -0.14599568 -0.21639642 -0.19056425 -395.27553 0 68600 -395.27553 -395.27553 0.0002266715 0.00079664567 0.00025682681 -0.00037345797 -395.27553 0 68700 -395.27553 -395.27553 -1.12345e-05 -5.7864797e-05 5.3554163e-05 -2.9392866e-05 -395.27553 0 68738 -395.27553 -395.27553 -1.2537616e-05 -1.3345967e-06 -6.4905766e-06 -2.9787674e-05 -395.27553 0 Loop time of 0.643398 on 1 procs for 436 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2755317 -395.275533054 -395.275533054 Force two-norm initial, final = 0.0255695 3.81113e-08 Force max component initial, final = 0.0232426 3.57197e-08 Final line search alpha, max atom move = 1 3.57197e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57324 | 0.57324 | 0.57324 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 2.01 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.07 Other | | 0.05668 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68738 -395.2761 -395.2761 -4.2384816 9.0793967 -17.625371 -4.1694709 -395.2761 0 68800 -395.2761 -395.2761 -0.053748324 -0.69316872 0.31708875 0.214835 -395.2761 0 68900 -395.2761 -395.2761 -0.023731048 -0.027465491 -0.022947279 -0.020780376 -395.2761 0 68970 -395.2761 -395.2761 -0.0004069821 -0.0001562665 -0.00035069911 -0.00071398068 -395.2761 0 Loop time of 0.298938 on 1 procs for 232 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276095453 -395.276096468 -395.276096468 Force two-norm initial, final = 0.0243853 2.15206e-06 Force max component initial, final = 0.0211353 8.56158e-07 Final line search alpha, max atom move = 1 8.56158e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25952 | 0.25952 | 0.25952 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073342 | 0.0073342 | 0.0073342 | 0.0 | 2.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.08 Other | | 0.03181 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68970 -395.27628 -395.27628 -1.3275946 13.195439 -15.922185 -1.2560374 -395.27628 0 69000 -395.27629 -395.27629 0.15401883 -0.36545458 1.3211927 -0.49368161 -395.27629 0 69100 -395.27629 -395.27629 -0.018389774 0.067122815 -0.068804141 -0.053487996 -395.27629 0 69200 -395.27629 -395.27629 0.015210682 0.06278418 0.00037931486 -0.017531449 -395.27629 0 69300 -395.27629 -395.27629 -0.0061117116 -0.01233814 -0.004687256 -0.0013097386 -395.27629 0 69400 -395.27629 -395.27629 0.00054118146 0.00021895866 0.0011606607 0.00024392498 -395.27629 0 69410 -395.27629 -395.27629 0.00099202375 0.001038505 0.00083943144 0.0010981348 -395.27629 0 Loop time of 0.593272 on 1 procs for 440 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276284394 -395.276285307 -395.276285307 Force two-norm initial, final = 0.0249078 2.0751e-06 Force max component initial, final = 0.0190928 1.31681e-06 Final line search alpha, max atom move = 1 1.31681e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53853 | 0.53853 | 0.53853 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01304 | 0.01304 | 0.01304 | 0.0 | 2.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.08 Other | | 0.04115 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69410 -395.27606 -395.27606 1.5111137 -10.577908 13.359272 1.7519772 -395.27606 0 69500 -395.27606 -395.27606 0.61975459 0.11797048 1.0106969 0.73059638 -395.27606 0 69600 -395.27606 -395.27606 0.10641977 0.32217411 0.020647216 -0.023562021 -395.27606 0 69700 -395.27606 -395.27606 0.10422382 0.067727558 0.21110797 0.033835942 -395.27606 0 69800 -395.27606 -395.27606 -0.0036083488 -0.0084382211 -0.0016339107 -0.00075291467 -395.27606 0 69900 -395.27606 -395.27606 -0.00095186155 -0.010969102 0.00032584638 0.0077876711 -395.27606 0 70000 -395.27606 -395.27606 0.00076959904 0.00096740693 0.00070785395 0.00063353625 -395.27606 0 70100 -395.27606 -395.27606 -1.0147583e-06 -1.1645375e-05 9.7775288e-06 -1.1764284e-06 -395.27606 0 70200 -395.27606 -395.27606 5.3071684e-08 1.5471609e-07 -1.3515214e-07 1.396511e-07 -395.27606 0 70300 -395.27606 -395.27606 1.2715453e-08 2.3727628e-08 1.898591e-08 -4.5671788e-09 -395.27606 0 70303 -395.27606 -395.27606 1.6322766e-08 1.4960982e-08 1.7867977e-08 1.6139339e-08 -395.27606 0 Loop time of 0.996994 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276058229 -395.276059498 -395.276059498 Force two-norm initial, final = 0.0206813 3.57506e-11 Force max component initial, final = 0.0160195 2.14256e-11 Final line search alpha, max atom move = 1 2.14256e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88607 | 0.88607 | 0.88607 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 2.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.09 Other | | 0.08346 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70303 -395.27537 -395.27537 5.144826 -5.8566775 15.337464 5.953691 -395.27537 0 70400 -395.27537 -395.27537 1.4403443 1.1860251 1.4972481 1.6377597 -395.27537 0 70500 -395.27537 -395.27537 0.0020176186 0.0045016156 0.0023612299 -0.00080998969 -395.27537 0 70600 -395.27537 -395.27537 -0.00093280251 -0.00059753685 -0.000690463 -0.0015104077 -395.27537 0 70700 -395.27537 -395.27537 -3.9723045e-05 -4.7383594e-05 -3.2313239e-05 -3.9472302e-05 -395.27537 0 70794 -395.27537 -395.27537 -4.8949265e-10 8.6913763e-10 1.6956775e-09 -4.0332931e-09 -395.27537 0 Loop time of 0.606873 on 1 procs for 491 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.275371789 -395.275373266 -395.275373266 Force two-norm initial, final = 0.0211219 8.19814e-12 Force max component initial, final = 0.0183916 4.83646e-12 Final line search alpha, max atom move = 1 4.83646e-12 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53747 | 0.53747 | 0.53747 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.08 Other | | 0.05506 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70794 -395.27423 -395.27423 8.5941046 -1.4221362 17.335049 9.8694008 -395.27423 0 70800 -395.27423 -395.27423 -2.0113745 -3.8843235 0.27555762 -2.4253575 -395.27423 0 70900 -395.27423 -395.27423 0.037199871 0.11476533 0.15876816 -0.16193387 -395.27423 0 71000 -395.27423 -395.27423 4.8002161e-05 0.00055057726 -9.0920008e-05 -0.00031565077 -395.27423 0 71100 -395.27423 -395.27423 -0.0001345105 0.0002751338 -0.0003226366 -0.00035602871 -395.27423 0 71200 -395.27423 -395.27423 -3.1538961e-06 6.4133168e-07 3.1960563e-06 -1.3299076e-05 -395.27423 0 71239 -395.27423 -395.27423 -1.0759221e-08 9.0086956e-09 -6.6064786e-10 -4.0625712e-08 -395.27423 0 Loop time of 0.47753 on 1 procs for 445 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274227956 -395.274229992 -395.274229992 Force two-norm initial, final = 0.0242233 5.19732e-11 Force max component initial, final = 0.0207871 4.87162e-11 Final line search alpha, max atom move = 1 4.87162e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42471 | 0.42471 | 0.42471 | 0.0 | 88.94 Neigh | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.19 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 2.65 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.10 Other | | 0.03872 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71239 -395.27263 -395.27263 11.828215 2.6763671 19.337005 13.471271 -395.27263 0 71300 -395.27263 -395.27263 0.14051464 0.070144761 -0.27610401 0.62750317 -395.27263 0 71400 -395.27263 -395.27263 0.088481632 0.08774098 0.10129215 0.07641176 -395.27263 0 71500 -395.27263 -395.27263 0.021755389 0.022903424 0.019284793 0.02307795 -395.27263 0 71600 -395.27263 -395.27263 0.012352525 0.019563896 -0.0013490064 0.018842685 -395.27263 0 71700 -395.27263 -395.27263 -4.7568036e-05 0.00026993481 -0.00015819959 -0.00025443933 -395.27263 0 71800 -395.27263 -395.27263 7.9160532e-06 -1.7304517e-05 -2.0159652e-05 6.1212329e-05 -395.27263 0 71900 -395.27263 -395.27263 -2.6486308e-08 -1.4872637e-08 -2.4035721e-08 -4.0550565e-08 -395.27263 0 72000 -395.27263 -395.27263 -5.6385961e-08 -5.5427281e-08 -6.1385017e-08 -5.2345585e-08 -395.27263 0 72076 -395.27263 -395.27263 -5.9206326e-09 -2.0351479e-08 -2.3889267e-09 4.9785083e-09 -395.27263 0 Loop time of 1.45984 on 1 procs for 837 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272629544 -395.272632396 -395.272632396 Force two-norm initial, final = 0.0287468 2.59043e-11 Force max component initial, final = 0.023188 2.44052e-11 Final line search alpha, max atom move = 1 2.44052e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 88.60 Neigh | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 1.98 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.07 Other | | 0.1354 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24178 ave 24178 max 24178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24178 Ave neighs/atom = 208.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72076 -395.27058 -395.27058 14.825537 6.4033196 21.32837 16.744921 -395.27058 0 72100 -395.27058 -395.27058 -1.7574891 -3.1241009 -3.8230771 1.6747109 -395.27058 0 72200 -395.27058 -395.27058 0.44274269 0.42134474 0.63520025 0.27168306 -395.27058 0 72300 -395.27058 -395.27058 0.08978076 0.10951319 0.23279604 -0.072966944 -395.27058 0 72400 -395.27058 -395.27058 0.093338156 0.17996042 0.17017781 -0.070123762 -395.27058 0 72500 -395.27058 -395.27058 -0.0084258063 -0.0073901633 -0.0053530094 -0.012534246 -395.27058 0 72600 -395.27058 -395.27058 -0.00023479414 -0.00019823181 -0.0003337553 -0.00017239532 -395.27058 0 72700 -395.27058 -395.27058 -3.8322165e-05 -3.2891963e-05 -3.9789254e-05 -4.228528e-05 -395.27058 0 72800 -395.27058 -395.27058 1.8406018e-07 -5.7282405e-07 -3.7389018e-07 1.4988948e-06 -395.27058 0 72900 -395.27058 -395.27058 -1.2310092e-08 -1.3452814e-09 -2.0585592e-08 -1.4999404e-08 -395.27058 0 73000 -395.27058 -395.27058 -1.9088311e-09 -7.3609177e-10 -3.1421664e-09 -1.8482353e-09 -395.27058 0 73028 -395.27058 -395.27058 -5.9193339e-10 -1.5856546e-09 -3.7867874e-10 1.8853318e-10 -395.27058 0 Loop time of 1.55638 on 1 procs for 952 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.270578672 -395.270582507 -395.270582507 Force two-norm initial, final = 0.0337724 2.08568e-12 Force max component initial, final = 0.0255764 1.90153e-12 Final line search alpha, max atom move = 1 1.90153e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 90.45 Neigh | 0.0024278 | 0.0024278 | 0.0024278 | 0.0 | 0.16 Comm | 0.03358 | 0.03358 | 0.03358 | 0.0 | 2.16 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.07 Other | | 0.1113 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73028 -395.26808 -395.26808 17.572058 9.7348815 23.293217 19.688076 -395.26808 0 73100 -395.26808 -395.26808 0.25255596 -0.11308024 0.68584381 0.18490432 -395.26808 0 73200 -395.26808 -395.26808 0.046865288 0.098559263 -0.056871806 0.098908408 -395.26808 0 73300 -395.26808 -395.26808 0.040642088 0.090522592 0.047390365 -0.015986693 -395.26808 0 73400 -395.26808 -395.26808 -0.010799855 0.012266036 0.006978747 -0.051644348 -395.26808 0 73500 -395.26808 -395.26808 -3.6492157e-08 8.7433581e-05 -7.6520373e-05 -1.1022684e-05 -395.26808 0 73600 -395.26808 -395.26808 1.0366833e-08 -3.3445855e-07 -1.488992e-07 5.1445825e-07 -395.26808 0 73700 -395.26808 -395.26808 3.685525e-10 1.7359105e-08 -5.5003776e-08 3.8750329e-08 -395.26808 0 73746 -395.26808 -395.26808 1.2940555e-09 7.9474056e-10 2.4005141e-10 2.8473744e-09 -395.26808 0 Loop time of 0.954482 on 1 procs for 718 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.268076747 -395.268081654 -395.268081654 Force two-norm initial, final = 0.0388024 4.1907e-12 Force max component initial, final = 0.0279332 3.41461e-12 Final line search alpha, max atom move = 1 3.41461e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85017 | 0.85017 | 0.85017 | 0.0 | 89.07 Neigh | 0.003227 | 0.003227 | 0.003227 | 0.0 | 0.34 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.23 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.08 Other | | 0.07893 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 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 : 73746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73746 -395.26512 -395.26512 20.060749 12.657745 25.214503 22.31 -395.26512 0 73800 -395.26513 -395.26513 0.24513297 0.28921436 0.22336771 0.22281683 -395.26513 0 73900 -395.26513 -395.26513 -0.027735277 -0.030705618 -0.063124365 0.010624151 -395.26513 0 74000 -395.26513 -395.26513 0.0072837164 0.0017495635 -0.0013763369 0.021477923 -395.26513 0 74100 -395.26513 -395.26513 -1.8878404e-05 -0.00053595338 0.00032314732 0.00015617085 -395.26513 0 74200 -395.26513 -395.26513 2.8166399e-07 3.670265e-07 3.0261091e-07 1.7535456e-07 -395.26513 0 74300 -395.26513 -395.26513 3.1593756e-08 3.3687696e-08 3.3314296e-08 2.7779275e-08 -395.26513 0 74344 -395.26513 -395.26513 1.2134727e-09 7.3449217e-10 2.0484152e-09 8.5751076e-10 -395.26513 0 Loop time of 0.679151 on 1 procs for 598 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.265124501 -395.26513051 -395.26513051 Force two-norm initial, final = 0.0435872 3.26855e-12 Force max component initial, final = 0.0302379 2.45654e-12 Final line search alpha, max atom move = 1 2.45654e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59932 | 0.59932 | 0.59932 | 0.0 | 88.25 Neigh | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 0.50 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 2.69 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.09 Other | | 0.05747 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 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 : 74344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74344 -395.26172 -395.26172 22.299106 15.175503 27.079314 24.6425 -395.26172 0 74400 -395.26173 -395.26173 0.21575911 0.15575657 0.15606755 0.33545321 -395.26173 0 74500 -395.26173 -395.26173 -0.18170681 0.05569002 -0.37097588 -0.22983457 -395.26173 0 74600 -395.26173 -395.26173 -0.10723177 -0.19072148 -2.0655179e-05 -0.13095317 -395.26173 0 74700 -395.26173 -395.26173 -0.0035057667 -0.13873041 0.096249331 0.031963782 -395.26173 0 74800 -395.26173 -395.26173 1.7027932e-05 0.00012279918 -2.9369432e-05 -4.2345948e-05 -395.26173 0 74900 -395.26173 -395.26173 4.406395e-07 -3.0719098e-06 1.0474778e-06 3.3463505e-06 -395.26173 0 75000 -395.26173 -395.26173 -5.16474e-08 3.8930436e-09 -5.7949348e-08 -1.008859e-07 -395.26173 0 75033 -395.26173 -395.26173 -8.1980819e-08 -4.0573455e-08 -4.7658575e-08 -1.5771043e-07 -395.26173 0 Loop time of 0.804126 on 1 procs for 689 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 = -395.261722101 -395.261729204 -395.261729204 Force two-norm initial, final = 0.0480224 2.04512e-10 Force max component initial, final = 0.0324751 1.89139e-10 Final line search alpha, max atom move = 1 1.89139e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71295 | 0.71295 | 0.71295 | 0.0 | 88.66 Neigh | 0.0032308 | 0.0032308 | 0.0032308 | 0.0 | 0.40 Comm | 0.021066 | 0.021066 | 0.021066 | 0.0 | 2.62 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.06603 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 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 : 75033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75033 -395.25787 -395.25787 24.348517 17.354584 28.921309 26.769657 -395.25787 0 75100 -395.25788 -395.25788 1.3602735 2.1841917 0.30858837 1.5880404 -395.25788 0 75200 -395.25788 -395.25788 0.02614234 0.017782941 0.0283884 0.032255677 -395.25788 0 75300 -395.25788 -395.25788 0.015087437 0.021186435 0.011972673 0.012103202 -395.25788 0 75324 -395.25788 -395.25788 0.036922185 0.060609737 0.028818019 0.021338801 -395.25788 0 Loop time of 0.561084 on 1 procs for 291 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257869497 -395.257877698 -395.257877698 Force two-norm initial, final = 0.0521696 9.16464e-05 Force max component initial, final = 0.0346852 7.26914e-05 Final line search alpha, max atom move = 1 7.26914e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52542 | 0.52542 | 0.52542 | 0.0 | 93.64 Neigh | 0.0019951 | 0.0019951 | 0.0019951 | 0.0 | 0.36 Comm | 0.0082729 | 0.0082729 | 0.0082729 | 0.0 | 1.47 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.05 Other | | 0.02506 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24154 ave 24154 max 24154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24154 Ave neighs/atom = 208.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75324 -395.25357 -395.25357 26.303123 19.32796 30.802936 28.778474 -395.25357 0 75400 -395.25358 -395.25358 -0.47224893 -0.15962551 -0.34501811 -0.91210316 -395.25358 0 75500 -395.25358 -395.25358 -0.17895901 -0.20882673 -0.27388115 -0.054169167 -395.25358 0 75600 -395.25358 -395.25358 -0.22778795 -0.3262451 -0.31710932 -0.040009437 -395.25358 0 75700 -395.25358 -395.25358 -0.00595817 -0.0040954356 -0.0036202702 -0.010158804 -395.25358 0 75746 -395.25358 -395.25358 -0.0023230513 0.015995387 0.0086677831 -0.031632324 -395.25358 0 Loop time of 0.785475 on 1 procs for 422 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253567097 -395.253576415 -395.253576415 Force two-norm initial, final = 0.0561791 4.4097e-05 Force max component initial, final = 0.036943 3.79385e-05 Final line search alpha, max atom move = 1 3.79385e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70319 | 0.70319 | 0.70319 | 0.0 | 89.52 Neigh | 0.0035415 | 0.0035415 | 0.0035415 | 0.0 | 0.45 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 1.86 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.06358 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24034 ave 24034 max 24034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24034 Ave neighs/atom = 207.19 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 : 75746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75746 -395.24882 -395.24882 28.079011 20.96983 32.640008 30.627195 -395.24882 0 75800 -395.24883 -395.24883 -0.1677962 -2.440016 0.16116102 1.7754664 -395.24883 0 75900 -395.24883 -395.24883 -0.0099450089 -0.045476149 0.0084549418 0.0071861809 -395.24883 0 76000 -395.24883 -395.24883 2.7346111e-05 0.00026415294 -0.0004497545 0.00026763989 -395.24883 0 76100 -395.24883 -395.24883 -8.9066509e-07 -9.3003251e-07 -8.6568709e-07 -8.7627568e-07 -395.24883 0 76200 -395.24883 -395.24883 -9.7371115e-09 -1.2178378e-08 -1.1789693e-08 -5.2432631e-09 -395.24883 0 76218 -395.24883 -395.24883 -1.7471131e-10 -2.4785703e-09 4.5981112e-10 1.4946252e-09 -395.24883 0 Loop time of 0.952887 on 1 procs for 472 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2488162 -395.248826711 -395.248826711 Force two-norm initial, final = 0.059882 4.44206e-12 Force max component initial, final = 0.0391477 2.97285e-12 Final line search alpha, max atom move = 1 2.97285e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85922 | 0.85922 | 0.85922 | 0.0 | 90.17 Neigh | 0.004781 | 0.004781 | 0.004781 | 0.0 | 0.50 Comm | 0.017766 | 0.017766 | 0.017766 | 0.0 | 1.86 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.06 Other | | 0.07039 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 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 : 76218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76218 -395.24362 -395.24362 29.835907 22.473936 34.499184 32.534602 -395.24362 0 76300 -395.24363 -395.24363 1.6729515 2.4215531 -0.1898705 2.7871721 -395.24363 0 76400 -395.24363 -395.24363 0.36158064 0.72927127 0.17578081 0.17968983 -395.24363 0 76500 -395.24363 -395.24363 0.31226977 0.41310232 0.62202896 -0.098321961 -395.24363 0 76600 -395.24363 -395.24363 0.0006097444 0.00038711706 -0.00044281178 0.0018849279 -395.24363 0 76700 -395.24363 -395.24363 0.00011029341 0.00010708028 -9.4028355e-05 0.0003178283 -395.24363 0 76800 -395.24363 -395.24363 8.9318386e-06 4.7132931e-06 3.7872883e-06 1.8294934e-05 -395.24363 0 76900 -395.24363 -395.24363 -1.5184942e-08 -2.3465531e-08 -2.3811905e-09 -1.9708105e-08 -395.24363 0 77000 -395.24363 -395.24363 4.5238278e-11 -1.9075172e-09 8.3861784e-10 1.2046142e-09 -395.24363 0 77049 -395.24363 -395.24363 -4.2125385e-10 -8.9172632e-10 -7.3295194e-11 -2.9874004e-10 -395.24363 0 Loop time of 1.20164 on 1 procs for 831 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.243619566 -395.243631351 -395.243631351 Force two-norm initial, final = 0.0635813 1.3721e-12 Force max component initial, final = 0.0413791 1.0696e-12 Final line search alpha, max atom move = 1 1.0696e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0591 | 1.0591 | 1.0591 | 0.0 | 88.14 Neigh | 0.0050211 | 0.0050211 | 0.0050211 | 0.0 | 0.42 Comm | 0.031352 | 0.031352 | 0.031352 | 0.0 | 2.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.09 Other | | 0.1049 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23983 ave 23983 max 23983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23983 Ave neighs/atom = 206.75 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 : 77049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77049 -395.23798 -395.23798 31.607166 23.936109 36.42518 34.46021 -395.23798 0 77100 -395.23799 -395.23799 5.0983058 7.4043127 4.618269 3.2723357 -395.23799 0 77200 -395.238 -395.238 -0.091452282 -0.093189278 -0.12078274 -0.060384825 -395.238 0 77300 -395.238 -395.238 -0.018246826 -0.044554359 0.0064820818 -0.016668201 -395.238 0 77400 -395.238 -395.238 0.00088562337 0.0024048788 -0.0007506216 0.0010026129 -395.238 0 77500 -395.238 -395.238 -5.8523183e-08 -2.0408458e-07 2.3522869e-09 2.6162739e-08 -395.238 0 77600 -395.238 -395.238 -6.6315118e-09 -6.5432984e-09 -7.0531334e-09 -6.2981037e-09 -395.238 0 77644 -395.238 -395.238 -1.0033979e-09 -1.1098184e-09 -1.1272641e-09 -7.7311119e-10 -395.238 0 Loop time of 0.909048 on 1 procs for 595 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.237981963 -395.23799521 -395.23799521 Force two-norm initial, final = 0.0673337 4.04993e-12 Force max component initial, final = 0.0436909 1.35215e-12 Final line search alpha, max atom move = 1 1.35215e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.784 | 0.784 | 0.784 | 0.0 | 86.24 Neigh | 0.0040107 | 0.0040107 | 0.0040107 | 0.0 | 0.44 Comm | 0.038622 | 0.038622 | 0.038622 | 0.0 | 4.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.09 Other | | 0.08142 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23967 ave 23967 max 23967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23967 Ave neighs/atom = 206.612 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 : 77644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77644 -395.23191 -395.23191 33.445476 25.417108 38.417831 36.50149 -395.23191 0 77700 -395.23193 -395.23193 0.10935519 0.35040712 1.3861494 -1.4084909 -395.23193 0 77800 -395.23193 -395.23193 0.066210486 0.27755843 0.096528674 -0.17545564 -395.23193 0 77900 -395.23193 -395.23193 0.046624418 -0.01269264 -0.064838659 0.21740455 -395.23193 0 78000 -395.23193 -395.23193 0.0033790328 -0.083911335 -0.033460889 0.12750932 -395.23193 0 78100 -395.23193 -395.23193 5.3335589e-09 1.1537822e-05 -2.8321714e-07 -1.1238604e-05 -395.23193 0 78121 -395.23193 -395.23193 -1.5316453e-08 -2.0509715e-05 -6.1052089e-06 2.6568975e-05 -395.23193 0 Loop time of 0.744816 on 1 procs for 477 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.231911034 -395.231926012 -395.231926012 Force two-norm initial, final = 0.0712449 4.1702e-08 Force max component initial, final = 0.0460829 3.18708e-08 Final line search alpha, max atom move = 1 3.18708e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64991 | 0.64991 | 0.64991 | 0.0 | 87.26 Neigh | 0.0049429 | 0.0049429 | 0.0049429 | 0.0 | 0.66 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 2.43 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.08 Other | | 0.07113 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23967 ave 23967 max 23967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23967 Ave neighs/atom = 206.612 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 : 78121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78121 -395.22542 -395.22542 35.36606 26.946701 40.434892 38.716588 -395.22542 0 78200 -395.22544 -395.22544 0.46551731 1.1405004 0.20001548 0.056036076 -395.22544 0 78300 -395.22544 -395.22544 0.012043908 -0.010306267 0.024965132 0.021472859 -395.22544 0 78400 -395.22544 -395.22544 0.0055731388 0.0059707543 0.0035880072 0.0071606549 -395.22544 0 78500 -395.22544 -395.22544 5.7796579e-06 -0.00019822644 0.00022633256 -1.0767148e-05 -395.22544 0 78600 -395.22544 -395.22544 -1.6197445e-08 -1.9851714e-08 -9.4507515e-09 -1.9289869e-08 -395.22544 0 78666 -395.22544 -395.22544 -2.0581067e-09 -2.464175e-09 -2.3881688e-09 -1.3219762e-09 -395.22544 0 Loop time of 1.15049 on 1 procs for 545 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225418032 -395.225435103 -395.225435103 Force two-norm initial, final = 0.0753425 5.44334e-12 Force max component initial, final = 0.0485046 2.95609e-12 Final line search alpha, max atom move = 1 2.95609e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98509 | 0.98509 | 0.98509 | 0.0 | 85.62 Neigh | 0.0042298 | 0.0042298 | 0.0042298 | 0.0 | 0.37 Comm | 0.031971 | 0.031971 | 0.031971 | 0.0 | 2.78 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.1284 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23967 ave 23967 max 23967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23967 Ave neighs/atom = 206.612 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 : 78666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78666 -395.21852 -395.21852 37.257324 28.410633 42.300277 41.061063 -395.21852 0 78700 -395.21854 -395.21854 -1.0595588 -0.89490809 -0.047491012 -2.2362773 -395.21854 0 78800 -395.21854 -395.21854 -0.063304946 -0.046717952 -0.06554142 -0.077655466 -395.21854 0 78900 -395.21854 -395.21854 -0.0012941167 -0.0064173704 -0.0084952372 0.011030258 -395.21854 0 79000 -395.21854 -395.21854 -0.00034690616 -0.00066992235 -0.00065060551 0.00027980938 -395.21854 0 79100 -395.21854 -395.21854 -8.428047e-07 -2.5839039e-06 -1.9006481e-07 2.4555465e-07 -395.21854 0 79161 -395.21854 -395.21854 -3.8058455e-10 -3.2328022e-09 8.3955107e-10 1.2514975e-09 -395.21854 0 Loop time of 0.642253 on 1 procs for 495 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218519427 -395.218538944 -395.218538944 Force two-norm initial, final = 0.0793972 1.67969e-11 Force max component initial, final = 0.0507446 4.04776e-12 Final line search alpha, max atom move = 1 4.04776e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55579 | 0.55579 | 0.55579 | 0.0 | 86.54 Neigh | 0.007472 | 0.007472 | 0.007472 | 0.0 | 1.16 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 2.44 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.08 Other | | 0.06268 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23967 ave 23967 max 23967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23967 Ave neighs/atom = 206.612 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 : 79161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79161 -395.21124 -395.21124 39.136051 29.859379 43.982705 43.56607 -395.21124 0 79200 -395.21126 -395.21126 -0.43782087 -0.31238304 -0.80244662 -0.19863294 -395.21126 0 79300 -395.21126 -395.21126 0.0069119597 0.011025166 0.040296479 -0.030585766 -395.21126 0 79400 -395.21126 -395.21126 0.013300562 0.011537957 0.014824851 0.013538878 -395.21126 0 79500 -395.21126 -395.21126 2.7854833e-05 5.5500964e-05 1.3702397e-05 1.4361137e-05 -395.21126 0 79573 -395.21126 -395.21126 6.393743e-06 6.5908858e-06 6.5643787e-06 6.0259644e-06 -395.21126 0 Loop time of 0.492815 on 1 procs for 412 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 = -395.211238039 -395.211260445 -395.211260445 Force two-norm initial, final = 0.0834404 1.33194e-08 Force max component initial, final = 0.0527655 7.90737e-09 Final line search alpha, max atom move = 1 7.90737e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4299 | 0.4299 | 0.4299 | 0.0 | 87.23 Neigh | 0.0085137 | 0.0085137 | 0.0085137 | 0.0 | 1.73 Comm | 0.013235 | 0.013235 | 0.013235 | 0.0 | 2.69 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04061 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79573 -395.2036 -395.2036 41.042445 31.373324 45.48286 46.271149 -395.2036 0 79600 -395.20363 -395.20363 -3.8542624 -4.2064838 -3.9994261 -3.3568775 -395.20363 0 79700 -395.20363 -395.20363 -0.093315369 -0.20298661 -0.092004809 0.015045314 -395.20363 0 79800 -395.20363 -395.20363 -0.089497641 -0.058582543 -0.20361449 -0.006295894 -395.20363 0 79900 -395.20363 -395.20363 -0.002477235 0.0013446805 0.0080493255 -0.016825711 -395.20363 0 79947 -395.20363 -395.20363 -7.5732293e-06 -4.0867908e-05 1.4984358e-05 3.163862e-06 -395.20363 0 Loop time of 0.436141 on 1 procs for 374 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 = -395.203603529 -395.203629396 -395.203629396 Force two-norm initial, final = 0.0875537 1.40534e-07 Force max component initial, final = 0.0555137 4.90336e-08 Final line search alpha, max atom move = 1 4.90336e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 87.27 Neigh | 0.0072021 | 0.0072021 | 0.0072021 | 0.0 | 1.65 Comm | 0.01218 | 0.01218 | 0.01218 | 0.0 | 2.79 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.09 Other | | 0.03566 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 13 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 : 79947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79947 -395.19565 -395.19565 42.868265 32.855503 46.65508 49.094213 -395.19565 0 80000 -395.19568 -395.19568 0.52368813 0.91171253 0.419976 0.23937586 -395.19568 0 80100 -395.19568 -395.19568 -0.015732681 -0.057914191 0.14596113 -0.13524498 -395.19568 0 80200 -395.19568 -395.19568 -0.00011116925 -0.0012347635 -0.00023316498 0.0011344208 -395.19568 0 80300 -395.19568 -395.19568 7.7364849e-08 1.4079993e-05 -2.6389969e-05 1.2542071e-05 -395.19568 0 80400 -395.19568 -395.19568 -1.2452541e-08 -7.1838472e-09 -7.3160081e-09 -2.2857767e-08 -395.19568 0 80495 -395.19568 -395.19568 -3.7035145e-09 -8.709624e-09 -6.9836125e-09 4.582693e-09 -395.19568 0 Loop time of 0.773031 on 1 procs for 548 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.195653234 -395.195683155 -395.195683155 Force two-norm initial, final = 0.0915236 1.57439e-11 Force max component initial, final = 0.0589039 1.04505e-11 Final line search alpha, max atom move = 1 1.04505e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68334 | 0.68334 | 0.68334 | 0.0 | 88.40 Neigh | 0.0062275 | 0.0062275 | 0.0062275 | 0.0 | 0.81 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.07 Other | | 0.06645 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80495 -395.18743 -395.18743 44.571129 34.287245 47.444256 51.981886 -395.18743 0 80500 -395.18745 -395.18745 -26.275593 -52.102175 -5.1117103 -21.612892 -395.18745 0 80600 -395.18747 -395.18747 0.037231336 0.13315298 0.22100699 -0.24246596 -395.18747 0 80700 -395.18747 -395.18747 0.021297408 -0.009323371 0.024276551 0.048939044 -395.18747 0 80800 -395.18747 -395.18747 -7.8634807e-05 0.0017451769 -0.0036175154 0.0016364341 -395.18747 0 80900 -395.18747 -395.18747 0.00016559728 0.0031770145 -0.0048147243 0.0021345017 -395.18747 0 81000 -395.18747 -395.18747 1.3240565e-07 2.8722866e-07 5.9327001e-07 -4.8328172e-07 -395.18747 0 81100 -395.18747 -395.18747 4.229891e-09 2.9918922e-09 5.415971e-09 4.2818099e-09 -395.18747 0 81156 -395.18747 -395.18747 5.9577362e-10 2.944315e-10 -1.1032406e-10 1.6032134e-09 -395.18747 0 Loop time of 1.13455 on 1 procs for 661 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187432982 -395.187467586 -395.187467586 Force two-norm initial, final = 0.0952714 2.14309e-12 Force max component initial, final = 0.0623721 1.92372e-12 Final line search alpha, max atom move = 1 1.92372e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99467 | 0.99467 | 0.99467 | 0.0 | 87.67 Neigh | 0.004638 | 0.004638 | 0.004638 | 0.0 | 0.41 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 1.88 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.113 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81156 -395.179 -395.179 46.178941 35.735369 47.890131 54.911323 -395.179 0 81200 -395.17904 -395.17904 -0.62030641 -1.5681015 -0.092884823 -0.19993291 -395.17904 0 81300 -395.17904 -395.17904 -1.0839142 -0.60740931 -1.6083484 -1.0359848 -395.17904 0 81400 -395.17904 -395.17904 -0.34715587 -0.073560538 0.13275935 -1.1006664 -395.17904 0 81500 -395.17904 -395.17904 -0.21356275 -0.32948647 0.13368106 -0.44488284 -395.17904 0 81600 -395.17904 -395.17904 0.01108404 0.012061201 0.013433693 0.0077572253 -395.17904 0 81700 -395.17904 -395.17904 -7.5654858e-05 -0.00066665635 0.00020243048 0.0002372613 -395.17904 0 81800 -395.17904 -395.17904 -0.00015868245 -0.00030437867 9.8306247e-05 -0.00026997493 -395.17904 0 81900 -395.17904 -395.17904 -1.230093e-05 -3.1328652e-06 -1.513726e-05 -1.8632665e-05 -395.17904 0 82000 -395.17904 -395.17904 1.410474e-08 1.1537424e-08 1.9914128e-08 1.0862668e-08 -395.17904 0 82032 -395.17904 -395.17904 3.2089894e-10 1.0952955e-09 -6.3928968e-10 5.0669098e-10 -395.17904 0 Loop time of 1.07287 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1789968 -395.179036766 -395.179036766 Force two-norm initial, final = 0.0988579 7.06498e-12 Force max component initial, final = 0.065891 1.62921e-12 Final line search alpha, max atom move = 1 1.62921e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94057 | 0.94057 | 0.94057 | 0.0 | 87.67 Neigh | 0.0097826 | 0.0097826 | 0.0097826 | 0.0 | 0.91 Comm | 0.029304 | 0.029304 | 0.029304 | 0.0 | 2.73 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.09 Other | | 0.09199 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 18 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 : 82032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82032 -395.17041 -395.17041 47.684623 37.218438 48.030176 57.805253 -395.17041 0 82100 -395.17045 -395.17045 0.05072245 0.19789089 -0.28864161 0.24291807 -395.17045 0 82200 -395.17045 -395.17045 -0.071384327 -0.071346305 -0.051395795 -0.09141088 -395.17045 0 82300 -395.17045 -395.17045 0.0077899422 -0.0060957998 0.013349147 0.016116479 -395.17045 0 82400 -395.17045 -395.17045 -0.00310562 -0.00010180484 -0.0012791485 -0.0079359067 -395.17045 0 82500 -395.17045 -395.17045 -2.4579456e-06 -3.7116871e-06 -3.6974582e-06 3.530841e-08 -395.17045 0 82600 -395.17045 -395.17045 1.2534991e-09 -1.6152052e-09 2.0044487e-08 -1.4668785e-08 -395.17045 0 82700 -395.17045 -395.17045 7.2867394e-10 4.287959e-10 6.0123057e-10 1.1559953e-09 -395.17045 0 82707 -395.17045 -395.17045 -5.8624203e-09 -8.7752597e-09 -5.39235e-09 -3.4196512e-09 -395.17045 0 Loop time of 1.42151 on 1 procs for 675 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170405955 -395.170451895 -395.170451895 Force two-norm initial, final = 0.102267 1.31585e-11 Force max component initial, final = 0.069368 1.05311e-11 Final line search alpha, max atom move = 1 1.05311e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 88.40 Neigh | 0.013028 | 0.013028 | 0.013028 | 0.0 | 0.92 Comm | 0.038075 | 0.038075 | 0.038075 | 0.0 | 2.68 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.06 Other | | 0.1128 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 22 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 : 82707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82707 -395.16173 -395.16173 49.039622 38.68724 47.913678 60.517947 -395.16173 0 82800 -395.16178 -395.16178 -1.0960722 -1.7822168 -0.89685566 -0.60914418 -395.16178 0 82900 -395.16178 -395.16178 -0.88534087 -0.41206005 -0.91716989 -1.3267927 -395.16178 0 83000 -395.16178 -395.16178 -0.8502818 -0.41885496 -0.78225758 -1.3497329 -395.16178 0 83100 -395.16178 -395.16178 -0.022941163 -0.01879063 0.077006716 -0.12703957 -395.16178 0 83200 -395.16178 -395.16178 0.03822302 0.021160524 0.041092846 0.05241569 -395.16178 0 83300 -395.16178 -395.16178 -0.017939556 -0.038703413 -0.010049922 -0.0050653332 -395.16178 0 83400 -395.16178 -395.16178 -0.00034031196 0.013666062 0.011297588 -0.025984587 -395.16178 0 83500 -395.16178 -395.16178 5.37204e-07 -7.9067865e-06 1.0458034e-05 -9.3963535e-07 -395.16178 0 83600 -395.16178 -395.16178 -2.1633953e-07 -6.3662765e-07 -1.0235158e-06 1.0111248e-06 -395.16178 0 83655 -395.16178 -395.16178 -9.5286899e-08 -1.6964981e-07 3.2380751e-08 -1.4859164e-07 -395.16178 0 Loop time of 1.15394 on 1 procs for 948 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161727138 -395.161779392 -395.161779392 Force two-norm initial, final = 0.105388 2.74955e-10 Force max component initial, final = 0.0726281 2.03609e-10 Final line search alpha, max atom move = 1 2.03609e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 87.96 Neigh | 0.005213 | 0.005213 | 0.005213 | 0.0 | 0.45 Comm | 0.035758 | 0.035758 | 0.035758 | 0.0 | 3.10 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.09 Other | | 0.09676 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 12 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 : 83655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83655 -395.15303 -395.15303 50.126614 39.9985 47.57994 62.801402 -395.15303 0 83700 -395.15309 -395.15309 5.5383748 7.0761727 3.9479006 5.5910512 -395.15309 0 83800 -395.15309 -395.15309 0.16808566 0.07233001 0.19180753 0.24011945 -395.15309 0 83900 -395.15309 -395.15309 0.23758387 0.36374905 0.092843038 0.25615954 -395.15309 0 84000 -395.15309 -395.15309 0.18251061 0.042619078 0.26499387 0.23991887 -395.15309 0 84100 -395.15309 -395.15309 -0.0065669566 -0.0065115505 -0.0067724906 -0.0064168286 -395.15309 0 84200 -395.15309 -395.15309 6.5435709e-06 2.2938732e-06 6.3401051e-06 1.0996734e-05 -395.15309 0 84300 -395.15309 -395.15309 1.9772146e-06 4.7331166e-06 5.4109117e-06 -4.2123844e-06 -395.15309 0 84400 -395.15309 -395.15309 3.8629832e-08 3.2932364e-08 5.8593309e-08 2.4363823e-08 -395.15309 0 84500 -395.15309 -395.15309 3.4054916e-09 5.4805358e-09 7.9094331e-09 -3.173494e-09 -395.15309 0 84515 -395.15309 -395.15309 1.3243642e-09 3.8797962e-09 -6.5274041e-10 7.4603692e-10 -395.15309 0 Loop time of 1.1715 on 1 procs for 860 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15302947 -395.15308775 -395.15308775 Force two-norm initial, final = 0.107947 5.43579e-12 Force max component initial, final = 0.0753737 4.65675e-12 Final line search alpha, max atom move = 1 4.65675e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 88.91 Neigh | 0.0095358 | 0.0095358 | 0.0095358 | 0.0 | 0.81 Comm | 0.028692 | 0.028692 | 0.028692 | 0.0 | 2.45 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.08 Other | | 0.09055 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23964 ave 23964 max 23964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23964 Ave neighs/atom = 206.586 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84515 -395.14438 -395.14438 50.742539 40.887112 47.05743 64.283076 -395.14438 0 84600 -395.14444 -395.14444 -4.35203 -2.9816947 -6.9325241 -3.1418713 -395.14444 0 84700 -395.14444 -395.14444 -0.12200049 -0.062556407 -0.074274908 -0.22917016 -395.14444 0 84800 -395.14444 -395.14444 -0.045964241 -0.066320435 -0.042786841 -0.028785446 -395.14444 0 84900 -395.14444 -395.14444 -0.00020887628 0.00089398794 -0.012888337 0.01136772 -395.14444 0 85000 -395.14444 -395.14444 0.00058372031 0.00047775599 0.00054089877 0.00073250616 -395.14444 0 85059 -395.14444 -395.14444 1.4637524e-06 -9.031832e-07 1.3660388e-05 -8.3659479e-06 -395.14444 0 Loop time of 1.09073 on 1 procs for 544 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144379785 -395.144442733 -395.144442733 Force two-norm initial, final = 0.109471 2.08246e-08 Force max component initial, final = 0.0771576 1.63974e-08 Final line search alpha, max atom move = 1 1.63974e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95944 | 0.95944 | 0.95944 | 0.0 | 87.96 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.16 Comm | 0.019802 | 0.019802 | 0.019802 | 0.0 | 1.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.06 Other | | 0.09807 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85059 -395.13584 -395.13584 50.588527 40.944036 46.369322 64.452222 -395.13584 0 85100 -395.1359 -395.1359 -1.084487 1.816953 1.1554257 -6.2258396 -395.1359 0 85200 -395.1359 -395.1359 -0.031375618 0.013644478 0.036115807 -0.14388714 -395.1359 0 85300 -395.1359 -395.1359 0.00025523232 0.001168548 -0.00020502214 -0.00019782893 -395.1359 0 85400 -395.1359 -395.1359 1.6339636e-07 -3.2272962e-06 1.2606494e-06 2.4568358e-06 -395.1359 0 85500 -395.1359 -395.1359 1.1059397e-07 1.5384731e-07 8.2085352e-08 9.5849248e-08 -395.1359 0 85587 -395.1359 -395.1359 -5.4897825e-09 -1.5824747e-10 -1.1969807e-08 -4.3412933e-09 -395.1359 0 Loop time of 0.653488 on 1 procs for 528 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135835963 -395.135900767 -395.135900767 Force two-norm initial, final = 0.109266 1.6297e-11 Force max component initial, final = 0.0773664 1.43692e-11 Final line search alpha, max atom move = 1 1.43692e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57655 | 0.57655 | 0.57655 | 0.0 | 88.23 Neigh | 0.010893 | 0.010893 | 0.010893 | 0.0 | 1.67 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 2.51 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.08 Other | | 0.04903 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 24 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 : 85587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85587 -395.12744 -395.12744 49.430755 39.821973 45.53203 62.938263 -395.12744 0 85600 -395.12749 -395.12749 2.8960308 5.5780791 0.41048243 2.6995308 -395.12749 0 85700 -395.1275 -395.1275 0.22956708 0.25417913 0.12988095 0.30464116 -395.1275 0 85800 -395.1275 -395.1275 0.0054245663 0.024100111 -0.037065725 0.029239312 -395.1275 0 85900 -395.1275 -395.1275 0.0030330504 0.0035370002 0.0037343587 0.0018277925 -395.1275 0 86000 -395.1275 -395.1275 -2.7891862e-08 1.4382534e-06 6.0722545e-07 -2.1291544e-06 -395.1275 0 86100 -395.1275 -395.1275 1.2703351e-09 1.1839488e-09 3.1750283e-09 -5.4797179e-10 -395.1275 0 86184 -395.1275 -395.1275 3.2235521e-10 -2.3363195e-09 -5.3655138e-10 3.8399365e-09 -395.1275 0 Loop time of 0.749204 on 1 procs for 597 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127439238 -395.127502492 -395.127502492 Force two-norm initial, final = 0.106803 5.94197e-12 Force max component initial, final = 0.0755548 4.60982e-12 Final line search alpha, max atom move = 1 4.60982e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65808 | 0.65808 | 0.65808 | 0.0 | 87.84 Neigh | 0.013111 | 0.013111 | 0.013111 | 0.0 | 1.75 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.55 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.08 Other | | 0.05813 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23949 ave 23949 max 23949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23949 Ave neighs/atom = 206.457 Neighbor list builds = 22 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 : 86184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86184 -395.11922 -395.11922 47.828216 38.206511 44.55974 60.718397 -395.11922 0 86200 -395.11927 -395.11927 -19.741422 -33.169404 -4.6263363 -21.428525 -395.11927 0 86300 -395.11928 -395.11928 0.12910467 0.15756703 0.11382465 0.11592232 -395.11928 0 86400 -395.11928 -395.11928 0.032854129 0.026853117 0.040690842 0.031018427 -395.11928 0 86500 -395.11928 -395.11928 -0.0078284752 -0.009728541 -0.0057340987 -0.0080227861 -395.11928 0 86521 -395.11928 -395.11928 1.2408586e-05 0.00062526171 8.7159036e-05 -0.00067519499 -395.11928 0 Loop time of 0.394086 on 1 procs for 337 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119217247 -395.119277893 -395.119277893 Force two-norm initial, final = 0.103358 1.37413e-06 Force max component initial, final = 0.0728955 8.10629e-07 Final line search alpha, max atom move = 1 8.10629e-07 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33962 | 0.33962 | 0.33962 | 0.0 | 86.18 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 3.14 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 2.71 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.08 Other | | 0.031 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23948 ave 23948 max 23948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23948 Ave neighs/atom = 206.448 Neighbor list builds = 22 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 : 86521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86521 -395.11119 -395.11119 45.759391 36.059609 43.464562 57.754003 -395.11119 0 86600 -395.11125 -395.11125 -0.32077814 -0.35667591 -0.38295761 -0.22270091 -395.11125 0 86700 -395.11125 -395.11125 -0.24740786 -0.16152414 -0.48888595 -0.091813497 -395.11125 0 86800 -395.11125 -395.11125 -0.21955709 -0.078730661 -0.26063008 -0.31931052 -395.11125 0 86900 -395.11125 -395.11125 -0.036946958 -0.071096664 -0.051847324 0.012103114 -395.11125 0 87000 -395.11125 -395.11125 -0.029126514 0.033507859 -0.0022561231 -0.11863128 -395.11125 0 87100 -395.11125 -395.11125 -0.025790325 -0.017046352 -0.01462791 -0.045696714 -395.11125 0 87200 -395.11125 -395.11125 -0.00019075692 -0.00010795713 -0.00034009745 -0.00012421618 -395.11125 0 87300 -395.11125 -395.11125 -5.1259091e-09 -7.2569995e-07 -6.9874894e-07 1.4090712e-06 -395.11125 0 87400 -395.11125 -395.11125 -6.9762964e-09 2.3546939e-08 2.2292577e-08 -6.6768405e-08 -395.11125 0 87487 -395.11125 -395.11125 4.2305532e-09 4.2684248e-09 6.3309545e-09 2.0922803e-09 -395.11125 0 Loop time of 1.0282 on 1 procs for 966 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 = -395.111194714 -395.111251055 -395.111251055 Force two-norm initial, final = 0.0988825 1.07195e-11 Force max component initial, final = 0.0693417 7.60166e-12 Final line search alpha, max atom move = 1 7.60166e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9077 | 0.9077 | 0.9077 | 0.0 | 88.28 Neigh | 0.0078194 | 0.0078194 | 0.0078194 | 0.0 | 0.76 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.67 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Other | | 0.08411 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87487 -395.10339 -395.10339 42.951571 32.996042 42.253033 53.605639 -395.10339 0 87500 -395.10342 -395.10342 4.9734993 6.6764538 3.2350687 5.0089753 -395.10342 0 87600 -395.10343 -395.10343 0.38582549 0.7753753 0.1751751 0.20692606 -395.10343 0 87700 -395.10343 -395.10343 0.020290299 0.0057295831 0.040179302 0.014962013 -395.10343 0 87787 -395.10343 -395.10343 -0.021302677 -0.0031787364 -0.033973806 -0.026755489 -395.10343 0 Loop time of 0.352602 on 1 procs for 300 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103385564 -395.103434796 -395.103434796 Force two-norm initial, final = 0.0927942 5.65864e-05 Force max component initial, final = 0.0643656 4.07955e-05 Final line search alpha, max atom move = 1 4.07955e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3059 | 0.3059 | 0.3059 | 0.0 | 86.76 Neigh | 0.0079408 | 0.0079408 | 0.0079408 | 0.0 | 2.25 Comm | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 2.77 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.08 Other | | 0.02859 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 16 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 : 87787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87787 -395.09579 -395.09579 39.803932 29.526505 40.893543 48.991749 -395.09579 0 87800 -395.09582 -395.09582 2.9160019 4.0305383 3.7373078 0.9801597 -395.09582 0 87900 -395.09583 -395.09583 -1.4870936 0.16884705 -2.9048262 -1.7253018 -395.09583 0 88000 -395.09583 -395.09583 -0.48314138 -0.85307505 0.33020354 -0.92655262 -395.09583 0 88100 -395.09583 -395.09583 -0.2364437 -0.096387187 -0.21282364 -0.40012027 -395.09583 0 88200 -395.09583 -395.09583 0.2428074 0.27194791 0.24836586 0.20810843 -395.09583 0 88300 -395.09583 -395.09583 -9.8377303e-06 8.7793251e-06 -0.00020576899 0.00016747648 -395.09583 0 88400 -395.09583 -395.09583 -4.8323902e-05 -0.00010549163 -2.3257499e-05 -1.6222576e-05 -395.09583 0 88500 -395.09583 -395.09583 5.5315356e-08 -4.4196488e-07 -1.1065526e-06 1.7144635e-06 -395.09583 0 88588 -395.09583 -395.09583 -4.8565093e-09 -6.4276682e-09 8.3417519e-11 -8.2252772e-09 -395.09583 0 Loop time of 0.89695 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095791081 -395.095832729 -395.095832729 Force two-norm initial, final = 0.0860388 2.78825e-11 Force max component initial, final = 0.0588295 9.87722e-12 Final line search alpha, max atom move = 1 9.87722e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78628 | 0.78628 | 0.78628 | 0.0 | 87.66 Neigh | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.42 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 2.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.09 Other | | 0.07262 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 24 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 : 88588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88588 -395.08842 -395.08842 36.89256 26.329719 39.490437 44.857525 -395.08842 0 88600 -395.08844 -395.08844 -5.7996895 -6.7470916 -8.4411573 -2.2108196 -395.08844 0 88700 -395.08845 -395.08845 0.031974223 0.033416335 0.07624594 -0.013739606 -395.08845 0 88800 -395.08845 -395.08845 -0.0020724062 -0.0013273471 -0.0098693977 0.0049795261 -395.08845 0 88900 -395.08845 -395.08845 0.00018526623 -7.712363e-05 -0.0010596087 0.001692531 -395.08845 0 89000 -395.08845 -395.08845 3.6223641e-07 5.162862e-07 -3.7387515e-07 9.442982e-07 -395.08845 0 89100 -395.08845 -395.08845 -7.5641045e-09 1.3844615e-08 -1.5515991e-08 -2.1020937e-08 -395.08845 0 89119 -395.08845 -395.08845 7.9206624e-10 4.1646108e-09 1.6298705e-09 -3.4182826e-09 -395.08845 0 Loop time of 0.591611 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088416214 -395.088451666 -395.088451666 Force two-norm initial, final = 0.0798885 9.01828e-12 Force max component initial, final = 0.0538685 5.00143e-12 Final line search alpha, max atom move = 1 5.00143e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51774 | 0.51774 | 0.51774 | 0.0 | 87.51 Neigh | 0.008039 | 0.008039 | 0.008039 | 0.0 | 1.36 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 2.73 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.04899 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23956 ave 23956 max 23956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23956 Ave neighs/atom = 206.517 Neighbor list builds = 18 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 : 89119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89119 -395.08127 -395.08127 34.135025 23.392171 37.946833 41.066071 -395.08127 0 89200 -395.0813 -395.0813 0.75875983 0.65746426 2.0841304 -0.46531514 -395.0813 0 89300 -395.0813 -395.0813 -0.026611786 0.01851791 -0.18404144 0.085688178 -395.0813 0 89400 -395.0813 -395.0813 0.012297365 0.014140369 0.01335741 0.0093943161 -395.0813 0 89500 -395.0813 -395.0813 -3.9948627e-06 0.00098002767 -0.00085719153 -0.00013482073 -395.0813 0 89600 -395.0813 -395.0813 -6.146462e-09 -5.3944826e-07 -3.393054e-07 8.6031427e-07 -395.0813 0 89677 -395.0813 -395.0813 5.2482072e-09 2.3254791e-09 5.4822045e-09 7.936938e-09 -395.0813 0 Loop time of 0.585196 on 1 procs for 558 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081273142 -395.081303421 -395.081303421 Force two-norm initial, final = 0.0741287 1.61579e-11 Force max component initial, final = 0.0493183 9.53211e-12 Final line search alpha, max atom move = 1 9.53211e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 88.47 Neigh | 0.0051408 | 0.0051408 | 0.0051408 | 0.0 | 0.88 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 2.63 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.08 Other | | 0.0463 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23947 ave 23947 max 23947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23947 Ave neighs/atom = 206.44 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89677 -395.07438 -395.07438 31.525146 20.69745 36.302526 37.575462 -395.07438 0 89700 -395.0744 -395.0744 0.45212029 3.7019254 -2.4800297 0.13446514 -395.0744 0 89800 -395.0744 -395.0744 -0.044013779 -0.047892391 0.12143664 -0.20558559 -395.0744 0 89900 -395.0744 -395.0744 -0.020240554 0.060656108 0.022710214 -0.14408798 -395.0744 0 90000 -395.0744 -395.0744 0.14504614 0.23613886 0.10382365 0.095175906 -395.0744 0 90100 -395.0744 -395.0744 0.00080367842 0.00072166212 0.00082943874 0.00085993439 -395.0744 0 90200 -395.0744 -395.0744 -2.3650034e-07 9.4528666e-08 -1.6153467e-06 8.1131698e-07 -395.0744 0 90300 -395.0744 -395.0744 1.8848566e-08 8.5843168e-09 1.5873673e-08 3.2087709e-08 -395.0744 0 90400 -395.0744 -395.0744 1.0381637e-09 4.8408296e-10 1.1289742e-09 1.501434e-09 -395.0744 0 90406 -395.0744 -395.0744 1.0037934e-09 1.8962753e-09 -1.9219231e-10 1.3072972e-09 -395.0744 0 Loop time of 0.778759 on 1 procs for 729 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074377684 -395.074403594 -395.074403594 Force two-norm initial, final = 0.0687228 3.5014e-12 Force max component initial, final = 0.0451287 2.27755e-12 Final line search alpha, max atom move = 1 2.27755e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68748 | 0.68748 | 0.68748 | 0.0 | 88.28 Neigh | 0.0067594 | 0.0067594 | 0.0067594 | 0.0 | 0.87 Comm | 0.020689 | 0.020689 | 0.020689 | 0.0 | 2.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.06297 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23931 ave 23931 max 23931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23931 Ave neighs/atom = 206.302 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 : 90406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90406 -395.06775 -395.06775 29.042685 18.228052 34.563594 34.336408 -395.06775 0 90500 -395.06777 -395.06777 0.3197321 1.0234779 -0.078634181 0.014352532 -395.06777 0 90600 -395.06777 -395.06777 0.0927802 0.049336655 0.17597773 0.053026215 -395.06777 0 90700 -395.06777 -395.06777 0.12175558 0.044996326 0.22377692 0.096493493 -395.06777 0 90800 -395.06777 -395.06777 -0.024620293 -0.026279218 -0.03625536 -0.011326301 -395.06777 0 90900 -395.06777 -395.06777 0.00042028081 0.0004545644 0.00033813423 0.0004681438 -395.06777 0 91000 -395.06777 -395.06777 -1.2576455e-06 1.1752322e-06 -1.237195e-06 -3.7109737e-06 -395.06777 0 91100 -395.06777 -395.06777 1.6771649e-07 1.3245042e-07 1.8334293e-07 1.8735611e-07 -395.06777 0 91200 -395.06777 -395.06777 4.0129128e-09 4.6825834e-09 -1.9942652e-09 9.3504203e-09 -395.06777 0 91230 -395.06777 -395.06777 -1.5021532e-10 5.7141833e-10 -2.180976e-09 1.1589117e-09 -395.06777 0 Loop time of 0.891961 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067748433 -395.067770609 -395.067770609 Force two-norm initial, final = 0.0636072 3.15354e-12 Force max component initial, final = 0.0415135 2.6196e-12 Final line search alpha, max atom move = 1 2.6196e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7924 | 0.7924 | 0.7924 | 0.0 | 88.84 Neigh | 0.0026753 | 0.0026753 | 0.0026753 | 0.0 | 0.30 Comm | 0.02341 | 0.02341 | 0.02341 | 0.0 | 2.62 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.09 Other | | 0.07252 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91230 -395.06141 -395.06141 26.670551 15.967921 32.736243 31.307488 -395.06141 0 91300 -395.06142 -395.06142 0.070891109 0.42789569 1.1560516 -1.371274 -395.06142 0 91400 -395.06142 -395.06142 0.07776853 -0.089760731 0.37637362 -0.053307298 -395.06142 0 91500 -395.06142 -395.06142 0.039055414 0.070812927 0.099958685 -0.053605371 -395.06142 0 91600 -395.06142 -395.06142 -0.014259179 0.080967534 0.056214102 -0.17995917 -395.06142 0 91700 -395.06142 -395.06142 -6.9448892e-06 -6.9896738e-06 -2.8964071e-05 1.5119077e-05 -395.06142 0 91800 -395.06142 -395.06142 -2.282723e-07 -5.3569338e-07 2.5012133e-06 -2.6503369e-06 -395.06142 0 91900 -395.06142 -395.06142 3.691961e-08 3.3298891e-08 3.280931e-08 4.4650627e-08 -395.06142 0 92000 -395.06142 -395.06142 -3.1434836e-08 -3.852843e-08 -5.5035182e-08 -7.4089683e-10 -395.06142 0 92100 -395.06142 -395.06142 4.874008e-09 8.7041769e-09 1.9989722e-09 3.9188748e-09 -395.06142 0 92200 -395.06142 -395.06142 2.2392041e-10 1.6998161e-10 1.0970159e-09 -5.9523626e-10 -395.06142 0 92236 -395.06142 -395.06142 1.7271657e-09 1.6568185e-10 1.570326e-09 3.4454894e-09 -395.06142 0 Loop time of 1.16572 on 1 procs for 1006 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 = -395.061405946 -395.061424899 -395.061424899 Force two-norm initial, final = 0.0587288 4.70991e-12 Force max component initial, final = 0.0393206 4.13859e-12 Final line search alpha, max atom move = 1 4.13859e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 88.58 Neigh | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.41 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.60 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.09 Other | | 0.09683 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23915 ave 23915 max 23915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23915 Ave neighs/atom = 206.164 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 : 92236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92236 -395.05537 -395.05537 24.394049 13.901882 30.826652 28.453612 -395.05537 0 92300 -395.05539 -395.05539 0.61972842 0.60970546 0.61424591 0.6352339 -395.05539 0 92400 -395.05539 -395.05539 0.36114447 -0.069331222 0.63750165 0.51526299 -395.05539 0 92500 -395.05539 -395.05539 0.24986214 0.030025636 0.23336666 0.48619412 -395.05539 0 92600 -395.05539 -395.05539 0.48201377 0.8858623 0.077587683 0.48259134 -395.05539 0 92700 -395.05539 -395.05539 -0.0097472923 -0.03896565 0.003647274 0.0060764988 -395.05539 0 92800 -395.05539 -395.05539 -0.00055823861 -0.0098240254 0.00251698 0.0056323295 -395.05539 0 92898 -395.05539 -395.05539 0.00087649076 -0.0041621615 -0.013459478 0.020251112 -395.05539 0 Loop time of 0.750934 on 1 procs for 662 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.055372064 -395.055388207 -395.055388207 Force two-norm initial, final = 0.0540431 3.20413e-05 Force max component initial, final = 0.0370285 2.43259e-05 Final line search alpha, max atom move = 1 2.43259e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6566 | 0.6566 | 0.6566 | 0.0 | 87.44 Neigh | 0.0061097 | 0.0061097 | 0.0061097 | 0.0 | 0.81 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 3.46 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.06132 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 92898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92898 -395.04967 -395.04967 22.201834 12.011901 28.827492 25.766109 -395.04967 0 92900 -395.04967 -395.04967 -2.4861854 2.2456741 -5.1413739 -4.5628563 -395.04967 0 93000 -395.04968 -395.04968 -0.31401211 -0.3693967 -0.41061808 -0.16202156 -395.04968 0 93100 -395.04968 -395.04968 -0.003763503 0.00098772882 -0.015526633 0.0032483954 -395.04968 0 93200 -395.04968 -395.04968 -0.00014226168 -0.0001939192 0.00011566996 -0.00034853579 -395.04968 0 93300 -395.04968 -395.04968 -6.9111401e-07 -9.0317215e-06 -8.2741086e-06 1.5232488e-05 -395.04968 0 93400 -395.04968 -395.04968 8.17038e-09 8.9130843e-09 3.0513937e-09 1.2546662e-08 -395.04968 0 93402 -395.04968 -395.04968 -2.4984621e-08 -8.143364e-09 -1.839447e-08 -4.8416029e-08 -395.04968 0 Loop time of 0.574238 on 1 procs for 504 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049669319 -395.049682994 -395.049682994 Force two-norm initial, final = 0.0495156 6.36123e-11 Force max component initial, final = 0.0346286 5.81602e-11 Final line search alpha, max atom move = 1 5.81602e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50521 | 0.50521 | 0.50521 | 0.0 | 87.98 Neigh | 0.0053327 | 0.0053327 | 0.0053327 | 0.0 | 0.93 Comm | 0.015457 | 0.015457 | 0.015457 | 0.0 | 2.69 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04758 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 93402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93402 -395.04432 -395.04432 20.08953 10.30899 26.785052 23.174547 -395.04432 0 93500 -395.04433 -395.04433 0.038517316 0.054218583 0.13084498 -0.069511618 -395.04433 0 93600 -395.04433 -395.04433 0.00070365475 -0.0014310451 0.001302618 0.0022393913 -395.04433 0 93700 -395.04433 -395.04433 0.00034708276 -0.0016444006 0.0019654565 0.00072019232 -395.04433 0 93800 -395.04433 -395.04433 2.7216828e-08 3.4111852e-06 5.3932556e-06 -8.7227903e-06 -395.04433 0 93861 -395.04433 -395.04433 -2.5592725e-07 -3.0512071e-07 -1.9140006e-07 -2.7126097e-07 -395.04433 0 Loop time of 0.537333 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044320388 -395.044331895 -395.044331895 Force two-norm initial, final = 0.0451252 5.42645e-10 Force max component initial, final = 0.0321763 3.66547e-10 Final line search alpha, max atom move = 1 3.66547e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47326 | 0.47326 | 0.47326 | 0.0 | 88.08 Neigh | 0.00349 | 0.00349 | 0.00349 | 0.0 | 0.65 Comm | 0.014613 | 0.014613 | 0.014613 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.0454 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 93861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93861 -395.03935 -395.03935 18.059224 8.7791995 24.664862 20.733612 -395.03935 0 93900 -395.03936 -395.03936 0.7768486 -1.1601186 1.2563503 2.2343142 -395.03936 0 94000 -395.03936 -395.03936 0.0051229135 0.0032367999 -0.0035197481 0.015651689 -395.03936 0 94100 -395.03936 -395.03936 -5.9177749e-06 0.00019548432 -0.00062999321 0.00041675557 -395.03936 0 94200 -395.03936 -395.03936 8.1623242e-06 9.0362826e-06 5.8106208e-06 9.6400693e-06 -395.03936 0 94300 -395.03936 -395.03936 -3.2938172e-09 2.5703711e-08 -4.1545866e-08 5.9607034e-09 -395.03936 0 94400 -395.03936 -395.03936 1.1275194e-08 7.06396e-09 8.4381387e-09 1.8323484e-08 -395.03936 0 94500 -395.03936 -395.03936 8.3322335e-09 7.7374798e-09 6.6140604e-09 1.064516e-08 -395.03936 0 94600 -395.03936 -395.03936 1.8770903e-09 1.8197039e-09 1.380171e-09 2.4313961e-09 -395.03936 0 94610 -395.03936 -395.03936 -6.6287855e-10 -1.0625453e-09 -9.8782653e-10 6.1736135e-11 -395.03936 0 Loop time of 0.844612 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039347608 -395.039357205 -395.039357205 Force two-norm initial, final = 0.040866 1.93217e-12 Force max component initial, final = 0.0296304 1.2765e-12 Final line search alpha, max atom move = 1 1.2765e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7464 | 0.7464 | 0.7464 | 0.0 | 88.37 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.44 Comm | 0.022779 | 0.022779 | 0.022779 | 0.0 | 2.70 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.07082 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 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 : 94610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94610 -395.03477 -395.03477 16.100147 7.4109652 22.486133 18.403343 -395.03477 0 94700 -395.03478 -395.03478 0.079665855 0.45540449 -0.40361269 0.18720576 -395.03478 0 94800 -395.03478 -395.03478 0.01272035 0.004068865 0.02015347 0.013938714 -395.03478 0 94900 -395.03478 -395.03478 0.0038075723 0.024184399 -0.009494465 -0.0032672169 -395.03478 0 95000 -395.03478 -395.03478 5.6559968e-06 1.0785699e-05 1.1485997e-05 -5.3037062e-06 -395.03478 0 95100 -395.03478 -395.03478 9.0737999e-09 6.8911782e-09 -7.461548e-09 2.7791769e-08 -395.03478 0 95200 -395.03478 -395.03478 4.0538932e-09 -9.0578703e-10 1.3651758e-08 -5.8429127e-10 -395.03478 0 95300 -395.03478 -395.03478 7.9970923e-10 1.0676686e-09 1.6871877e-10 1.1627403e-09 -395.03478 0 95400 -395.03478 -395.03478 -1.1534915e-09 -1.0800336e-09 -7.0876264e-10 -1.6716783e-09 -395.03478 0 95421 -395.03478 -395.03478 5.0727707e-10 -2.8855525e-11 9.9178769e-10 5.5889905e-10 -395.03478 0 Loop time of 1.0145 on 1 procs for 811 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034772544 -395.034780459 -395.034780459 Force two-norm initial, final = 0.0367107 1.83218e-12 Force max component initial, final = 0.0270139 1.19151e-12 Final line search alpha, max atom move = 1 1.19151e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89942 | 0.89942 | 0.89942 | 0.0 | 88.66 Neigh | 0.0026352 | 0.0026352 | 0.0026352 | 0.0 | 0.26 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 2.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.09 Other | | 0.08482 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95421 -395.03062 -395.03062 14.202512 6.1875165 20.254496 16.165522 -395.03062 0 95500 -395.03062 -395.03062 -0.47784117 -1.8726883 0.6524983 -0.21333347 -395.03062 0 95600 -395.03062 -395.03062 -0.40661831 -0.71859554 0.039363412 -0.54062279 -395.03062 0 95700 -395.03062 -395.03062 -0.072572216 0.031419243 0.0091320691 -0.25826796 -395.03062 0 95800 -395.03062 -395.03062 -0.0048382401 -0.016965039 0.025812886 -0.023362567 -395.03062 0 95900 -395.03062 -395.03062 0.00015675145 0.00011802299 -0.00015705448 0.00050928583 -395.03062 0 96000 -395.03062 -395.03062 -0.00010790416 -0.00011434071 -8.8456649e-05 -0.00012091512 -395.03062 0 96100 -395.03062 -395.03062 -1.3089013e-07 7.2444494e-07 1.7292477e-06 -2.8463631e-06 -395.03062 0 96200 -395.03062 -395.03062 2.4121751e-08 1.4014832e-08 3.0812604e-08 2.7537817e-08 -395.03062 0 96300 -395.03062 -395.03062 1.6855727e-10 -1.2038126e-09 -1.0347411e-09 2.7442256e-09 -395.03062 0 96323 -395.03062 -395.03062 6.9949819e-10 4.9142884e-10 5.1028466e-10 1.0967811e-09 -395.03062 0 Loop time of 1.11554 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030615648 -395.030622086 -395.030622086 Force two-norm initial, final = 0.0326373 2.07615e-12 Force max component initial, final = 0.0243336 1.31768e-12 Final line search alpha, max atom move = 1 1.31768e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98292 | 0.98292 | 0.98292 | 0.0 | 88.11 Neigh | 0.0032153 | 0.0032153 | 0.0032153 | 0.0 | 0.29 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 2.71 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.09 Other | | 0.09788 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96323 -395.0269 -395.0269 12.357039 5.0916014 17.975417 14.0041 -395.0269 0 96400 -395.0269 -395.0269 0.81822445 0.72053738 1.3432515 0.39088449 -395.0269 0 96500 -395.0269 -395.0269 0.19232651 0.55578264 0.16415039 -0.14295352 -395.0269 0 96600 -395.0269 -395.0269 0.067305339 0.10476881 0.083956996 0.013190214 -395.0269 0 96700 -395.0269 -395.0269 0.024965676 0.032772883 0.022480411 0.019643735 -395.0269 0 96800 -395.0269 -395.0269 -0.0014433096 -0.0097503223 -0.0035894475 0.0090098411 -395.0269 0 96900 -395.0269 -395.0269 -0.00018723648 -0.00012278413 -6.3587612e-05 -0.0003753377 -395.0269 0 96911 -395.0269 -395.0269 -8.5291147e-05 8.5490368e-05 -0.00039182169 5.0457881e-05 -395.0269 0 Loop time of 0.682803 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.026895958 -395.026901106 -395.026901106 Force two-norm initial, final = 0.0286277 5.16156e-07 Force max component initial, final = 0.021596 4.70747e-07 Final line search alpha, max atom move = 1 4.70747e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 88.11 Neigh | 0.0038006 | 0.0038006 | 0.0038006 | 0.0 | 0.56 Comm | 0.018345 | 0.018345 | 0.018345 | 0.0 | 2.69 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.05833 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96911 -395.02363 -395.02363 10.555533 4.1070976 15.653999 11.905501 -395.02363 0 97000 -395.02363 -395.02363 0.077409328 0.1850389 0.25851578 -0.21132669 -395.02363 0 97078 -395.02363 -395.02363 0.022459694 0.028152 0.020721384 0.018505698 -395.02363 0 Loop time of 0.214798 on 1 procs for 167 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.023630841 -395.023634873 -395.023634873 Force two-norm initial, final = 0.0246678 5.61055e-05 Force max component initial, final = 0.0188075 3.38238e-05 Final line search alpha, max atom move = 1 3.38238e-05 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18622 | 0.18622 | 0.18622 | 0.0 | 86.70 Neigh | 0.003623 | 0.003623 | 0.003623 | 0.0 | 1.69 Comm | 0.006043 | 0.006043 | 0.006043 | 0.0 | 2.81 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.09 Other | | 0.01871 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23923 ave 23923 max 23923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23923 Ave neighs/atom = 206.233 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97078 -395.02084 -395.02084 8.8134506 3.2463181 13.317628 9.8764063 -395.02084 0 97100 -395.02084 -395.02084 0.03342899 -0.13926232 0.13067364 0.10887565 -395.02084 0 97200 -395.02084 -395.02084 0.00012013742 0.019249072 0.0025248249 -0.021413485 -395.02084 0 97300 -395.02084 -395.02084 -0.00016152862 -0.00089469288 0.0030431792 -0.0026330721 -395.02084 0 97400 -395.02084 -395.02084 0.00021136274 0.00043781373 0.00019722917 -9.5469097e-07 -395.02084 0 97500 -395.02084 -395.02084 -3.5549967e-08 1.7914499e-09 -6.5325542e-08 -4.3115807e-08 -395.02084 0 97600 -395.02084 -395.02084 2.0899471e-08 2.4605299e-08 2.1854325e-09 3.5907682e-08 -395.02084 0 97606 -395.02084 -395.02084 3.7889117e-09 -5.100213e-10 4.9471063e-09 6.9296501e-09 -395.02084 0 Loop time of 0.645777 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02083578 -395.020838862 -395.020838862 Force two-norm initial, final = 0.0207858 1.10621e-11 Force max component initial, final = 0.0160007 8.32584e-12 Final line search alpha, max atom move = 1 8.32584e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 88.18 Neigh | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.27 Comm | 0.01746 | 0.01746 | 0.01746 | 0.0 | 2.70 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.09 Other | | 0.05642 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97606 -395.01852 -395.01852 7.0560489 2.4086271 10.908265 7.8512551 -395.01852 0 97700 -395.01853 -395.01853 -0.044277788 0.07992736 -0.22292681 0.010166086 -395.01853 0 97800 -395.01853 -395.01853 0.0008890963 -0.0024008818 0.0049795929 8.8577891e-05 -395.01853 0 97900 -395.01853 -395.01853 9.7336429e-05 0.0007870405 -0.00081067254 0.00031564133 -395.01853 0 98000 -395.01853 -395.01853 -4.7566436e-05 0.00026867419 -0.00038717951 -2.4193984e-05 -395.01853 0 98100 -395.01853 -395.01853 -2.1629495e-09 -4.7813377e-10 -2.6691959e-09 -3.3415188e-09 -395.01853 0 98137 -395.01853 -395.01853 4.3946917e-09 -2.6583111e-09 7.0880385e-09 8.7543478e-09 -395.01853 0 Loop time of 0.655169 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018524173 -395.018526476 -395.018526476 Force two-norm initial, final = 0.0168662 1.68413e-11 Force max component initial, final = 0.0131062 1.05183e-11 Final line search alpha, max atom move = 1 1.05183e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57943 | 0.57943 | 0.57943 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 2.69 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05739 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23915 ave 23915 max 23915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23915 Ave neighs/atom = 206.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98137 -395.01671 -395.01671 5.3446987 1.6633448 8.4940125 5.8767387 -395.01671 0 98200 -395.01671 -395.01671 -0.050818561 -0.054661632 0.0049649333 -0.10275898 -395.01671 0 98300 -395.01671 -395.01671 -0.050151584 -0.05567546 -0.053420353 -0.041358938 -395.01671 0 98400 -395.01671 -395.01671 -0.004191376 -0.0016081766 -0.0050475047 -0.0059184467 -395.01671 0 98500 -395.01671 -395.01671 0.00018905209 -0.0025597287 -0.00034644087 0.0034733259 -395.01671 0 98600 -395.01671 -395.01671 9.4582633e-06 9.0530702e-06 9.9213645e-06 9.4003552e-06 -395.01671 0 98700 -395.01671 -395.01671 -3.6926663e-08 -3.2212444e-08 -4.4382774e-08 -3.4184769e-08 -395.01671 0 98715 -395.01671 -395.01671 3.8587258e-08 2.8371517e-08 4.3659279e-08 4.3730978e-08 -395.01671 0 Loop time of 0.722157 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01670722 -395.016708903 -395.016708903 Force two-norm initial, final = 0.013023 8.46664e-11 Force max component initial, final = 0.0102056 5.25432e-11 Final line search alpha, max atom move = 1 5.25432e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63716 | 0.63716 | 0.63716 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 2.72 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.10 Other | | 0.06448 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98715 -395.01539 -395.01539 3.6514617 0.96777333 6.05963 3.9269817 -395.01539 0 98800 -395.01539 -395.01539 -0.0033403094 0.015267696 -0.041008249 0.015719624 -395.01539 0 98826 -395.01539 -395.01539 0.00023898172 0.010404407 0.011450649 -0.021138111 -395.01539 0 Loop time of 0.126503 on 1 procs for 111 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015393764 -395.015394988 -395.015394988 Force two-norm initial, final = 0.00924344 4.66274e-05 Force max component initial, final = 0.00728073 2.53979e-05 Final line search alpha, max atom move = 1 2.53979e-05 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11228 | 0.11228 | 0.11228 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033586 | 0.0033586 | 0.0033586 | 0.0 | 2.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.09 Other | | 0.01072 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98826 -395.01459 -395.01459 1.9715231 0.31818235 3.6221186 1.9742683 -395.01459 0 98900 -395.01459 -395.01459 -8.7982258e-05 -0.13640415 -0.31992011 0.45606032 -395.01459 0 99000 -395.01459 -395.01459 -0.0039107856 -0.0043330922 -0.019280921 0.011881657 -395.01459 0 99100 -395.01459 -395.01459 9.277366e-05 4.2905611e-05 -5.0595344e-05 0.00028601071 -395.01459 0 99200 -395.01459 -395.01459 2.6910884e-09 -0.0001770945 0.00018565842 -8.5558445e-06 -395.01459 0 99300 -395.01459 -395.01459 -2.4547854e-09 -1.6421458e-08 3.7782091e-08 -2.8724988e-08 -395.01459 0 99348 -395.01459 -395.01459 1.665882e-08 1.65412e-08 1.7940188e-08 1.5495073e-08 -395.01459 0 Loop time of 0.618037 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014590216 -395.01459115 -395.01459115 Force two-norm initial, final = 0.00563209 3.90481e-11 Force max component initial, final = 0.00435206 2.15555e-11 Final line search alpha, max atom move = 1 2.15555e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54713 | 0.54713 | 0.54713 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 2.70 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05359 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99348 -395.0143 -395.0143 0.29977815 -0.33022441 1.1527547 0.076804159 -395.0143 0 99400 -395.0143 -395.0143 0.079121748 0.31872005 -0.024246158 -0.057108649 -395.0143 0 99500 -395.0143 -395.0143 0.023047227 0.019203442 0.031797607 0.01814063 -395.0143 0 99600 -395.0143 -395.0143 0.0017136256 0.0011686171 0.0010312287 0.002941031 -395.0143 0 99700 -395.0143 -395.0143 0.0013862426 0.0052021083 0.0070284545 -0.008071835 -395.0143 0 99800 -395.0143 -395.0143 -1.0236461e-08 4.2709507e-06 -5.8274894e-06 1.5258294e-06 -395.0143 0 99900 -395.0143 -395.0143 -2.2147345e-07 -2.7182516e-07 -1.669844e-07 -2.2561078e-07 -395.0143 0 100000 -395.0143 -395.0143 -1.041216e-08 -1.1033141e-08 -1.5056753e-08 -5.1465858e-09 -395.0143 0 Loop time of 0.992076 on 1 procs for 652 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014300516 -395.01430131 -395.01430131 Force two-norm initial, final = 0.00286598 2.52112e-11 Force max component initial, final = 0.00138506 1.80911e-11 Final line search alpha, max atom move = 1 1.80911e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85573 | 0.85573 | 0.85573 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.12 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.08 Other | | 0.1144 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100000 -395.01453 -395.01453 -1.3677277 -0.96002294 -1.3085173 -1.8346428 -395.01453 0 100100 -395.01453 -395.01453 0.083658059 0.099182804 0.070186351 0.081605022 -395.01453 0 100200 -395.01453 -395.01453 0.01206419 0.067149015 0.0069218698 -0.037878314 -395.01453 0 100300 -395.01453 -395.01453 -0.0038058987 0.024041952 -0.027431401 -0.0080282476 -395.01453 0 100400 -395.01453 -395.01453 -0.00023102167 -0.0002973499 -0.00030121611 -9.4498997e-05 -395.01453 0 100500 -395.01453 -395.01453 -1.7865376e-08 -6.7634078e-07 3.9559379e-07 2.2715087e-07 -395.01453 0 100537 -395.01453 -395.01453 3.3361256e-10 -1.5146994e-10 -3.8659373e-09 5.0182449e-09 -395.01453 0 Loop time of 0.629094 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 = -395.014526037 -395.014526859 -395.014526859 Force two-norm initial, final = 0.00385598 2.0852e-11 Force max component initial, final = 0.00220437 6.02955e-12 Final line search alpha, max atom move = 1 6.02955e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55665 | 0.55665 | 0.55665 | 0.0 | 88.48 Neigh | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.22 Comm | 0.016713 | 0.016713 | 0.016713 | 0.0 | 2.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.09 Other | | 0.05368 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100537 -395.01527 -395.01527 -3.0354941 -1.5950663 -3.767498 -3.743918 -395.01527 0 100600 -395.01527 -395.01527 -0.45241522 -0.091003751 -0.55662864 -0.70961327 -395.01527 0 100700 -395.01527 -395.01527 0.01716467 0.01885404 0.018516784 0.014123187 -395.01527 0 100800 -395.01527 -395.01527 -0.0022184218 4.2649747e-05 0.00063239414 -0.0073303092 -395.01527 0 100900 -395.01527 -395.01527 -0.007211023 -0.0035825148 -0.0041788682 -0.013871686 -395.01527 0 101000 -395.01527 -395.01527 -5.5021456e-05 -5.08561e-05 -5.2195781e-05 -6.2012486e-05 -395.01527 0 101100 -395.01527 -395.01527 1.9389726e-08 1.9844687e-07 -9.5870988e-08 -4.4406704e-08 -395.01527 0 101200 -395.01527 -395.01527 -2.655844e-09 -1.0537463e-08 -6.8914401e-09 9.4613711e-09 -395.01527 0 101236 -395.01527 -395.01527 -3.3229362e-09 -4.6739641e-09 4.1231398e-09 -9.4179843e-09 -395.01527 0 Loop time of 0.837388 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015265631 -395.015266641 -395.015266641 Force two-norm initial, final = 0.00718543 1.42406e-11 Force max component initial, final = 0.00452674 1.13159e-11 Final line search alpha, max atom move = 1 1.13159e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7408 | 0.7408 | 0.7408 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022471 | 0.022471 | 0.022471 | 0.0 | 2.68 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.10 Other | | 0.07316 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23907 ave 23907 max 23907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23907 Ave neighs/atom = 206.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101236 -395.01652 -395.01652 -4.707901 -2.248888 -6.2185464 -5.6562687 -395.01652 0 101300 -395.01652 -395.01652 -0.19926233 -0.37537255 -0.10211054 -0.12030391 -395.01652 0 101400 -395.01652 -395.01652 0.11341541 -0.024203638 0.26792559 0.096524265 -395.01652 0 101500 -395.01652 -395.01652 0.058014949 0.023636823 0.060937818 0.089470205 -395.01652 0 101600 -395.01652 -395.01652 0.0028299943 0.0042135407 0.00042622659 0.0038502156 -395.01652 0 101700 -395.01652 -395.01652 -9.5027349e-06 -1.0820573e-05 -5.7210026e-06 -1.1966629e-05 -395.01652 0 101800 -395.01652 -395.01652 4.841472e-08 4.7564212e-08 2.2778458e-07 -1.3010463e-07 -395.01652 0 101858 -395.01652 -395.01652 -8.6870483e-11 2.7513713e-09 -9.1258045e-10 -2.0994023e-09 -395.01652 0 Loop time of 0.897757 on 1 procs for 622 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016515607 -395.016516966 -395.016516966 Force two-norm initial, final = 0.0108865 6.73682e-12 Force max component initial, final = 0.00747168 3.30579e-12 Final line search alpha, max atom move = 1 3.30579e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77967 | 0.77967 | 0.77967 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031535 | 0.031535 | 0.031535 | 0.0 | 3.51 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.0857 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23906 ave 23906 max 23906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23906 Ave neighs/atom = 206.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101858 -395.01827 -395.01827 -6.3895135 -2.9351731 -8.6560361 -7.5773313 -395.01827 0 101900 -395.01827 -395.01827 -0.023796804 -0.021525075 -0.11172039 0.061855052 -395.01827 0 102000 -395.01827 -395.01827 0.0027742599 -0.00052176489 0.005409082 0.0034354625 -395.01827 0 102100 -395.01827 -395.01827 -0.0023224475 -0.0030185031 -0.0019753105 -0.001973529 -395.01827 0 102200 -395.01827 -395.01827 -3.9212791e-06 2.0297724e-05 -2.1161577e-05 -1.0899985e-05 -395.01827 0 102300 -395.01827 -395.01827 8.5662879e-09 6.6961932e-07 -4.1448771e-07 -2.2943275e-07 -395.01827 0 102400 -395.01827 -395.01827 6.9138605e-10 -3.2525781e-11 -2.6684525e-10 2.3735292e-09 -395.01827 0 102500 -395.01827 -395.01827 -9.7641676e-10 3.138084e-10 -3.1702945e-09 -7.2764173e-11 -395.01827 0 102560 -395.01827 -395.01827 -5.5786444e-10 -6.2965619e-10 -6.4116642e-10 -4.0277073e-10 -395.01827 0 Loop time of 0.811616 on 1 procs for 702 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018269778 -395.018271645 -395.018271645 Force two-norm initial, final = 0.0146839 1.69495e-12 Force max component initial, final = 0.0104003 7.7036e-13 Final line search alpha, max atom move = 1 7.7036e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7193 | 0.7193 | 0.7193 | 0.0 | 88.63 Neigh | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.22 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 2.66 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06811 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23906 ave 23906 max 23906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23906 Ave neighs/atom = 206.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102560 -395.02052 -395.02052 -8.085193 -3.6678457 -11.074362 -9.5133707 -395.02052 0 102600 -395.02052 -395.02052 0.29053957 0.38412388 0.35025265 0.13724217 -395.02052 0 102700 -395.02052 -395.02052 0.0011515048 0.0024807834 0.0027039206 -0.0017301895 -395.02052 0 102734 -395.02052 -395.02052 -3.2775895e-05 -0.0022335982 0.0033574061 -0.0012221356 -395.02052 0 Loop time of 0.197574 on 1 procs for 174 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 = -395.020519521 -395.020522053 -395.020522053 Force two-norm initial, final = 0.0185239 7.4558e-06 Force max component initial, final = 0.0133057 4.03386e-06 Final line search alpha, max atom move = 1 4.03386e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17283 | 0.17283 | 0.17283 | 0.0 | 87.48 Neigh | 0.0026987 | 0.0026987 | 0.0026987 | 0.0 | 1.37 Comm | 0.0052199 | 0.0052199 | 0.0052199 | 0.0 | 2.64 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.09 Other | | 0.01661 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23914 ave 23914 max 23914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23914 Ave neighs/atom = 206.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102734 -395.02325 -395.02325 -9.8002254 -4.4633555 -13.464579 -11.472742 -395.02325 0 102800 -395.02326 -395.02326 -0.20642982 -0.12208276 -0.27475034 -0.22245635 -395.02326 0 102900 -395.02326 -395.02326 -0.06266314 -0.07129353 -0.050234019 -0.066461871 -395.02326 0 103000 -395.02326 -395.02326 -0.023769714 -0.026933454 -0.019461134 -0.024914554 -395.02326 0 103100 -395.02326 -395.02326 -0.0006706201 -0.031334891 0.043359898 -0.014036868 -395.02326 0 103155 -395.02326 -395.02326 0.0027851543 0.0065326622 0.0031375362 -0.0013147353 -395.02326 0 Loop time of 0.547173 on 1 procs for 421 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.023253865 -395.023257217 -395.023257217 Force two-norm initial, final = 0.0223911 9.04491e-06 Force max component initial, final = 0.0161773 7.84868e-06 Final line search alpha, max atom move = 1 7.84868e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48221 | 0.48221 | 0.48221 | 0.0 | 88.13 Neigh | 0.0025358 | 0.0025358 | 0.0025358 | 0.0 | 0.46 Comm | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.30 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.08 Other | | 0.0493 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23914 ave 23914 max 23914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23914 Ave neighs/atom = 206.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103155 -395.02646 -395.02646 -11.537823 -5.3236765 -15.82813 -13.461662 -395.02646 0 103200 -395.02646 -395.02646 0.060198473 -0.55565372 0.25819962 0.47804952 -395.02646 0 103300 -395.02646 -395.02646 0.093207966 -0.049659048 0.25320359 0.076079355 -395.02646 0 103400 -395.02646 -395.02646 -0.0087647903 0.060097677 -0.072279268 -0.01411278 -395.02646 0 103500 -395.02646 -395.02646 0.014682171 0.035048214 0.068102223 -0.059103924 -395.02646 0 103600 -395.02646 -395.02646 0.0011032556 0.0082032487 -0.0019991211 -0.0028943608 -395.02646 0 103700 -395.02646 -395.02646 -9.4166659e-06 3.4628903e-06 -1.5498337e-05 -1.6214551e-05 -395.02646 0 103800 -395.02646 -395.02646 1.3656571e-07 1.5276369e-07 9.0289838e-08 1.6664361e-07 -395.02646 0 103900 -395.02646 -395.02646 4.3141626e-09 8.4522538e-09 9.6833892e-09 -5.1931553e-09 -395.02646 0 103986 -395.02646 -395.02646 -2.3437994e-09 -2.8677581e-09 -1.858783e-09 -2.304857e-09 -395.02646 0 Loop time of 0.955702 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.026459602 -395.026463936 -395.026463936 Force two-norm initial, final = 0.0262853 5.4204e-12 Force max component initial, final = 0.0190167 3.4454e-12 Final line search alpha, max atom move = 1 3.4454e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84557 | 0.84557 | 0.84557 | 0.0 | 88.48 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.22 Comm | 0.026566 | 0.026566 | 0.026566 | 0.0 | 2.78 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.08041 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23917 ave 23917 max 23917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23917 Ave neighs/atom = 206.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103986 -395.03012 -395.03012 -13.313148 -6.290893 -18.158854 -15.489699 -395.03012 0 104000 -395.03013 -395.03013 1.4270348 1.2010619 1.5672635 1.5127788 -395.03013 0 104100 -395.03013 -395.03013 -0.23891316 -0.020041888 0.0034716127 -0.7001692 -395.03013 0 104200 -395.03013 -395.03013 -0.065369142 0.00010856536 -0.13155232 -0.064663669 -395.03013 0 104300 -395.03013 -395.03013 -0.1208721 -0.0049572643 -0.21322989 -0.14442916 -395.03013 0 104400 -395.03013 -395.03013 -0.0013958226 0.00064928693 0.015018489 -0.019855244 -395.03013 0 104500 -395.03013 -395.03013 -1.7309929e-05 0.0011282179 -0.0016031702 0.0004230225 -395.03013 0 104600 -395.03013 -395.03013 1.0803051e-06 -5.172883e-06 6.5928009e-06 1.8209975e-06 -395.03013 0 104689 -395.03013 -395.03013 3.55705e-08 -2.0192544e-07 3.0492501e-07 3.7119281e-09 -395.03013 0 Loop time of 0.874192 on 1 procs for 703 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030121457 -395.03012693 -395.03012693 Force two-norm initial, final = 0.0302183 1.64782e-09 Force max component initial, final = 0.0218165 3.6634e-10 Final line search alpha, max atom move = 1 3.6634e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76817 | 0.76817 | 0.76817 | 0.0 | 87.87 Neigh | 0.0041819 | 0.0041819 | 0.0041819 | 0.0 | 0.48 Comm | 0.035002 | 0.035002 | 0.035002 | 0.0 | 4.00 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.08 Other | | 0.06599 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23927 ave 23927 max 23927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23927 Ave neighs/atom = 206.267 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 : 104689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104689 -395.03422 -395.03422 -15.124903 -7.3586676 -20.445152 -17.57089 -395.03422 0 104700 -395.03423 -395.03423 6.8437678 1.8569499 8.3205178 10.353836 -395.03423 0 104800 -395.03423 -395.03423 -0.52592664 -0.61532966 -0.78285435 -0.17959591 -395.03423 0 104900 -395.03423 -395.03423 -0.008232185 -0.2306627 0.072692725 0.13327342 -395.03423 0 105000 -395.03423 -395.03423 0.1866604 0.011764431 0.26514214 0.28307462 -395.03423 0 105100 -395.03423 -395.03423 -0.0030535606 -0.0030097519 -0.0031898396 -0.0029610904 -395.03423 0 105200 -395.03423 -395.03423 6.9317813e-05 6.9729034e-05 4.2360337e-05 9.5864067e-05 -395.03423 0 105300 -395.03423 -395.03423 -1.4419911e-08 -1.9528428e-08 8.7259167e-09 -3.2457222e-08 -395.03423 0 105400 -395.03423 -395.03423 -5.026802e-08 -3.8093818e-08 -8.3696788e-08 -2.9013454e-08 -395.03423 0 105469 -395.03423 -395.03423 -1.9678568e-09 1.2960183e-09 -2.255256e-09 -4.9443326e-09 -395.03423 0 Loop time of 0.875698 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034222248 -395.034229027 -395.034229027 Force two-norm initial, final = 0.0341894 8.53303e-12 Force max component initial, final = 0.0245627 5.94002e-12 Final line search alpha, max atom move = 1 5.94002e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77558 | 0.77558 | 0.77558 | 0.0 | 88.57 Neigh | 0.0036478 | 0.0036478 | 0.0036478 | 0.0 | 0.42 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 2.65 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.09 Other | | 0.0723 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739 ave 4739 max 4739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23919 ave 23919 max 23919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23919 Ave neighs/atom = 206.198 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 : 105469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105469 -395.03874 -395.03874 -16.98368 -8.5493969 -22.684565 -19.717079 -395.03874 0 105500 -395.03875 -395.03875 -1.773592 0.53627303 -2.7600747 -3.0969744 -395.03875 0 105600 -395.03875 -395.03875 1.0748669 1.581505 1.0325514 0.61054431 -395.03875 0 105700 -395.03875 -395.03875 -0.21407617 -0.51698346 0.26650922 -0.39175426 -395.03875 0 105800 -395.03875 -395.03875 -0.10164965 0.038311561 -0.28417064 -0.059089869 -395.03875 0 105900 -395.03875 -395.03875 -0.039928441 -0.033355123 -0.052009593 -0.034420607 -395.03875 0 106000 -395.03875 -395.03875 -9.4375031e-06 -6.7039849e-05 5.006995e-06 3.3720344e-05 -395.03875 0 106100 -395.03875 -395.03875 -2.2169487e-06 7.1603537e-06 -4.5151546e-06 -9.2960452e-06 -395.03875 0 106200 -395.03875 -395.03875 -4.426244e-09 -2.0083679e-09 -1.2339737e-09 -1.003639e-08 -395.03875 0 106300 -395.03875 -395.03875 -3.2248656e-10 -1.4988025e-09 -9.2488253e-11 6.2383108e-10 -395.03875 0 106351 -395.03875 -395.03875 -1.075982e-09 2.7433943e-09 -5.4216257e-09 -5.4971446e-10 -395.03875 0 Loop time of 0.976276 on 1 procs for 882 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038743116 -395.038751378 -395.038751378 Force two-norm initial, final = 0.0382151 7.60681e-12 Force max component initial, final = 0.0272524 6.51325e-12 Final line search alpha, max atom move = 1 6.51325e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86649 | 0.86649 | 0.86649 | 0.0 | 88.75 Neigh | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.28 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 2.64 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.09 Other | | 0.08013 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 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 : 106351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106351 -395.04366 -395.04366 -18.898414 -9.8800126 -24.871499 -21.94373 -395.04366 0 106400 -395.04367 -395.04367 -1.5433113 -3.8361761 1.0827538 -1.8765115 -395.04367 0 106500 -395.04367 -395.04367 -0.011647697 -0.0049599046 -0.02945253 -0.00053065592 -395.04367 0 106600 -395.04367 -395.04367 -6.3377638e-05 0.00022609024 -0.00017573476 -0.0002404884 -395.04367 0 106700 -395.04367 -395.04367 -0.00085218299 -0.001725502 -0.00041140879 -0.00041963816 -395.04367 0 106800 -395.04367 -395.04367 -9.7390738e-09 2.0418314e-07 2.4347267e-07 -4.7687304e-07 -395.04367 0 106861 -395.04367 -395.04367 1.5971726e-09 2.1107449e-09 1.0676878e-10 2.5740042e-09 -395.04367 0 Loop time of 0.562039 on 1 procs for 510 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 = -395.043663775 -395.043673712 -395.043673712 Force two-norm initial, final = 0.0423121 6.0356e-12 Force max component initial, final = 0.0298789 3.09217e-12 Final line search alpha, max atom move = 1 3.09217e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49751 | 0.49751 | 0.49751 | 0.0 | 88.52 Neigh | 0.0040839 | 0.0040839 | 0.0040839 | 0.0 | 0.73 Comm | 0.014711 | 0.014711 | 0.014711 | 0.0 | 2.62 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.0451 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23903 ave 23903 max 23903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23903 Ave neighs/atom = 206.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106861 -395.04896 -395.04896 -20.878496 -11.366953 -27.00018 -24.268355 -395.04896 0 106900 -395.04897 -395.04897 0.1089363 0.89985523 0.10165977 -0.6747061 -395.04897 0 107000 -395.04897 -395.04897 -0.0013651489 0.0034919369 -0.014179728 0.0065923444 -395.04897 0 107100 -395.04897 -395.04897 -0.00011366101 -4.8822016e-05 0.00069196847 -0.00098412949 -395.04897 0 107200 -395.04897 -395.04897 -5.0628908e-06 -9.7143723e-06 -2.7467138e-06 -2.7275864e-06 -395.04897 0 107287 -395.04897 -395.04897 -3.6532542e-08 -4.2274781e-08 -3.9265763e-08 -2.8057082e-08 -395.04897 0 Loop time of 0.455346 on 1 procs for 426 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 = -395.048962814 -395.048974641 -395.048974641 Force two-norm initial, final = 0.0465007 7.97407e-11 Force max component initial, final = 0.032435 5.07826e-11 Final line search alpha, max atom move = 1 5.07826e-11 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40258 | 0.40258 | 0.40258 | 0.0 | 88.41 Neigh | 0.0044172 | 0.0044172 | 0.0044172 | 0.0 | 0.97 Comm | 0.011969 | 0.011969 | 0.011969 | 0.0 | 2.63 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.0359 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 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 : 107287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107287 -395.05462 -395.05462 -22.934043 -13.026448 -29.064675 -26.711005 -395.05462 0 107300 -395.05463 -395.05463 0.9978427 2.3270874 0.85200173 -0.18556104 -395.05463 0 107400 -395.05463 -395.05463 0.76070368 0.59544696 1.7089006 -0.022236551 -395.05463 0 107500 -395.05463 -395.05463 0.5549553 -0.063897742 0.98774498 0.74101865 -395.05463 0 107600 -395.05463 -395.05463 0.52073296 0.4039382 0.11676834 1.0414923 -395.05463 0 107700 -395.05463 -395.05463 -0.0015605128 -0.00038192331 -0.00063887316 -0.0036607418 -395.05463 0 107800 -395.05463 -395.05463 -1.617183e-05 -0.00013903863 -0.00010019176 0.0001907149 -395.05463 0 107900 -395.05463 -395.05463 1.8725776e-05 1.1937411e-05 4.5434472e-05 -1.1945549e-06 -395.05463 0 108000 -395.05463 -395.05463 -1.756499e-08 2.7885979e-08 -3.1578884e-08 -4.9002066e-08 -395.05463 0 108100 -395.05463 -395.05463 9.9282946e-11 -2.6453956e-09 1.3800284e-10 2.8052416e-09 -395.05463 0 108166 -395.05463 -395.05463 4.7949428e-10 2.6297034e-10 9.1258095e-10 2.6293156e-10 -395.05463 0 Loop time of 0.979141 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054618034 -395.054631997 -395.054631997 Force two-norm initial, final = 0.0508052 1.88162e-12 Force max component initial, final = 0.0349139 1.09621e-12 Final line search alpha, max atom move = 1 1.09621e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86586 | 0.86586 | 0.86586 | 0.0 | 88.43 Neigh | 0.0061727 | 0.0061727 | 0.0061727 | 0.0 | 0.63 Comm | 0.025826 | 0.025826 | 0.025826 | 0.0 | 2.64 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.08024 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23908 ave 23908 max 23908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23908 Ave neighs/atom = 206.103 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108166 -395.06061 -395.06061 -25.075354 -14.873763 -31.058875 -29.293424 -395.06061 0 108200 -395.06062 -395.06062 5.8940401 1.7218449 5.1806104 10.779665 -395.06062 0 108300 -395.06062 -395.06062 -0.24512161 -0.62500192 0.01357671 -0.12393962 -395.06062 0 108400 -395.06062 -395.06062 0.0027075029 -0.060629793 0.10836625 -0.039613951 -395.06062 0 108500 -395.06062 -395.06062 0.011638797 -0.012791635 0.011668679 0.036039346 -395.06062 0 108600 -395.06062 -395.06062 -4.5927095e-06 4.4306342e-05 -1.8258953e-05 -3.9825518e-05 -395.06062 0 108700 -395.06062 -395.06062 -2.4933198e-07 -3.7007469e-06 1.6311881e-06 1.3215628e-06 -395.06062 0 108800 -395.06062 -395.06062 -1.0793441e-09 -3.8673806e-09 1.8786743e-09 -1.2493258e-09 -395.06062 0 108829 -395.06062 -395.06062 -1.6802349e-09 -1.6549975e-09 -9.4123691e-10 -2.4444701e-09 -395.06062 0 Loop time of 0.74028 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060606844 -395.060623232 -395.060623232 Force two-norm initial, final = 0.0552533 4.21948e-12 Force max component initial, final = 0.0373079 2.93624e-12 Final line search alpha, max atom move = 1 2.93624e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65317 | 0.65317 | 0.65317 | 0.0 | 88.23 Neigh | 0.005969 | 0.005969 | 0.005969 | 0.0 | 0.81 Comm | 0.019628 | 0.019628 | 0.019628 | 0.0 | 2.65 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06072 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23929 ave 23929 max 23929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23929 Ave neighs/atom = 206.284 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108829 -395.06691 -395.06691 -27.303259 -16.909596 -32.976474 -32.023707 -395.06691 0 108900 -395.06693 -395.06693 -0.88174429 -0.91368026 -0.73259587 -0.99895674 -395.06693 0 109000 -395.06693 -395.06693 0.13049582 -0.048504761 0.29082637 0.14916584 -395.06693 0 109100 -395.06693 -395.06693 -0.00086974418 -0.0008937258 -0.00032809808 -0.0013874086 -395.06693 0 109200 -395.06693 -395.06693 6.7696292e-06 -1.2065763e-05 2.596866e-05 6.4059899e-06 -395.06693 0 109300 -395.06693 -395.06693 2.0971407e-08 -7.8215843e-09 1.1592829e-07 -4.5192488e-08 -395.06693 0 109400 -395.06693 -395.06693 1.4116026e-08 1.6775651e-08 1.7837501e-08 7.7349242e-09 -395.06693 0 109417 -395.06693 -395.06693 1.5636836e-09 -4.0303103e-09 4.5186726e-09 4.2026884e-09 -395.06693 0 Loop time of 0.662527 on 1 procs for 588 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066906738 -395.066925884 -395.066925884 Force two-norm initial, final = 0.0598581 9.05987e-12 Force max component initial, final = 0.0396097 5.42746e-12 Final line search alpha, max atom move = 1 5.42746e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58333 | 0.58333 | 0.58333 | 0.0 | 88.05 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.95 Comm | 0.017573 | 0.017573 | 0.017573 | 0.0 | 2.65 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05458 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 109417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109417 -395.0735 -395.0735 -29.619661 -19.134167 -34.811021 -34.913796 -395.0735 0 109500 -395.07352 -395.07352 0.60012944 1.8698739 0.41943852 -0.48892413 -395.07352 0 109600 -395.07352 -395.07352 0.27082733 -0.0010397439 0.18054163 0.63298012 -395.07352 0 109700 -395.07352 -395.07352 0.18754197 0.31894484 0.33166708 -0.087986017 -395.07352 0 109800 -395.07352 -395.07352 0.058961926 0.0068285616 0.080826212 0.089231005 -395.07352 0 109900 -395.07352 -395.07352 0.0016571705 0.0012578974 0.0020854763 0.0016281379 -395.07352 0 110000 -395.07352 -395.07352 2.2741798e-07 2.6093625e-06 -3.9808156e-07 -1.529027e-06 -395.07352 0 110100 -395.07352 -395.07352 1.9330626e-07 1.9108643e-07 1.8805498e-07 2.0077735e-07 -395.07352 0 110200 -395.07352 -395.07352 -4.9556198e-10 4.9399021e-11 -2.4460041e-09 9.0991912e-10 -395.07352 0 110270 -395.07352 -395.07352 -3.3584622e-10 1.3685623e-09 -3.8040417e-10 -1.9956968e-09 -395.07352 0 Loop time of 0.974437 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073495856 -395.073518155 -395.073518155 Force two-norm initial, final = 0.0646366 3.37877e-12 Force max component initial, final = 0.0419348 2.39697e-12 Final line search alpha, max atom move = 1 2.39697e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86092 | 0.86092 | 0.86092 | 0.0 | 88.35 Neigh | 0.0052083 | 0.0052083 | 0.0052083 | 0.0 | 0.53 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 2.67 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.08131 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23933 ave 23933 max 23933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23933 Ave neighs/atom = 206.319 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 : 110270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110270 -395.08035 -395.08035 -32.037481 -21.560549 -36.555927 -37.995967 -395.08035 0 110300 -395.08038 -395.08038 6.6084021 12.009 6.0224285 1.7937773 -395.08038 0 110400 -395.08038 -395.08038 0.096669886 0.11510086 -0.044428089 0.21933689 -395.08038 0 110500 -395.08038 -395.08038 -0.083598505 -0.072504305 -0.030818724 -0.14747249 -395.08038 0 110600 -395.08038 -395.08038 -0.12823873 -0.18692289 -0.085423217 -0.11237008 -395.08038 0 110700 -395.08038 -395.08038 0.00015121896 -0.00088054082 -0.00017702019 0.0015112179 -395.08038 0 110800 -395.08038 -395.08038 -1.8661501e-05 -2.1498398e-05 -1.7917473e-05 -1.6568631e-05 -395.08038 0 110804 -395.08038 -395.08038 5.950549e-06 4.4399563e-06 -6.3651044e-06 1.9776795e-05 -395.08038 0 Loop time of 0.576489 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.080353595 -395.080379532 -395.080379532 Force two-norm initial, final = 0.0696287 3.6079e-08 Force max component initial, final = 0.0456346 2.37521e-08 Final line search alpha, max atom move = 1 2.37521e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.508 | 0.508 | 0.508 | 0.0 | 88.12 Neigh | 0.0057969 | 0.0057969 | 0.0057969 | 0.0 | 1.01 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 2.66 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.09 Other | | 0.04676 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 110804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110804 -395.08746 -395.08746 -34.575298 -24.203023 -38.204462 -41.31841 -395.08746 0 110900 -395.08749 -395.08749 -0.090353861 -0.070543618 -0.23145438 0.030936414 -395.08749 0 111000 -395.08749 -395.08749 0.14438645 0.13486219 0.1912734 0.10702377 -395.08749 0 111100 -395.08749 -395.08749 0.019159183 0.026779114 0.015518599 0.015179835 -395.08749 0 111200 -395.08749 -395.08749 0.00027722714 0.00031674815 0.00031677514 0.00019815813 -395.08749 0 111245 -395.08749 -395.08749 -6.8841736e-08 -6.0098156e-08 -6.0926329e-08 -8.5500722e-08 -395.08749 0 Loop time of 0.505049 on 1 procs for 441 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 = -395.087461307 -395.087491504 -395.087491504 Force two-norm initial, final = 0.0748901 1.71369e-10 Force max component initial, final = 0.0496225 1.02682e-10 Final line search alpha, max atom move = 1 1.02682e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44571 | 0.44571 | 0.44571 | 0.0 | 88.25 Neigh | 0.0035372 | 0.0035372 | 0.0035372 | 0.0 | 0.70 Comm | 0.013584 | 0.013584 | 0.013584 | 0.0 | 2.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.04165 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23957 ave 23957 max 23957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23957 Ave neighs/atom = 206.526 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 : 111245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111245 -395.0948 -395.0948 -37.251878 -27.076532 -39.749822 -44.92928 -395.0948 0 111300 -395.09484 -395.09484 -0.075862252 -0.070225356 0.087083345 -0.24444474 -395.09484 0 111400 -395.09484 -395.09484 -0.012740476 0.013742869 -0.19378012 0.14181583 -395.09484 0 111500 -395.09484 -395.09484 0.042469734 0.053859632 0.042260189 0.031289382 -395.09484 0 111600 -395.09484 -395.09484 0.12478416 0.12157931 0.1232099 0.12956326 -395.09484 0 111700 -395.09484 -395.09484 0.0056923666 0.0071700369 0.0052526062 0.0046544567 -395.09484 0 111800 -395.09484 -395.09484 1.3590248e-07 -1.4725709e-05 2.0595814e-06 1.3073835e-05 -395.09484 0 111900 -395.09484 -395.09484 3.6401217e-08 4.2758996e-09 6.0980232e-08 4.3947519e-08 -395.09484 0 112000 -395.09484 -395.09484 -1.8471792e-08 -1.0336841e-08 -3.513651e-08 -9.9420248e-09 -395.09484 0 112004 -395.09484 -395.09484 -1.2636673e-09 -5.6380695e-09 -1.6238219e-10 2.0094497e-09 -395.09484 0 Loop time of 0.849355 on 1 procs for 759 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 = -395.094803148 -395.094838395 -395.094838395 Force two-norm initial, final = 0.0804802 8.65015e-12 Force max component initial, final = 0.0539561 6.7705e-12 Final line search alpha, max atom move = 1 6.7705e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74819 | 0.74819 | 0.74819 | 0.0 | 88.09 Neigh | 0.008311 | 0.008311 | 0.008311 | 0.0 | 0.98 Comm | 0.022669 | 0.022669 | 0.022669 | 0.0 | 2.67 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.09 Other | | 0.06928 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4737 ave 4737 max 4737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112004 -395.10237 -395.10237 -40.088182 -30.197507 -41.185393 -48.881645 -395.10237 0 112100 -395.10241 -395.10241 0.74595454 1.1205432 0.50499529 0.61232511 -395.10241 0 112200 -395.10241 -395.10241 -0.0019092655 0.0010112648 -0.00053906882 -0.0061999924 -395.10241 0 112300 -395.10241 -395.10241 3.4819878e-05 0.00027855469 0.0020071676 -0.0021812627 -395.10241 0 112400 -395.10241 -395.10241 4.6411837e-08 -3.7941337e-06 -5.9024078e-06 9.835777e-06 -395.10241 0 112500 -395.10241 -395.10241 -1.0575935e-08 -1.1878655e-08 1.8741836e-09 -2.1723335e-08 -395.10241 0 112539 -395.10241 -395.10241 -2.7603384e-10 8.7014811e-10 -4.8445149e-10 -1.2137981e-09 -395.10241 0 Loop time of 0.616762 on 1 procs for 535 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 = -395.102367035 -395.102408347 -395.102408347 Force two-norm initial, final = 0.0864669 2.50459e-12 Force max component initial, final = 0.058699 1.45754e-12 Final line search alpha, max atom move = 1 1.45754e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53927 | 0.53927 | 0.53927 | 0.0 | 87.44 Neigh | 0.0078683 | 0.0078683 | 0.0078683 | 0.0 | 1.28 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.80 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.09 Other | | 0.05163 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112539 -395.11015 -395.11015 -43.109349 -33.584408 -42.504942 -53.238698 -395.11015 0 112600 -395.11019 -395.11019 -0.061520641 0.51346601 -0.5981683 -0.099859629 -395.11019 0 112700 -395.11019 -395.11019 -0.012538752 0.029929064 -0.079831598 0.012286279 -395.11019 0 112800 -395.11019 -395.11019 -0.030933857 -0.024573414 -0.0053512599 -0.062876897 -395.11019 0 112900 -395.11019 -395.11019 0.011531678 0.0070349417 0.011672316 0.015887777 -395.11019 0 113000 -395.11019 -395.11019 0.0018683418 0.0012773194 0.0024362829 0.0018914229 -395.11019 0 113066 -395.11019 -395.11019 -1.1978467e-05 -1.0793843e-05 -1.254099e-05 -1.2600568e-05 -395.11019 0 Loop time of 0.62796 on 1 procs for 527 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 = -395.110145805 -395.110194491 -395.110194491 Force two-norm initial, final = 0.0929314 3.63119e-08 Force max component initial, final = 0.0639271 1.51299e-08 Final line search alpha, max atom move = 1 1.51299e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54627 | 0.54627 | 0.54627 | 0.0 | 86.99 Neigh | 0.010876 | 0.010876 | 0.010876 | 0.0 | 1.73 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.09 Other | | 0.05319 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 20 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 : 113066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113066 -395.11814 -395.11814 -46.005001 -36.818028 -43.703044 -57.49393 -395.11814 0 113100 -395.11819 -395.11819 -2.5702921 -1.5253225 -8.8718644 2.6863107 -395.11819 0 113200 -395.11819 -395.11819 -0.042813662 -0.140848 0.072495437 -0.060088423 -395.11819 0 113300 -395.11819 -395.11819 0.0029032549 0.0065129978 -0.0030104424 0.0052072092 -395.11819 0 113400 -395.11819 -395.11819 0.00012942011 -0.00011506483 0.0011778467 -0.00067452157 -395.11819 0 113500 -395.11819 -395.11819 -6.009445e-08 -6.757022e-08 -6.5979693e-08 -4.6733437e-08 -395.11819 0 113600 -395.11819 -395.11819 -3.2063138e-09 -4.8124881e-09 -8.1107419e-09 3.3042886e-09 -395.11819 0 113619 -395.11819 -395.11819 -3.0409708e-10 2.6788675e-09 -2.8985464e-09 -6.9261231e-10 -395.11819 0 Loop time of 0.825149 on 1 procs for 553 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118137042 -395.118193038 -395.118193038 Force two-norm initial, final = 0.0992043 5.68885e-12 Force max component initial, final = 0.069032 3.48002e-12 Final line search alpha, max atom move = 1 3.48002e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73042 | 0.73042 | 0.73042 | 0.0 | 88.52 Neigh | 0.013063 | 0.013063 | 0.013063 | 0.0 | 1.58 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.63 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.05923 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113619 -395.12633 -395.12633 -48.155074 -39.103939 -44.776434 -60.584849 -395.12633 0 113700 -395.12639 -395.12639 -0.11917908 -3.5597749 0.17497933 3.0272583 -395.12639 0 113800 -395.12639 -395.12639 0.47483433 1.0122285 0.065590627 0.34668383 -395.12639 0 113900 -395.12639 -395.12639 0.10498115 0.034501861 0.17191992 0.10852166 -395.12639 0 114000 -395.12639 -395.12639 -0.00015522845 -0.00045041847 -0.0072152505 0.0071999836 -395.12639 0 114100 -395.12639 -395.12639 -0.00095420306 -0.0008376751 -0.001837819 -0.00018711506 -395.12639 0 114200 -395.12639 -395.12639 -5.3302471e-07 -1.3918744e-05 3.9841413e-06 8.3355281e-06 -395.12639 0 114300 -395.12639 -395.12639 7.873739e-07 1.5342506e-07 1.0027584e-06 1.2059383e-06 -395.12639 0 114400 -395.12639 -395.12639 -8.8237038e-10 -1.1090872e-08 2.2551448e-09 6.1886165e-09 -395.12639 0 114441 -395.12639 -395.12639 4.5752795e-10 3.833233e-10 5.173407e-10 4.7191986e-10 -395.12639 0 Loop time of 0.946216 on 1 procs for 822 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12633041 -395.126390954 -395.126390954 Force two-norm initial, final = 0.103864 1.67301e-12 Force max component initial, final = 0.072738 6.21077e-13 Final line search alpha, max atom move = 1 6.21077e-13 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83002 | 0.83002 | 0.83002 | 0.0 | 87.72 Neigh | 0.0094807 | 0.0094807 | 0.0094807 | 0.0 | 1.00 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 2.56 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.08 Other | | 0.08151 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114441 -395.1347 -395.1347 -49.758698 -40.736009 -45.721189 -62.818896 -395.1347 0 114500 -395.13476 -395.13476 2.519484 5.7986674 -3.4110752 5.1708599 -395.13476 0 114600 -395.13476 -395.13476 0.040359201 -0.061956354 -0.015026045 0.19806 -395.13476 0 114700 -395.13476 -395.13476 0.07680727 0.053424671 0.041545051 0.13545209 -395.13476 0 114800 -395.13476 -395.13476 0.00039865212 0.013635545 -0.017667214 0.0052276254 -395.13476 0 114828 -395.13476 -395.13476 0.0097980873 0.0091010642 0.009402809 0.010890389 -395.13476 0 Loop time of 0.415521 on 1 procs for 387 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134700824 -395.13476406 -395.13476406 Force two-norm initial, final = 0.107318 2.04535e-05 Force max component initial, final = 0.0754147 1.30736e-05 Final line search alpha, max atom move = 1 1.30736e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35977 | 0.35977 | 0.35977 | 0.0 | 86.58 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 2.72 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 2.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.09 Other | | 0.03259 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114828 -395.14322 -395.14322 -50.955917 -41.919256 -46.519175 -64.429319 -395.14322 0 114900 -395.14328 -395.14328 -3.7614272 -5.0800224 -1.780603 -4.4236561 -395.14328 0 115000 -395.14328 -395.14328 -0.058587469 -0.027135921 -0.016237226 -0.13238926 -395.14328 0 115100 -395.14328 -395.14328 -0.0072885018 -0.0097208567 -0.018875306 0.0067306574 -395.14328 0 115200 -395.14328 -395.14328 -3.201651e-05 5.6698679e-05 -7.7844019e-05 -7.4904189e-05 -395.14328 0 115300 -395.14328 -395.14328 -8.4123918e-07 -7.9388338e-07 -1.2862295e-06 -4.4360463e-07 -395.14328 0 115400 -395.14328 -395.14328 -1.7691626e-09 6.0890263e-12 -4.3163016e-09 -9.9727509e-10 -395.14328 0 115500 -395.14328 -395.14328 1.1521012e-08 1.4601817e-08 1.2241096e-08 7.7201234e-09 -395.14328 0 115522 -395.14328 -395.14328 -5.8450779e-10 -1.9225307e-09 -1.1005009e-09 1.2695082e-09 -395.14328 0 Loop time of 0.753091 on 1 procs for 694 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 = -395.143217394 -395.143282333 -395.143282333 Force two-norm initial, final = 0.10988 3.50832e-12 Force max component initial, final = 0.0773422 2.30772e-12 Final line search alpha, max atom move = 1 2.30772e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66546 | 0.66546 | 0.66546 | 0.0 | 88.36 Neigh | 0.0052733 | 0.0052733 | 0.0052733 | 0.0 | 0.70 Comm | 0.019935 | 0.019935 | 0.019935 | 0.0 | 2.65 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.06159 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23960 ave 23960 max 23960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23960 Ave neighs/atom = 206.552 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115522 -395.15184 -395.15184 -51.236058 -42.002794 -47.186746 -64.518635 -395.15184 0 115600 -395.1519 -395.1519 0.44123373 0.38552156 0.71344809 0.22473155 -395.1519 0 115700 -395.15191 -395.15191 -0.012210454 -0.016187702 -0.011932883 -0.0085107767 -395.15191 0 115800 -395.15191 -395.15191 -0.00071408887 -0.0010588213 0.00217734 -0.0032607853 -395.15191 0 115848 -395.15191 -395.15191 -0.00013411008 -8.1216582e-05 -0.0001540746 -0.00016703906 -395.15191 0 Loop time of 0.353439 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 = -395.15184163 -395.151905052 -395.151905052 Force two-norm initial, final = 0.110384 2.91124e-07 Force max component initial, final = 0.0774435 2.00496e-07 Final line search alpha, max atom move = 1 2.00496e-07 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3095 | 0.3095 | 0.3095 | 0.0 | 87.57 Neigh | 0.005671 | 0.005671 | 0.005671 | 0.0 | 1.60 Comm | 0.0095747 | 0.0095747 | 0.0095747 | 0.0 | 2.71 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02832 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 115848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115848 -395.16052 -395.16052 -50.645845 -41.106175 -47.679868 -63.151491 -395.16052 0 115900 -395.16057 -395.16057 -0.54021402 0.20573414 1.0274621 -2.8538383 -395.16057 0 116000 -395.16057 -395.16057 0.38059498 0.15527404 0.72649792 0.26001298 -395.16057 0 116100 -395.16058 -395.16058 0.45180648 0.73002039 0.03918179 0.58621727 -395.16058 0 116200 -395.16058 -395.16058 -0.75148371 -1.4059602 1.4889621 -2.337453 -395.16058 0 116300 -395.16058 -395.16058 -0.14586312 -0.28744401 -0.029876608 -0.12026873 -395.16058 0 116400 -395.16058 -395.16058 -0.096528074 -0.20368883 -0.078295611 -0.0075997863 -395.16058 0 116500 -395.16058 -395.16058 -0.078223121 -0.19646902 0.025834187 -0.064034532 -395.16058 0 116600 -395.16058 -395.16058 0.0030817039 0.0054295395 0.0035447164 0.00027085568 -395.16058 0 116618 -395.16058 -395.16058 0.0040290388 0.0030032141 4.8531225e-05 0.0090353712 -395.16058 0 Loop time of 0.88868 on 1 procs for 770 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160516842 -395.16057576 -395.16057576 Force two-norm initial, final = 0.108937 1.23491e-05 Force max component initial, final = 0.0757968 1.08443e-05 Final line search alpha, max atom move = 1 1.08443e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78898 | 0.78898 | 0.78898 | 0.0 | 88.78 Neigh | 0.0082333 | 0.0082333 | 0.0082333 | 0.0 | 0.93 Comm | 0.022587 | 0.022587 | 0.022587 | 0.0 | 2.54 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.09 Other | | 0.06793 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728 ave 4728 max 4728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116618 -395.16918 -395.16918 -49.506591 -39.67852 -47.984018 -60.857236 -395.16918 0 116700 -395.16923 -395.16923 -0.048655672 1.1494703 -0.57342147 -0.72201589 -395.16923 0 116800 -395.16923 -395.16923 0.042719187 0.9337922 0.16229249 -0.96792713 -395.16923 0 116900 -395.16923 -395.16923 0.30877571 0.12325917 0.30919085 0.4938771 -395.16923 0 117000 -395.16923 -395.16923 0.052928801 0.07619582 0.064836215 0.017754369 -395.16923 0 117100 -395.16923 -395.16923 -0.002628061 0.0078312038 -0.0036074536 -0.012107933 -395.16923 0 117200 -395.16923 -395.16923 -0.00012892092 0.00037602374 -0.00026942288 -0.00049336362 -395.16923 0 117300 -395.16923 -395.16923 -2.2918528e-05 0.00029529026 7.5708004e-06 -0.00037161664 -395.16923 0 117400 -395.16923 -395.16923 6.5826544e-08 6.7060909e-08 3.606763e-08 9.4351093e-08 -395.16923 0 117500 -395.16923 -395.16923 -3.9279832e-09 -4.4383888e-09 -5.6714769e-09 -1.674084e-09 -395.16923 0 117600 -395.16923 -395.16923 -1.2762042e-10 -1.5541547e-11 -7.6290002e-10 3.9558032e-10 -395.16923 0 117613 -395.16923 -395.16923 1.6963222e-09 1.7334372e-09 1.1873068e-09 2.1682225e-09 -395.16923 0 Loop time of 1.13705 on 1 procs for 995 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 = -395.169175798 -395.169228687 -395.169228687 Force two-norm initial, final = 0.106281 3.69408e-12 Force max component initial, final = 0.0730378 2.60211e-12 Final line search alpha, max atom move = 1 2.60211e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 88.38 Neigh | 0.0079889 | 0.0079889 | 0.0079889 | 0.0 | 0.70 Comm | 0.030448 | 0.030448 | 0.030448 | 0.0 | 2.68 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.09 Other | | 0.09248 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117613 -395.17775 -395.17775 -48.060945 -38.03629 -48.073187 -58.073357 -395.17775 0 117700 -395.17779 -395.17779 -1.0365054 -2.7723963 -0.53941848 0.20229867 -395.17779 0 117800 -395.1778 -395.1778 0.84874586 0.585655 1.2229771 0.73760547 -395.1778 0 117900 -395.1778 -395.1778 -0.013092779 -0.010582684 -0.24264198 0.21394633 -395.1778 0 118000 -395.1778 -395.1778 0.089073974 0.13238051 0.11668137 0.018160045 -395.1778 0 118100 -395.1778 -395.1778 0.00054933915 0.00061088276 0.00040680389 0.00063033079 -395.1778 0 118200 -395.1778 -395.1778 -1.3284055e-05 -1.8907723e-05 -1.324482e-05 -7.6996215e-06 -395.1778 0 118300 -395.1778 -395.1778 1.1240577e-07 2.9008034e-09 8.1597058e-08 2.5271945e-07 -395.1778 0 118400 -395.1778 -395.1778 1.6163175e-09 1.7713345e-08 -6.2070575e-09 -6.6573345e-09 -395.1778 0 118453 -395.1778 -395.1778 2.1533072e-09 1.7390437e-09 3.1309167e-09 1.5899612e-09 -395.1778 0 Loop time of 0.997112 on 1 procs for 840 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.177748828 -395.177795308 -395.177795308 Force two-norm initial, final = 0.10298 6.41075e-12 Force max component initial, final = 0.0696919 3.75712e-12 Final line search alpha, max atom move = 1 3.75712e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 88.52 Neigh | 0.0089281 | 0.0089281 | 0.0089281 | 0.0 | 0.90 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 2.57 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.09 Other | | 0.07883 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23976 ave 23976 max 23976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23976 Ave neighs/atom = 206.69 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 : 118453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118453 -395.18617 -395.18617 -46.439122 -36.348807 -47.911701 -55.056857 -395.18617 0 118500 -395.18621 -395.18621 1.0313349 0.39009349 1.4283913 1.2755198 -395.18621 0 118600 -395.18621 -395.18621 0.029651013 0.073501607 0.017551792 -0.002100361 -395.18621 0 118681 -395.18621 -395.18621 -0.02900115 0.014426359 -0.048595921 -0.05283389 -395.18621 0 Loop time of 0.300392 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.186168777 -395.186209145 -395.186209145 Force two-norm initial, final = 0.0993363 9.38109e-05 Force max component initial, final = 0.0660675 6.3398e-05 Final line search alpha, max atom move = 1 6.3398e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25522 | 0.25522 | 0.25522 | 0.0 | 84.96 Neigh | 0.010748 | 0.010748 | 0.010748 | 0.0 | 3.58 Comm | 0.0086071 | 0.0086071 | 0.0086071 | 0.0 | 2.87 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.09 Other | | 0.02547 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23966 ave 23966 max 23966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23966 Ave neighs/atom = 206.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118681 -395.19437 -395.19437 -44.741445 -34.67842 -47.50082 -52.045095 -395.19437 0 118700 -395.1944 -395.1944 3.1139173 3.3724972 -3.6136533 9.582908 -395.1944 0 118800 -395.19441 -395.19441 -0.24237557 -0.19695705 -0.26424398 -0.26592568 -395.19441 0 118900 -395.19441 -395.19441 0.0014296908 -0.042448434 0.012830048 0.033907459 -395.19441 0 119000 -395.19441 -395.19441 -0.00094825781 -0.00094717135 -0.00089443102 -0.0010031711 -395.19441 0 119100 -395.19441 -395.19441 -4.2879862e-07 1.7783861e-06 -5.2759455e-07 -2.5371874e-06 -395.19441 0 119108 -395.19441 -395.19441 9.5914494e-10 1.3700331e-09 -3.3154239e-09 4.8228256e-09 -395.19441 0 Loop time of 0.519914 on 1 procs for 427 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.19437396 -395.194408917 -395.194408917 Force two-norm initial, final = 0.0955846 3.68985e-11 Force max component initial, final = 0.0624494 8.47187e-12 Final line search alpha, max atom move = 0.5 4.23593e-12 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45282 | 0.45282 | 0.45282 | 0.0 | 87.09 Neigh | 0.0082047 | 0.0082047 | 0.0082047 | 0.0 | 1.58 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 2.77 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.09 Other | | 0.04395 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119108 -395.20231 -395.20231 -42.896916 -33.061903 -46.656184 -48.97266 -395.20231 0 119200 -395.20234 -395.20234 0.45148391 0.33085364 0.19778726 0.82581083 -395.20234 0 119300 -395.20234 -395.20234 0.027106582 -0.0034617866 0.042014261 0.042767273 -395.20234 0 119400 -395.20234 -395.20234 -0.00052046687 -0.00050609432 -0.00040951473 -0.00064579155 -395.20234 0 119402 -395.20234 -395.20234 0.00023898055 0.00026533887 0.00030607931 0.00014552347 -395.20234 0 Loop time of 0.359838 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.202310369 -395.202340451 -395.202340451 Force two-norm initial, final = 0.0915471 6.76528e-07 Force max component initial, final = 0.0587592 3.67233e-07 Final line search alpha, max atom move = 1 3.67233e-07 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31102 | 0.31102 | 0.31102 | 0.0 | 86.43 Neigh | 0.0085454 | 0.0085454 | 0.0085454 | 0.0 | 2.37 Comm | 0.0099194 | 0.0099194 | 0.0099194 | 0.0 | 2.76 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.09 Other | | 0.02996 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 119402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119402 -395.20993 -395.20993 -40.969354 -31.39984 -45.481427 -46.026794 -395.20993 0 119500 -395.20996 -395.20996 0.034669487 0.25888134 -0.67199519 0.51712231 -395.20996 0 119600 -395.20996 -395.20996 -2.6020925e-05 -4.6673583e-05 -0.00014054112 0.00010915192 -395.20996 0 119700 -395.20996 -395.20996 -1.1526213e-06 -5.3530485e-07 -1.818633e-06 -1.1039262e-06 -395.20996 0 119800 -395.20996 -395.20996 -1.6389504e-08 -1.0089558e-08 1.8618931e-08 -5.7697886e-08 -395.20996 0 119900 -395.20996 -395.20996 -8.8884457e-09 -2.8688459e-09 -1.6566648e-08 -7.2298432e-09 -395.20996 0 119920 -395.20996 -395.20996 -2.4601276e-09 -8.6287711e-09 -2.1254994e-09 3.3738877e-09 -395.20996 0 Loop time of 0.617883 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209931836 -395.209957774 -395.209957774 Force two-norm initial, final = 0.0873831 1.14621e-11 Force max component initial, final = 0.0552215 1.0352e-11 Final line search alpha, max atom move = 1 1.0352e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54303 | 0.54303 | 0.54303 | 0.0 | 87.89 Neigh | 0.0049381 | 0.0049381 | 0.0049381 | 0.0 | 0.80 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 2.70 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05257 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 119920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119920 -395.2172 -395.2172 -38.985145 -29.74107 -43.994179 -43.220187 -395.2172 0 120000 -395.21722 -395.21722 -0.58199071 0.62835777 -0.9993587 -1.3749712 -395.21722 0 120100 -395.21722 -395.21722 -0.047600193 -0.039357159 -0.057346005 -0.046097416 -395.21722 0 120200 -395.21722 -395.21722 -0.034245693 -0.00323995 -0.022327117 -0.077170013 -395.21722 0 120300 -395.21722 -395.21722 -0.00011626542 -0.0051338289 -0.00070863137 0.005493664 -395.21722 0 120400 -395.21722 -395.21722 -4.2960456e-05 -3.0045188e-05 -5.5936507e-05 -4.2899671e-05 -395.21722 0 120500 -395.21722 -395.21722 -1.9620339e-09 -2.2375822e-09 -2.4019415e-09 -1.246578e-09 -395.21722 0 120600 -395.21722 -395.21722 -6.5375013e-09 -7.0887726e-09 -6.1421264e-09 -6.3816047e-09 -395.21722 0 120700 -395.21722 -395.21722 3.0245791e-10 -8.75536e-10 4.6114063e-10 1.3217691e-09 -395.21722 0 Loop time of 1.15744 on 1 procs for 780 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217201015 -395.217223424 -395.217223424 Force two-norm initial, final = 0.0831256 2.16545e-12 Force max component initial, final = 0.05278 1.58569e-12 Final line search alpha, max atom move = 1 1.58569e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 89.53 Neigh | 0.0031669 | 0.0031669 | 0.0031669 | 0.0 | 0.27 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 2.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.09149 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 120700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120700 -395.22409 -395.22409 -37.041216 -28.169949 -42.325433 -40.628266 -395.22409 0 120800 -395.22411 -395.22411 0.052745506 -0.28707774 0.36655883 0.078755428 -395.22411 0 120900 -395.22411 -395.22411 0.033322233 0.12359079 -0.019725162 -0.0038989245 -395.22411 0 121000 -395.22411 -395.22411 0.0021366932 -0.00025976313 0.004010589 0.0026592538 -395.22411 0 121100 -395.22411 -395.22411 0.0034374405 0.002483534 0.0030863676 0.0047424198 -395.22411 0 121200 -395.22411 -395.22411 5.0274174e-06 -8.9881292e-07 -3.0976345e-05 4.695741e-05 -395.22411 0 121300 -395.22411 -395.22411 -5.8294778e-08 -6.5498828e-08 -5.9134428e-08 -5.0251079e-08 -395.22411 0 121338 -395.22411 -395.22411 1.1863313e-08 1.9944802e-08 4.6712981e-09 1.0973839e-08 -395.22411 0 Loop time of 0.769654 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224088075 -395.224107545 -395.224107545 Force two-norm initial, final = 0.0789638 2.96089e-11 Force max component initial, final = 0.0507753 2.39255e-11 Final line search alpha, max atom move = 1 2.39255e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67681 | 0.67681 | 0.67681 | 0.0 | 87.94 Neigh | 0.0058148 | 0.0058148 | 0.0058148 | 0.0 | 0.76 Comm | 0.020668 | 0.020668 | 0.020668 | 0.0 | 2.69 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06554 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 121338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121338 -395.23057 -395.23057 -35.094206 -26.60112 -40.47159 -38.209908 -395.23057 0 121400 -395.23059 -395.23059 0.28645858 0.44829905 0.31806102 0.093015669 -395.23059 0 121500 -395.23059 -395.23059 0.44274782 0.04767764 0.97991004 0.30065577 -395.23059 0 121600 -395.23059 -395.23059 0.021284819 0.0074701615 0.02887215 0.027512146 -395.23059 0 121700 -395.23059 -395.23059 0.0096604872 0.0078627091 0.021735675 -0.00061692269 -395.23059 0 121800 -395.23059 -395.23059 -4.8368519e-06 7.32661e-06 -0.00014401919 0.00012218202 -395.23059 0 121900 -395.23059 -395.23059 -5.4646723e-07 -4.3193359e-07 -1.1994605e-07 -1.087522e-06 -395.23059 0 122000 -395.23059 -395.23059 9.1793868e-08 1.8576651e-07 5.5704333e-08 3.3910764e-08 -395.23059 0 122056 -395.23059 -395.23059 -3.064405e-09 1.1256854e-08 -2.4138028e-08 3.6879584e-09 -395.23059 0 Loop time of 0.809212 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.230570165 -395.230587153 -395.230587153 Force two-norm initial, final = 0.0748088 3.35578e-11 Force max component initial, final = 0.048549 2.89549e-11 Final line search alpha, max atom move = 1 2.89549e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71596 | 0.71596 | 0.71596 | 0.0 | 88.48 Neigh | 0.0030856 | 0.0030856 | 0.0030856 | 0.0 | 0.38 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 2.68 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.06762 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 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 : 122056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122056 -395.23663 -395.23663 -33.136358 -24.993925 -38.473949 -35.941201 -395.23663 0 122100 -395.23665 -395.23665 1.0700361 -0.4934914 -0.093443706 3.7970435 -395.23665 0 122200 -395.23665 -395.23665 -0.08310093 -0.048544832 -0.11762854 -0.083129421 -395.23665 0 122300 -395.23665 -395.23665 -0.0059310631 -0.024211059 -0.0070563641 0.013474234 -395.23665 0 122400 -395.23665 -395.23665 9.1533538e-06 -0.00038939072 0.00039287516 2.3975628e-05 -395.23665 0 122500 -395.23665 -395.23665 -3.6261039e-08 2.5532359e-08 9.7751142e-08 -2.3206662e-07 -395.23665 0 122597 -395.23665 -395.23665 -6.7183586e-09 -2.5527811e-08 -1.4464368e-08 1.9837104e-08 -395.23665 0 Loop time of 0.63361 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.236630847 -395.23664572 -395.23664572 Force two-norm initial, final = 0.0706471 4.61638e-11 Force max component initial, final = 0.0461505 3.062e-11 Final line search alpha, max atom move = 1 3.062e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55923 | 0.55923 | 0.55923 | 0.0 | 88.26 Neigh | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.40 Comm | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.69 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.09 Other | | 0.05405 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23970 ave 23970 max 23970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23970 Ave neighs/atom = 206.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122597 -395.24226 -395.24226 -31.288944 -23.469329 -36.512763 -33.88474 -395.24226 0 122600 -395.24226 -395.24226 -6.8557528 -15.062736 -1.9207671 -3.5837551 -395.24226 0 122700 -395.24227 -395.24227 -0.17428746 -0.5054718 0.36999186 -0.38738243 -395.24227 0 122800 -395.24227 -395.24227 -0.31406448 -0.50889074 -0.28700502 -0.14629769 -395.24227 0 122900 -395.24227 -395.24227 -0.22003184 -0.077385974 -0.12374489 -0.45896466 -395.24227 0 123000 -395.24227 -395.24227 -0.0001069067 0.0038409072 0.013663598 -0.017825225 -395.24227 0 123100 -395.24227 -395.24227 3.7773263e-05 -5.9656441e-05 0.00015996298 1.301325e-05 -395.24227 0 123200 -395.24227 -395.24227 8.5298966e-07 8.9272134e-07 8.0465392e-07 8.6159373e-07 -395.24227 0 123300 -395.24227 -395.24227 -2.6571459e-09 -1.9191639e-09 -3.121065e-09 -2.9312088e-09 -395.24227 0 123400 -395.24227 -395.24227 -2.4101933e-09 -2.0360892e-09 -2.1764273e-09 -3.0180635e-09 -395.24227 0 123491 -395.24227 -395.24227 -2.6244288e-09 -2.7712522e-09 -3.5348284e-09 -1.5672058e-09 -395.24227 0 Loop time of 1.09562 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.242258778 -395.242271914 -395.242271914 Force two-norm initial, final = 0.0667279 5.82302e-12 Force max component initial, final = 0.0437961 4.23985e-12 Final line search alpha, max atom move = 1 4.23985e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96768 | 0.96768 | 0.96768 | 0.0 | 88.32 Neigh | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.20 Comm | 0.02941 | 0.02941 | 0.02941 | 0.0 | 2.68 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.09513 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123491 -395.24745 -395.24745 -29.533597 -21.990563 -34.62553 -31.984699 -395.24745 0 123500 -395.24745 -395.24745 -1.2976557 -2.6593762 -0.49744989 -0.73614088 -395.24745 0 123600 -395.24746 -395.24746 -1.111006 -0.4100675 -1.0896813 -1.8332694 -395.24746 0 123700 -395.24746 -395.24746 -0.32148601 -0.37473157 -0.34822034 -0.24150613 -395.24746 0 123800 -395.24746 -395.24746 -0.007664532 0.0002840646 -0.0064414436 -0.016836217 -395.24746 0 123900 -395.24746 -395.24746 -0.00060098012 -0.00093668077 -0.0005551305 -0.00031112909 -395.24746 0 124000 -395.24746 -395.24746 -0.00017989531 -0.00016865214 -0.00015815197 -0.00021288183 -395.24746 0 124100 -395.24746 -395.24746 -3.6070687e-06 -5.5492841e-07 7.4208195e-07 -1.100836e-05 -395.24746 0 124200 -395.24746 -395.24746 4.0365038e-10 8.6435492e-10 6.040348e-09 -5.6937518e-09 -395.24746 0 124278 -395.24746 -395.24746 -1.9418007e-09 -4.8151794e-09 -4.4168852e-10 -5.6853419e-10 -395.24746 0 Loop time of 0.874657 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247446464 -395.247458153 -395.247458153 Force two-norm initial, final = 0.0630182 9.18733e-12 Force max component initial, final = 0.0415306 5.77521e-12 Final line search alpha, max atom move = 1 5.77521e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 88.68 Neigh | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.20 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.09 Other | | 0.07292 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23989 ave 23989 max 23989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23989 Ave neighs/atom = 206.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124278 -395.25219 -395.25219 -27.798875 -20.462554 -32.793553 -30.140519 -395.25219 0 124300 -395.2522 -395.2522 3.9765143 7.4165911 -0.13145877 4.6444106 -395.2522 0 124400 -395.2522 -395.2522 0.041553338 0.097295627 0.010456273 0.016908113 -395.2522 0 124500 -395.2522 -395.2522 0.075320245 0.093707478 0.029007642 0.10324561 -395.2522 0 124600 -395.2522 -395.2522 0.035930944 0.014225101 0.10467865 -0.011110916 -395.2522 0 124662 -395.2522 -395.2522 -0.00048158168 -0.00012904372 0.00023844385 -0.0015541452 -395.2522 0 Loop time of 0.462172 on 1 procs for 384 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252189315 -395.252199737 -395.252199737 Force two-norm initial, final = 0.0593781 9.61507e-06 Force max component initial, final = 0.0393317 1.86396e-06 Final line search alpha, max atom move = 1 1.86396e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 88.38 Neigh | 0.0026212 | 0.0026212 | 0.0026212 | 0.0 | 0.57 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 2.65 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03836 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24045 ave 24045 max 24045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24045 Ave neighs/atom = 207.284 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 : 124662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124662 -395.25648 -395.25648 -26.007074 -18.775465 -30.969544 -28.276215 -395.25648 0 124700 -395.25649 -395.25649 -0.47772667 0.056974541 -0.33984331 -1.1503113 -395.25649 0 124800 -395.25649 -395.25649 -0.23155295 0.35135249 -0.9971279 -0.048883452 -395.25649 0 124900 -395.25649 -395.25649 0.49787966 0.42956836 0.3757138 0.68835681 -395.25649 0 125000 -395.25649 -395.25649 -0.05161567 -0.18911357 -0.04360802 0.07787458 -395.25649 0 125100 -395.25649 -395.25649 5.0778002e-06 0.0010611145 3.9185298e-05 -0.0010850664 -395.25649 0 125200 -395.25649 -395.25649 -1.1214273e-05 2.8223827e-05 -2.3061507e-05 -3.8805138e-05 -395.25649 0 125258 -395.25649 -395.25649 5.910025e-06 5.9762632e-06 7.1162819e-06 4.6375298e-06 -395.25649 0 Loop time of 0.693439 on 1 procs for 596 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 = -395.256484787 -395.256494041 -395.256494041 Force two-norm initial, final = 0.0556586 1.28046e-08 Force max component initial, final = 0.0371427 8.53463e-09 Final line search alpha, max atom move = 1 8.53463e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61258 | 0.61258 | 0.61258 | 0.0 | 88.34 Neigh | 0.0039458 | 0.0039458 | 0.0039458 | 0.0 | 0.57 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 2.65 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.09 Other | | 0.05775 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24149 ave 24149 max 24149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24149 Ave neighs/atom = 208.181 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 : 125258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125258 -395.26033 -395.26033 -24.112329 -16.865842 -29.145577 -26.325569 -395.26033 0 125300 -395.26034 -395.26034 2.180799 1.5527192 0.83259817 4.1570797 -395.26034 0 125400 -395.26034 -395.26034 -0.54108587 -0.55285277 -0.58931067 -0.48109418 -395.26034 0 125500 -395.26034 -395.26034 -0.35585283 -0.3763974 -0.18977238 -0.5013887 -395.26034 0 125600 -395.26034 -395.26034 -0.37029597 -0.4563266 -0.32693164 -0.32762967 -395.26034 0 125700 -395.26034 -395.26034 0.00084339212 0.0020304136 0.0022137406 -0.0017139778 -395.26034 0 125800 -395.26034 -395.26034 0.00016153544 0.00036098831 -9.7701488e-05 0.00022131949 -395.26034 0 125900 -395.26034 -395.26034 0.00021305764 0.00014987735 0.00018791415 0.00030138143 -395.26034 0 126000 -395.26034 -395.26034 -3.8524935e-08 -2.8142508e-07 9.3683032e-08 7.2167241e-08 -395.26034 0 126100 -395.26034 -395.26034 -3.7782314e-09 -1.1179025e-08 6.2407418e-10 -7.7974379e-10 -395.26034 0 126138 -395.26034 -395.26034 -3.2565125e-09 8.717784e-10 -5.5451178e-09 -5.0961982e-09 -395.26034 0 Loop time of 0.998169 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 = -395.260331667 -395.260339813 -395.260339813 Force two-norm initial, final = 0.0517788 1.14618e-11 Force max component initial, final = 0.0349539 6.65009e-12 Final line search alpha, max atom move = 1 6.65009e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88087 | 0.88087 | 0.88087 | 0.0 | 88.25 Neigh | 0.0051348 | 0.0051348 | 0.0051348 | 0.0 | 0.51 Comm | 0.027128 | 0.027128 | 0.027128 | 0.0 | 2.72 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.08395 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24145 ave 24145 max 24145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24145 Ave neighs/atom = 208.147 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126138 -395.26373 -395.26373 -22.087988 -14.694642 -27.329008 -24.240312 -395.26373 0 126200 -395.26374 -395.26374 0.26194291 0.023269509 -0.23883834 1.0013976 -395.26374 0 126300 -395.26374 -395.26374 0.13619328 0.10448204 0.19721628 0.10688153 -395.26374 0 126400 -395.26374 -395.26374 0.0028216611 0.001101256 0.0027672225 0.0045965048 -395.26374 0 126500 -395.26374 -395.26374 -0.0038600179 -0.0045147381 -0.003310383 -0.0037549327 -395.26374 0 126600 -395.26374 -395.26374 -2.4406825e-08 4.3529445e-08 -8.1068327e-09 -1.0864309e-07 -395.26374 0 126686 -395.26374 -395.26374 -1.7332232e-09 -2.6055487e-09 -4.5579561e-09 1.9638351e-09 -395.26374 0 Loop time of 0.62065 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263729643 -395.263736702 -395.263736702 Force two-norm initial, final = 0.047703 8.77613e-12 Force max component initial, final = 0.0327742 5.46605e-12 Final line search alpha, max atom move = 1 5.46605e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54891 | 0.54891 | 0.54891 | 0.0 | 88.44 Neigh | 0.0022917 | 0.0022917 | 0.0022917 | 0.0 | 0.37 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.05212 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24161 ave 24161 max 24161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24161 Ave neighs/atom = 208.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126686 -395.26668 -395.26668 -19.882594 -12.195334 -25.491931 -21.960516 -395.26668 0 126700 -395.26668 -395.26668 -0.011622073 2.2850425 -6.8228105 4.5029018 -395.26668 0 126800 -395.26668 -395.26668 0.05497577 0.059223288 0.096204604 0.0094994163 -395.26668 0 126900 -395.26668 -395.26668 -0.043339799 -0.030982461 -0.034981892 -0.064055044 -395.26668 0 127000 -395.26668 -395.26668 -0.0011504346 -0.0020922621 -0.0086777761 0.0073187342 -395.26668 0 127100 -395.26668 -395.26668 0.00010978737 5.152376e-05 0.00080795165 -0.00053011329 -395.26668 0 127200 -395.26668 -395.26668 1.1285915e-05 1.2039563e-05 1.1349098e-05 1.0469083e-05 -395.26668 0 127300 -395.26668 -395.26668 -2.2431788e-08 -4.5245395e-08 -2.7685122e-08 5.6351539e-09 -395.26668 0 127385 -395.26668 -395.26668 -2.1669767e-09 -8.8686108e-09 2.4876926e-09 -1.2001188e-10 -395.26668 0 Loop time of 0.812737 on 1 procs for 699 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 = -395.26667881 -395.266684786 -395.266684786 Force two-norm initial, final = 0.0433628 1.62397e-11 Force max component initial, final = 0.0305702 1.0635e-11 Final line search alpha, max atom move = 1 1.0635e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71227 | 0.71227 | 0.71227 | 0.0 | 87.64 Neigh | 0.0049639 | 0.0049639 | 0.0049639 | 0.0 | 0.61 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.69 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.07278 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24161 ave 24161 max 24161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24161 Ave neighs/atom = 208.284 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 : 127385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127385 -395.26918 -395.26918 -17.451291 -9.3140635 -23.609162 -19.430649 -395.26918 0 127400 -395.26918 -395.26918 0.63904091 0.63486703 0.68470023 0.59755546 -395.26918 0 127500 -395.26918 -395.26918 -0.0012921309 -0.0060131559 -0.0009352858 0.003072049 -395.26918 0 127600 -395.26918 -395.26918 -0.0002007741 -0.0052569607 0.0010377951 0.0036168434 -395.26918 0 127700 -395.26918 -395.26918 -1.1330339e-05 -4.4259709e-06 1.6943116e-05 -4.6508161e-05 -395.26918 0 127800 -395.26918 -395.26918 1.5491325e-07 1.55549e-07 1.649677e-07 1.4422306e-07 -395.26918 0 127900 -395.26918 -395.26918 1.2738402e-09 1.5623923e-09 1.2163915e-09 1.0427369e-09 -395.26918 0 127976 -395.26918 -395.26918 -1.7273479e-09 -2.8109598e-10 -4.2095378e-09 -6.9140981e-10 -395.26918 0 Loop time of 0.76522 on 1 procs for 591 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269179129 -395.269184026 -395.269184026 Force two-norm initial, final = 0.0387327 5.15966e-12 Force max component initial, final = 0.0283115 5.04795e-12 Final line search alpha, max atom move = 1 5.04795e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67127 | 0.67127 | 0.67127 | 0.0 | 87.72 Neigh | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.55 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 2.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.06809 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24162 ave 24162 max 24162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24162 Ave neighs/atom = 208.293 Neighbor list builds = 6 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 : 127976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127976 -395.27123 -395.27123 -14.765434 -6.0288272 -21.681794 -16.585682 -395.27123 0 128000 -395.27123 -395.27123 -2.0726128 -0.94428572 -1.9068002 -3.3667524 -395.27123 0 128100 -395.27123 -395.27123 -0.45765232 0.083023807 -1.3282531 -0.12772765 -395.27123 0 128200 -395.27123 -395.27123 -0.30308183 -0.45201297 -0.4108963 -0.046336238 -395.27123 0 128300 -395.27123 -395.27123 -0.1058473 -0.017470818 -0.30025174 0.00018065426 -395.27123 0 128400 -395.27123 -395.27123 0.0015614162 0.0025911753 -0.013957279 0.016050352 -395.27123 0 128500 -395.27123 -395.27123 7.4579139e-05 9.5742081e-05 4.173553e-05 8.6259806e-05 -395.27123 0 128600 -395.27123 -395.27123 1.5345835e-06 -1.3127354e-06 1.2774002e-06 4.6390857e-06 -395.27123 0 128700 -395.27123 -395.27123 1.254733e-08 1.9101807e-08 -2.0064318e-08 3.86045e-08 -395.27123 0 128800 -395.27123 -395.27123 -5.9919699e-09 -1.4493257e-08 2.9751311e-10 -3.7801658e-09 -395.27123 0 128860 -395.27123 -395.27123 -1.585527e-09 -1.9618994e-09 -2.5938491e-09 -2.0083267e-10 -395.27123 0 Loop time of 1.05986 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271230049 -395.271233893 -395.271233893 Force two-norm initial, final = 0.0338769 5.60458e-12 Force max component initial, final = 0.0259997 3.1104e-12 Final line search alpha, max atom move = 1 3.1104e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93534 | 0.93534 | 0.93534 | 0.0 | 88.25 Neigh | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.24 Comm | 0.028644 | 0.028644 | 0.028644 | 0.0 | 2.70 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.09 Other | | 0.09214 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24162 ave 24162 max 24162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24162 Ave neighs/atom = 208.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128860 -395.27283 -395.27283 -11.822913 -2.3452293 -19.722242 -13.401269 -395.27283 0 128900 -395.27283 -395.27283 0.18588273 -0.54740444 -0.24747196 1.3525246 -395.27283 0 129000 -395.27283 -395.27283 0.02050887 -0.094613982 -0.33801134 0.49415193 -395.27283 0 129100 -395.27283 -395.27283 0.37239019 0.41680993 0.40237068 0.29798995 -395.27283 0 129200 -395.27283 -395.27283 0.13325952 0.25814819 0.17958139 -0.037951017 -395.27283 0 129300 -395.27283 -395.27283 0.0055253168 0.0019948278 0.013468653 0.00111247 -395.27283 0 129400 -395.27283 -395.27283 1.6856556e-06 3.0978203e-05 -1.1173282e-05 -1.4747954e-05 -395.27283 0 129500 -395.27283 -395.27283 9.5258429e-07 1.5662645e-06 -3.0922039e-07 1.6007087e-06 -395.27283 0 129600 -395.27283 -395.27283 -2.1797889e-08 -1.3654518e-07 2.7144091e-08 4.4007422e-08 -395.27283 0 129700 -395.27283 -395.27283 -6.4958303e-10 -1.1323959e-09 -2.3842775e-09 1.5679243e-09 -395.27283 0 129800 -395.27283 -395.27283 -2.4042319e-10 -1.4743533e-10 8.4461834e-11 -6.5829608e-10 -395.27283 0 129809 -395.27283 -395.27283 -7.8130694e-10 -1.3374404e-09 -5.6012765e-10 -4.4635276e-10 -395.27283 0 Loop time of 1.08729 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272830278 -395.272833151 -395.272833151 Force two-norm initial, final = 0.0290282 2.13321e-12 Force max component initial, final = 0.0236494 1.60371e-12 Final line search alpha, max atom move = 1 1.60371e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9627 | 0.9627 | 0.9627 | 0.0 | 88.54 Neigh | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.12 Comm | 0.029393 | 0.029393 | 0.029393 | 0.0 | 2.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.09 Other | | 0.09268 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129809 -395.27398 -395.27398 -8.6367419 1.7137468 -17.74659 -9.8773828 -395.27398 0 129900 -395.27398 -395.27398 0.060436605 -0.13656409 0.65990483 -0.34203092 -395.27398 0 130000 -395.27398 -395.27398 0.30647058 0.3111987 0.21073943 0.3974736 -395.27398 0 130100 -395.27398 -395.27398 -0.011062482 -0.055989543 0.0019119245 0.020890173 -395.27398 0 130200 -395.27398 -395.27398 -5.9514618e-06 0.00016038593 -0.00021908306 4.0842744e-05 -395.27398 0 130300 -395.27398 -395.27398 8.2863086e-06 1.7907762e-05 1.1201803e-06 5.8309831e-06 -395.27398 0 130400 -395.27398 -395.27398 -4.5648327e-08 5.9410566e-08 -1.4757e-07 -4.8785543e-08 -395.27398 0 130414 -395.27398 -395.27398 -1.191108e-09 -7.9789613e-09 2.015613e-09 2.3900243e-09 -395.27398 0 Loop time of 0.686752 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273977744 -395.273979804 -395.273979804 Force two-norm initial, final = 0.0246759 1.37215e-11 Force max component initial, final = 0.02128 9.56734e-12 Final line search alpha, max atom move = 1 9.56734e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6095 | 0.6095 | 0.6095 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018305 | 0.018305 | 0.018305 | 0.0 | 2.67 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.09 Other | | 0.05819 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130414 -395.27467 -395.27467 -5.2274113 6.1137378 -15.769921 -6.026051 -395.27467 0 130500 -395.27467 -395.27467 -0.3014624 -0.52494856 -1.1362411 0.75680241 -395.27467 0 130600 -395.27467 -395.27467 -0.0090561046 -0.010171954 -0.0033414891 -0.01365487 -395.27467 0 130700 -395.27467 -395.27467 -0.0036702707 -0.0025898001 -0.005375361 -0.003045651 -395.27467 0 130800 -395.27467 -395.27467 -1.2651731e-06 -2.6828371e-05 -3.122877e-05 5.4261621e-05 -395.27467 0 130819 -395.27467 -395.27467 -4.1276702e-06 -4.5114362e-06 -4.9954422e-06 -2.8761321e-06 -395.27467 0 Loop time of 0.457579 on 1 procs for 405 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274669616 -395.274671113 -395.274671113 Force two-norm initial, final = 0.0217033 5.47376e-08 Force max component initial, final = 0.0189095 9.72303e-09 Final line search alpha, max atom move = 1 9.72303e-09 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40536 | 0.40536 | 0.40536 | 0.0 | 88.59 Neigh | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.19 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.69 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.09 Other | | 0.03852 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24166 ave 24166 max 24166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24166 Ave neighs/atom = 208.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130819 -395.2749 -395.2749 -1.6234566 10.807845 -13.806483 -1.8717314 -395.2749 0 130900 -395.2749 -395.2749 -0.016869269 -0.034343416 0.0055743101 -0.021838701 -395.2749 0 131000 -395.2749 -395.2749 -0.050233179 -0.085348048 -0.0011394561 -0.064212034 -395.2749 0 131100 -395.2749 -395.2749 -0.014328297 -0.011429109 -0.027856732 -0.0036990507 -395.2749 0 131200 -395.2749 -395.2749 -0.0020808657 0.0038221888 -0.020118074 0.010053288 -395.2749 0 131300 -395.2749 -395.2749 6.4196047e-05 -0.00028652424 0.00017558869 0.0003035237 -395.2749 0 131400 -395.2749 -395.2749 5.8266622e-06 5.6584189e-06 6.6324876e-06 5.1890803e-06 -395.2749 0 131500 -395.2749 -395.2749 1.5949468e-07 2.1935855e-07 1.546722e-07 1.0445329e-07 -395.2749 0 131576 -395.2749 -395.2749 -2.5084505e-09 -2.5799591e-09 -8.9091186e-09 3.9637264e-09 -395.2749 0 Loop time of 0.88195 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 = -395.274902344 -395.274903627 -395.274903627 Force two-norm initial, final = 0.0212781 1.37025e-11 Force max component initial, final = 0.0165551 1.06829e-11 Final line search alpha, max atom move = 1 1.06829e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78157 | 0.78157 | 0.78157 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023548 | 0.023548 | 0.023548 | 0.0 | 2.67 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.09 Other | | 0.07589 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24161 ave 24161 max 24161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24161 Ave neighs/atom = 208.284 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:46 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 0 0) to (4.95442 2.86044 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6059 5.72088 7.00661 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -394.8678 -394.8678 1402.1096 45.12744 45.12744 4116.0738 -394.8678 0 100 -395.20885 -395.20885 -118.05703 9.6980694 9.4608352 -373.33001 -395.20885 0 200 -395.21741 -395.21741 60.876192 69.979476 88.630105 24.018995 -395.21741 0 300 -395.2193 -395.2193 -31.732548 -10.150666 -46.698155 -38.348823 -395.2193 0 400 -395.21954 -395.21954 7.8460923 2.4553235 11.113939 9.9690145 -395.21954 0 500 -395.21974 -395.21974 -2.0964457 -3.2092416 -5.5395132 2.4594178 -395.21974 0 600 -395.21974 -395.21974 0.0031140221 0.0029920435 0.0020816367 0.0042683861 -395.21974 0 700 -395.33242 -395.33242 -96.002124 -1275.1931 -407.64459 1394.8314 -395.33242 0 800 -395.5175 -395.5175 16.008814 272.56748 -164.92487 -59.616175 -395.5175 0 900 -395.55641 -395.55641 319.77613 528.51606 -136.45025 567.26259 -395.55641 0 1000 -395.57437 -395.57437 39.592734 34.077144 68.256985 16.444072 -395.57437 0 1100 -395.59644 -395.59644 -10.16797 120.14726 15.71109 -166.36226 -395.59644 0 1200 -395.60194 -395.60194 -571.58818 -984.59671 -297.00826 -433.15956 -395.60194 0 1300 -395.61199 -395.61199 -12.54876 -5.0751865 -19.694315 -12.876778 -395.61199 0 1400 -395.6126 -395.6126 -85.831289 -57.947867 -91.41868 -108.12732 -395.6126 0 1500 -395.61276 -395.61276 -0.75030274 15.281818 -19.618275 2.0855489 -395.61276 0 1600 -395.61287 -395.61287 -3.9116408 -6.8938949 -6.1643777 1.3233503 -395.61287 0 1700 -395.61291 -395.61291 -0.67275224 -0.86932984 -1.0016845 -0.14724239 -395.61291 0 1800 -395.61295 -395.61295 -0.21896393 -3.9736546 3.2954877 0.021275117 -395.61295 0 1900 -395.61301 -395.61301 0.64027993 3.7628537 1.2451263 -3.0871402 -395.61301 0 2000 -395.61301 -395.61301 -0.045025196 0.026286065 -0.081166243 -0.08019541 -395.61301 0 2100 -395.61301 -395.61301 -0.012558677 -0.031372547 -0.00034376848 -0.0059597157 -395.61301 0 2200 -395.61301 -395.61301 0.0023581993 0.0023941772 0.0038778283 0.00080259232 -395.61301 0 2300 -395.61301 -395.61301 -0.00013937354 3.5842455e-05 -1.2070104e-05 -0.00044189296 -395.61301 0 2400 -395.61301 -395.61301 -0.00014749756 -0.00018173371 -0.00022528872 -3.5470246e-05 -395.61301 0 2500 -395.61301 -395.61301 -0.0003373254 -0.00032717732 -0.00040918291 -0.00027561597 -395.61301 0 2600 -395.61301 -395.61301 -3.1310308e-08 -5.9690886e-06 -7.4191799e-06 1.3294338e-05 -395.61301 0 2700 -395.61301 -395.61301 1.5611029e-07 2.8433075e-07 3.3420921e-09 1.8065803e-07 -395.61301 0 2800 -395.61301 -395.61301 -7.2762566e-09 2.0538293e-08 -1.1230126e-08 -3.1136937e-08 -395.61301 0 2900 -395.61301 -395.61301 1.2870489e-09 4.795897e-09 7.8438193e-10 -1.7191322e-09 -395.61301 0 3000 -395.61301 -395.61301 1.0059385e-09 3.4804329e-10 3.0772645e-09 -4.0749217e-10 -395.61301 0 3062 -395.61301 -395.61301 1.7104992e-09 2.7182843e-09 2.1983352e-09 2.1487825e-10 -395.61301 0 Loop time of 4.35678 on 1 procs for 3062 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867796377 -395.613009521 -395.613009521 Force two-norm initial, final = 5.35777 4.2919e-12 Force max component initial, final = 4.93189 3.25489e-12 Final line search alpha, max atom move = 1 3.25489e-12 Iterations, force evaluations = 3062 6117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3118 | 3.3118 | 3.3118 | 0.0 | 76.02 Neigh | 0.58222 | 0.58222 | 0.58222 | 0.0 | 13.36 Comm | 0.13754 | 0.13754 | 0.13754 | 0.0 | 3.16 Output | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3245 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 1070 Dangerous builds = 698 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 : 3062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3062 -395.49628 -395.49628 47.616217 -611.2528 389.56913 364.53232 -395.49628 0 3100 -395.49909 -395.49909 -8.6034766 -4.4088674 -7.5305003 -13.871062 -395.49909 0 3200 -395.49959 -395.49959 -41.575318 -52.11585 -34.238839 -38.371264 -395.49959 0 3300 -395.49966 -395.49966 8.2599949 8.5448921 8.482515 7.7525775 -395.49966 0 3400 -395.4997 -395.4997 -0.26540657 2.9904782 -3.5533 -0.23339788 -395.4997 0 3500 -395.49973 -395.49973 -2.819696 -3.2451142 -2.1470143 -3.0669595 -395.49973 0 3600 -395.49973 -395.49973 -0.26535985 -0.14230575 -0.18703918 -0.46673463 -395.49973 0 3700 -395.49973 -395.49973 -1.2208253 -1.2023668 -0.94685496 -1.5132543 -395.49973 0 3800 -395.49973 -395.49973 -0.071406494 -0.73885326 -0.14221916 0.66685294 -395.49973 0 3900 -395.49973 -395.49973 0.13043725 -0.03107581 0.16106245 0.2613251 -395.49973 0 4000 -395.49973 -395.49973 0.11842263 0.28261555 0.17796289 -0.10531055 -395.49973 0 4100 -395.49973 -395.49973 0.11447709 0.063637499 0.16447411 0.11531967 -395.49973 0 4200 -395.49973 -395.49973 0.011156681 -0.011660534 0.0042704794 0.040860097 -395.49973 0 4300 -395.49973 -395.49973 0.0095506478 0.011104462 0.013170756 0.0043767261 -395.49973 0 4400 -395.49973 -395.49973 0.00084748044 -0.00021475399 0.0061724225 -0.0034152272 -395.49973 0 4500 -395.49973 -395.49973 0.0013346281 0.001855685 0.0010662639 0.0010819355 -395.49973 0 4600 -395.49973 -395.49973 -1.0991919e-06 -9.7793071e-06 8.687379e-06 -2.2056475e-06 -395.49973 0 4700 -395.49973 -395.49973 -4.4618872e-06 -6.3789217e-06 -5.2137233e-06 -1.7930167e-06 -395.49973 0 4800 -395.49973 -395.49973 -6.7765052e-08 -1.7568717e-07 -1.8819137e-07 1.6058339e-07 -395.49973 0 4900 -395.49973 -395.49973 2.2202417e-08 -5.1658256e-08 9.3888587e-09 1.0887665e-07 -395.49973 0 5000 -395.49973 -395.49973 3.6770018e-09 7.4691664e-09 9.2035891e-11 3.4698031e-09 -395.49973 0 5100 -395.49973 -395.49973 8.2379653e-09 9.8861336e-09 7.3687074e-09 7.4590549e-09 -395.49973 0 5200 -395.49973 -395.49973 8.1411258e-10 -3.2350802e-09 1.8023646e-10 5.4971815e-09 -395.49973 0 5300 -395.49973 -395.49973 9.5428666e-09 5.0536062e-09 9.7484525e-09 1.3826541e-08 -395.49973 0 5400 -395.49973 -395.49973 -3.7020762e-09 -4.8171054e-09 -7.3599102e-10 -5.5531321e-09 -395.49973 0 5448 -395.49973 -395.49973 -8.4717411e-10 1.2391911e-09 -1.6011249e-09 -2.1795886e-09 -395.49973 0 Loop time of 2.60414 on 1 procs for 2386 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496279519 -395.499729899 -395.499729899 Force two-norm initial, final = 0.976185 3.87561e-12 Force max component initial, final = 0.732689 2.61141e-12 Final line search alpha, max atom move = 1 2.61141e-12 Iterations, force evaluations = 2386 4772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2394 | 2.2394 | 2.2394 | 0.0 | 85.99 Neigh | 0.066111 | 0.066111 | 0.066111 | 0.0 | 2.54 Comm | 0.089387 | 0.089387 | 0.089387 | 0.0 | 3.43 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2087 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5448 -395.06537 -395.06537 1318.161 357.62034 1384.8849 2211.9777 -395.06537 0 5500 -395.10981 -395.10981 11.05047 -1.7330616 5.5857991 29.298672 -395.10981 0 5600 -395.11318 -395.11318 -2.5107078 14.703304 -17.111973 -5.1234543 -395.11318 0 5700 -395.11321 -395.11321 2.2401017 1.7325101 1.0978467 3.8899482 -395.11321 0 5800 -395.11322 -395.11322 0.078303853 2.8068071 -3.2694772 0.69758161 -395.11322 0 5900 -395.11322 -395.11322 1.1995856 1.7220349 0.71604608 1.1606758 -395.11322 0 6000 -395.11322 -395.11322 0.01080838 0.032752911 -0.0093992234 0.0090714522 -395.11322 0 6100 -395.11322 -395.11322 0.00049446432 0.00035594609 0.0042513139 -0.003123867 -395.11322 0 6200 -395.11322 -395.11322 -0.00017969838 -9.8372492e-06 -6.8115633e-05 -0.00046114226 -395.11322 0 6300 -395.11322 -395.11322 -5.5802785e-06 -6.131829e-06 -4.7803614e-06 -5.828645e-06 -395.11322 0 6400 -395.11322 -395.11322 4.9525898e-08 4.2855164e-08 4.2855778e-08 6.2866751e-08 -395.11322 0 6500 -395.11322 -395.11322 3.8427085e-10 -4.6978342e-10 1.2435796e-09 3.7901638e-10 -395.11322 0 6522 -395.11322 -395.11322 -1.2981838e-09 -1.0722351e-09 -1.4971252e-09 -1.3251912e-09 -395.11322 0 Loop time of 1.27151 on 1 procs for 1074 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 = -395.065367587 -395.113224891 -395.113224891 Force two-norm initial, final = 3.20591 3.18464e-12 Force max component initial, final = 2.65165 1.79771e-12 Final line search alpha, max atom move = 1 1.79771e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 82.17 Neigh | 0.088472 | 0.088472 | 0.088472 | 0.0 | 6.96 Comm | 0.03756 | 0.03756 | 0.03756 | 0.0 | 2.95 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.09 Other | | 0.09937 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4740 ave 4740 max 4740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23994 ave 23994 max 23994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23994 Ave neighs/atom = 206.845 Neighbor list builds = 179 Dangerous builds = 124 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6522 -395.11295 -395.11295 -3.119866 -3.9756713 -7.500836 2.1169092 -395.11295 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6522 -395.11295 -395.11295 -3.119866 -3.9756713 -7.500836 2.1169092 -395.11295 0 6600 -395.11295 -395.11295 -0.03272843 0.089902628 -0.1223649 -0.065723015 -395.11295 0 6700 -395.11295 -395.11295 -0.0015397657 -0.0014552404 0.0026255889 -0.0057896454 -395.11295 0 6800 -395.11295 -395.11295 -0.00054805185 -0.00071591335 -0.000179649 -0.00074859319 -395.11295 0 6900 -395.11295 -395.11295 -1.7021022e-05 -3.9681774e-05 5.9460507e-05 -7.0841799e-05 -395.11295 0 7000 -395.11295 -395.11295 -7.2009092e-08 -4.206157e-07 -7.9168779e-08 2.837572e-07 -395.11295 0 7096 -395.11295 -395.11295 6.8722635e-09 -4.8527838e-09 2.6728996e-08 -1.259422e-09 -395.11295 0 Loop time of 0.608196 on 1 procs for 574 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112951569 -395.112951928 -395.112951928 Force two-norm initial, final = 0.0106604 3.2858e-11 Force max component initial, final = 0.00901138 3.21119e-11 Final line search alpha, max atom move = 1 3.21119e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54063 | 0.54063 | 0.54063 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 2.64 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.09 Other | | 0.05086 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7096 -395.1128 -395.1128 -3.5771709 -4.2040868 -8.1032782 1.5758524 -395.1128 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7096 -395.1128 -395.1128 -3.5771709 -4.2040868 -8.1032782 1.5758524 -395.1128 0 7100 -395.1128 -395.1128 -5.3822155 -7.5820439 -1.0689942 -7.4956084 -395.1128 0 7200 -395.1128 -395.1128 0.01726963 0.011208391 0.021696495 0.018904005 -395.1128 0 7300 -395.1128 -395.1128 0.00020852094 0.00021878361 0.00020626305 0.00020051617 -395.1128 0 7400 -395.1128 -395.1128 2.9744662e-06 3.7670905e-06 3.1884372e-06 1.967871e-06 -395.1128 0 7500 -395.1128 -395.1128 7.2060945e-08 5.5686989e-09 -1.7107241e-07 3.8168654e-07 -395.1128 0 7600 -395.1128 -395.1128 3.5804408e-09 1.6207033e-08 9.8593579e-09 -1.5325068e-08 -395.1128 0 7675 -395.1128 -395.1128 -1.5095839e-09 -2.5196609e-09 -9.2453811e-10 -1.0845527e-09 -395.1128 0 Loop time of 0.604085 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112802905 -395.112803326 -395.112803326 Force two-norm initial, final = 0.0112964 4.43681e-12 Force max component initial, final = 0.00973509 3.02706e-12 Final line search alpha, max atom move = 1 3.02706e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53628 | 0.53628 | 0.53628 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 2.73 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.09 Other | | 0.05068 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7675 -395.11278 -395.11278 -4.0401628 -4.4443352 -8.7017163 1.025563 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7675 -395.11278 -395.11278 -4.0401628 -4.4443352 -8.7017163 1.025563 -395.11278 0 7700 -395.11278 -395.11278 -0.023441749 -0.039255789 -0.038435873 0.0073664167 -395.11278 0 7800 -395.11278 -395.11278 0.080120141 0.091936412 0.09540189 0.053022121 -395.11278 0 7900 -395.11278 -395.11278 -0.032789942 -0.045903657 0.00092225484 -0.053388422 -395.11278 0 8000 -395.11278 -395.11278 0.0036690914 0.036029959 -0.019906588 -0.0051160964 -395.11278 0 8063 -395.11278 -395.11278 0.00148891 0.0011694999 0.0013993321 0.0018978982 -395.11278 0 Loop time of 0.42262 on 1 procs for 388 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 = -395.112777192 -395.112777689 -395.112777689 Force two-norm initial, final = 0.011988 6.28772e-06 Force max component initial, final = 0.010454 2.28005e-06 Final line search alpha, max atom move = 1 2.28005e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37561 | 0.37561 | 0.37561 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 2.65 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.09 Other | | 0.03537 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8063 -395.11287 -395.11287 -4.5077075 -4.696105 -9.2942971 0.46727953 -395.11287 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8063 -395.11287 -395.11287 -4.5077075 -4.696105 -9.2942971 0.46727953 -395.11287 0 8100 -395.11287 -395.11287 0.010018155 -0.0097178049 0.17787547 -0.1381032 -395.11287 0 8200 -395.11287 -395.11287 0.028325086 0.032933605 0.049603495 0.0024381566 -395.11287 0 8300 -395.11287 -395.11287 -0.010032838 -0.015236084 -0.010828822 -0.0040336094 -395.11287 0 8400 -395.11287 -395.11287 0.0032121112 0.0095819276 0.0040341108 -0.0039797049 -395.11287 0 8406 -395.11287 -395.11287 0.0042738825 0.0068643269 0.0047089008 0.0012484198 -395.11287 0 Loop time of 0.376705 on 1 procs for 343 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112872903 -395.112873486 -395.112873486 Force two-norm initial, final = 0.012726 1.03197e-05 Force max component initial, final = 0.0111658 8.2465e-06 Final line search alpha, max atom move = 1 8.2465e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33437 | 0.33437 | 0.33437 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.70 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.09 Other | | 0.03176 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24036 ave 24036 max 24036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24036 Ave neighs/atom = 207.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8406 -395.11281 -395.11281 2.313988 2.3792396 4.7237401 -0.16101581 -395.11281 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8406 -395.11281 -395.11281 2.313988 2.3792396 4.7237401 -0.16101581 -395.11281 0 8500 -395.11281 -395.11281 -0.004361961 0.052527222 -0.051477311 -0.014135794 -395.11281 0 8600 -395.11281 -395.11281 -1.8004666e-06 -1.7206876e-05 5.3044912e-05 -4.1239436e-05 -395.11281 0 8700 -395.11281 -395.11281 8.264222e-08 7.4721068e-07 1.7987806e-07 -6.7916208e-07 -395.11281 0 8800 -395.11281 -395.11281 -1.5405341e-07 -1.1551891e-07 -1.9358434e-07 -1.5305697e-07 -395.11281 0 8821 -395.11281 -395.11281 -4.2601345e-09 5.1297048e-09 -4.0795566e-09 -1.3830552e-08 -395.11281 0 Loop time of 0.455215 on 1 procs for 415 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112810356 -395.112810508 -395.112810508 Force two-norm initial, final = 0.00646057 4.05373e-11 Force max component initial, final = 0.00567487 1.66155e-11 Final line search alpha, max atom move = 1 1.66155e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40432 | 0.40432 | 0.40432 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 2.65 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.03832 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -395.11278 -395.11278 2.1918815 2.3080834 4.5713215 -0.30376042 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -395.11278 -395.11278 2.1918815 2.3080834 4.5713215 -0.30376042 -395.11278 0 8900 -395.11278 -395.11278 0.03507435 0.053382286 0.02794677 0.023893994 -395.11278 0 8967 -395.11278 -395.11278 -0.00093914107 0.001925111 -0.00094523697 -0.0037972973 -395.11278 0 Loop time of 0.153182 on 1 procs for 146 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 = -395.112777548 -395.112777688 -395.112777688 Force two-norm initial, final = 0.00626209 5.25508e-06 Force max component initial, final = 0.00549179 4.56194e-06 Final line search alpha, max atom move = 1 4.56194e-06 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1361 | 0.1361 | 0.1361 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041595 | 0.0041595 | 0.0041595 | 0.0 | 2.72 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.10 Other | | 0.01275 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8967 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -395.11278 -395.11278 2.0738843 2.2473467 4.4220573 -0.44775101 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8967 -395.11278 -395.11278 2.0738843 2.2473467 4.4220573 -0.44775101 -395.11278 0 9000 -395.11278 -395.11278 0.03565143 -0.075650839 0.13489214 0.047712989 -395.11278 0 9100 -395.11278 -395.11278 0.003113567 -0.002335476 0.0025674937 0.0091086833 -395.11278 0 9200 -395.11278 -395.11278 -5.4825235e-05 -5.8365329e-05 -6.1556178e-05 -4.4554199e-05 -395.11278 0 9300 -395.11278 -395.11278 -1.4530711e-08 1.3618562e-07 2.3704355e-07 -4.168213e-07 -395.11278 0 9400 -395.11278 -395.11278 1.0511399e-08 -2.5759624e-08 7.2917348e-08 -1.5623526e-08 -395.11278 0 9500 -395.11278 -395.11278 -6.7109425e-10 -1.0322457e-09 2.598077e-09 -3.579114e-09 -395.11278 0 9559 -395.11278 -395.11278 -4.1723294e-09 -1.8863988e-09 -2.037523e-10 -1.0426837e-08 -395.11278 0 Loop time of 0.608769 on 1 procs for 592 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 = -395.112775101 -395.11277523 -395.11277523 Force two-norm initial, final = 0.00607803 1.27806e-11 Force max component initial, final = 0.00531249 1.25265e-11 Final line search alpha, max atom move = 1 1.25265e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54177 | 0.54177 | 0.54177 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016465 | 0.016465 | 0.016465 | 0.0 | 2.70 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04985 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9559 -395.1128 -395.1128 1.9585121 2.184339 4.2741046 -0.58290721 -395.1128 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9559 -395.1128 -395.1128 1.9585121 2.184339 4.2741046 -0.58290721 -395.1128 0 9600 -395.1128 -395.1128 0.0097133804 0.01169749 0.012830942 0.0046117091 -395.1128 0 9700 -395.1128 -395.1128 -0.00017891655 -0.00032255361 0.00022515667 -0.00043935272 -395.1128 0 9800 -395.1128 -395.1128 4.2138153e-06 3.0110965e-07 5.770641e-06 6.5696953e-06 -395.1128 0 9803 -395.1128 -395.1128 1.4487762e-06 1.4013628e-06 1.1364376e-06 1.8085281e-06 -395.1128 0 Loop time of 0.264638 on 1 procs for 244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112803208 -395.112803327 -395.112803327 Force two-norm initial, final = 0.00589894 4.25391e-09 Force max component initial, final = 0.00513476 2.17272e-09 Final line search alpha, max atom move = 1 2.17272e-09 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23441 | 0.23441 | 0.23441 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072014 | 0.0072014 | 0.0072014 | 0.0 | 2.72 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.10 Other | | 0.02271 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9803 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9803 -395.11279 -395.11279 -0.96557459 -1.0863531 -2.1189499 0.30857916 -395.11279 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9803 -395.11279 -395.11279 -0.96557459 -1.0863531 -2.1189499 0.30857916 -395.11279 0 9900 -395.11279 -395.11279 -0.0029726671 -0.0017567207 -0.016429301 0.0092680205 -395.11279 0 10000 -395.11279 -395.11279 8.6612828e-05 0.00019574348 1.6176003e-05 4.7919e-05 -395.11279 0 10093 -395.11279 -395.11279 1.6293422e-06 1.987855e-05 5.1584417e-06 -2.0148965e-05 -395.11279 0 Loop time of 0.282474 on 1 procs for 290 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 = -395.112785418 -395.112785447 -395.112785447 Force two-norm initial, final = 0.00292914 3.47676e-08 Force max component initial, final = 0.00254564 2.42063e-08 Final line search alpha, max atom move = 1 2.42063e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25206 | 0.25206 | 0.25206 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074773 | 0.0074773 | 0.0074773 | 0.0 | 2.65 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.09 Other | | 0.02264 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10093 -395.11278 -395.11278 -0.99457941 -1.101473 -2.1562613 0.27399608 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10093 -395.11278 -395.11278 -0.99457941 -1.101473 -2.1562613 0.27399608 -395.11278 0 10100 -395.11278 -395.11278 0.014853636 -0.018487573 0.0036216654 0.059426815 -395.11278 0 10200 -395.11278 -395.11278 0.013271014 0.02019471 -0.00012225546 0.019740587 -395.11278 0 10300 -395.11278 -395.11278 -0.00011312429 -0.00020535298 0.00014744775 -0.00028146763 -395.11278 0 10400 -395.11278 -395.11278 0.00015528309 0.00017659833 0.00020057825 8.8672675e-05 -395.11278 0 10500 -395.11278 -395.11278 -3.1525531e-07 -4.2103078e-07 -2.0161775e-07 -3.2311739e-07 -395.11278 0 10600 -395.11278 -395.11278 -2.6944463e-09 -5.4960337e-09 -2.2688686e-09 -3.1843646e-10 -395.11278 0 10700 -395.11278 -395.11278 -4.5680131e-09 -2.7392433e-09 -7.9287971e-09 -3.0359989e-09 -395.11278 0 10800 -395.11278 -395.11278 1.8285682e-09 2.0061054e-09 1.7893846e-09 1.6902147e-09 -395.11278 0 10900 -395.11278 -395.11278 4.5469349e-10 2.0083059e-10 7.5304706e-10 4.1020281e-10 -395.11278 0 10910 -395.11278 -395.11278 -8.7900273e-10 -7.5629322e-10 -8.5127243e-10 -1.0294425e-09 -395.11278 0 Loop time of 0.882979 on 1 procs for 817 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112775199 -395.11277523 -395.11277523 Force two-norm initial, final = 0.00297309 2.0394e-12 Force max component initial, final = 0.00259046 1.23674e-12 Final line search alpha, max atom move = 1 1.23674e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78363 | 0.78363 | 0.78363 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 2.67 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07476 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10910 -395.11277 -395.11277 -1.0236811 -1.1168296 -2.1935144 0.23930063 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10910 -395.11277 -395.11277 -1.0236811 -1.1168296 -2.1935144 0.23930063 -395.11277 0 11000 -395.11277 -395.11277 0.00018426974 -3.0748151e-05 -0.00058291683 0.0011664742 -395.11277 0 11100 -395.11277 -395.11277 -0.0002026746 -0.00058520007 1.3583181e-05 -3.6406911e-05 -395.11277 0 11200 -395.11277 -395.11277 -2.1902058e-07 -4.126674e-08 -1.567307e-07 -4.5906431e-07 -395.11277 0 11300 -395.11277 -395.11277 1.3580679e-07 2.0084371e-07 2.7154291e-07 -6.4966239e-08 -395.11277 0 11400 -395.11277 -395.11277 -1.4160754e-08 -1.8517172e-08 -1.013613e-08 -1.3828961e-08 -395.11277 0 11500 -395.11277 -395.11277 3.7624809e-11 1.1999357e-10 5.5893583e-10 -5.6605497e-10 -395.11277 0 11523 -395.11277 -395.11277 -1.458119e-09 -1.523199e-09 -1.0974367e-10 -2.7414143e-09 -395.11277 0 Loop time of 0.655949 on 1 procs for 613 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 = -395.11277262 -395.112772652 -395.112772652 Force two-norm initial, final = 0.00301784 4.02483e-12 Force max component initial, final = 0.00263521 3.29343e-12 Final line search alpha, max atom move = 1 3.29343e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58253 | 0.58253 | 0.58253 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018265 | 0.018265 | 0.018265 | 0.0 | 2.78 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.09 Other | | 0.05443 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11523 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11523 -395.11278 -395.11278 -1.0528747 -1.1323637 -2.2306894 0.20442915 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11523 -395.11278 -395.11278 -1.0528747 -1.1323637 -2.2306894 0.20442915 -395.11278 0 11600 -395.11278 -395.11278 -0.0019407441 0.0032252611 -0.0042466925 -0.0048008009 -395.11278 0 11700 -395.11278 -395.11278 -3.2199866e-05 -8.205196e-05 -5.2799198e-05 3.8251561e-05 -395.11278 0 11800 -395.11278 -395.11278 7.6294026e-07 7.1432698e-07 -1.7706896e-08 1.5922007e-06 -395.11278 0 11900 -395.11278 -395.11278 -6.3890984e-10 9.4020833e-09 -5.3725844e-09 -5.9462284e-09 -395.11278 0 12000 -395.11278 -395.11278 3.7034319e-08 2.4883238e-08 5.3118112e-08 3.3101607e-08 -395.11278 0 12049 -395.11278 -395.11278 -8.2946395e-10 8.1556104e-09 -4.428867e-09 -6.2151353e-09 -395.11278 0 Loop time of 0.556199 on 1 procs for 526 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 = -395.112777655 -395.112777688 -395.112777688 Force two-norm initial, final = 0.00306332 1.35267e-11 Force max component initial, final = 0.00267987 9.79784e-12 Final line search alpha, max atom move = 1 9.79784e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49439 | 0.49439 | 0.49439 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014972 | 0.014972 | 0.014972 | 0.0 | 2.69 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04623 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -395.11277 -395.11277 0.52986912 0.56765016 1.1198329 -0.097875728 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12049 -395.11277 -395.11277 0.52986912 0.56765016 1.1198329 -0.097875728 -395.11277 0 12100 -395.11277 -395.11277 0.0030852164 0.0020052111 0.0050190549 0.0022313833 -395.11277 0 12200 -395.11277 -395.11277 -4.7361151e-05 -3.9404507e-05 -3.675443e-05 -6.5924515e-05 -395.11277 0 12300 -395.11277 -395.11277 1.1595393e-08 5.3442957e-10 -6.8351414e-09 4.1086891e-08 -395.11277 0 12400 -395.11277 -395.11277 3.7961781e-09 4.1221748e-09 3.4173106e-09 3.8490489e-09 -395.11277 0 12405 -395.11277 -395.11277 -2.5500059e-09 -2.2096642e-09 -2.8726339e-09 -2.5677195e-09 -395.11277 0 Loop time of 0.369927 on 1 procs for 356 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112774211 -395.11277422 -395.11277422 Force two-norm initial, final = 0.00153696 6.55033e-12 Force max component initial, final = 0.00134532 3.45107e-12 Final line search alpha, max atom move = 1 3.45107e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32843 | 0.32843 | 0.32843 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098293 | 0.0098293 | 0.0098293 | 0.0 | 2.66 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.09 Other | | 0.03125 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12405 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12405 -395.11277 -395.11277 0.52256355 0.5637523 1.1105508 -0.10661246 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12405 -395.11277 -395.11277 0.52256355 0.5637523 1.1105508 -0.10661246 -395.11277 0 12500 -395.11277 -395.11277 -0.00017594557 8.0115377e-05 -2.304228e-05 -0.00058490982 -395.11277 0 12600 -395.11277 -395.11277 -1.0863108e-05 -1.0249132e-05 -1.4718566e-05 -7.6216258e-06 -395.11277 0 12700 -395.11277 -395.11277 4.1944916e-07 2.2505636e-07 -3.2131208e-07 1.3546032e-06 -395.11277 0 12790 -395.11277 -395.11277 -8.5983209e-09 3.2252295e-08 -2.0122643e-08 -3.7924615e-08 -395.11277 0 Loop time of 0.418874 on 1 procs for 385 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112772643 -395.112772652 -395.112772652 Force two-norm initial, final = 0.00152551 6.79522e-11 Force max component initial, final = 0.00133417 4.55613e-11 Final line search alpha, max atom move = 1 4.55613e-11 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37156 | 0.37156 | 0.37156 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 2.67 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.03567 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12790 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12790 -395.11277 -395.11277 0.51526755 0.55987652 1.1012604 -0.11533432 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12790 -395.11277 -395.11277 0.51526755 0.55987652 1.1012604 -0.11533432 -395.11277 0 12800 -395.11277 -395.11277 0.003277233 0.0095690052 -0.0022796413 0.002542335 -395.11277 0 12900 -395.11277 -395.11277 4.7485325e-05 0.00033512465 0.0003530713 -0.00054573997 -395.11277 0 13000 -395.11277 -395.11277 -2.8136277e-06 -1.572906e-06 -3.7312773e-06 -3.1366997e-06 -395.11277 0 13100 -395.11277 -395.11277 -1.8136536e-07 -1.2134518e-07 -2.0263246e-07 -2.2011843e-07 -395.11277 0 13134 -395.11277 -395.11277 2.0563251e-09 2.3850699e-09 2.5708231e-09 1.2130823e-09 -395.11277 0 Loop time of 0.361995 on 1 procs for 344 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 = -395.112772979 -395.112772987 -395.112772987 Force two-norm initial, final = 0.00151415 1.17573e-11 Force max component initial, final = 0.00132301 3.08849e-12 Final line search alpha, max atom move = 1 3.08849e-12 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32155 | 0.32155 | 0.32155 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 2.67 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.09 Other | | 0.03037 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13134 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13134 -395.11277 -395.11277 -0.25677598 -0.27957138 -0.549505 0.058748447 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13134 -395.11277 -395.11277 -0.25677598 -0.27957138 -0.549505 0.058748447 -395.11277 0 13200 -395.11277 -395.11277 2.9235019e-05 0.00020239357 -0.00035829899 0.00024361047 -395.11277 0 13300 -395.11277 -395.11277 1.9223086e-05 2.0841359e-05 2.0531043e-05 1.6296857e-05 -395.11277 0 13400 -395.11277 -395.11277 1.6845712e-09 3.0561532e-08 -4.4967095e-09 -2.1011109e-08 -395.11277 0 13500 -395.11277 -395.11277 5.6360619e-10 2.2594652e-09 1.119907e-09 -1.6885536e-09 -395.11277 0 13585 -395.11277 -395.11277 -7.5027136e-10 -7.3244221e-10 -1.4242928e-09 -9.4079027e-11 -395.11277 0 Loop time of 0.487881 on 1 procs for 451 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112772579 -395.112772581 -395.112772581 Force two-norm initial, final = 0.000755768 2.06468e-12 Force max component initial, final = 0.000660156 1.71109e-12 Final line search alpha, max atom move = 1 1.71109e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43308 | 0.43308 | 0.43308 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.78 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.08 Other | | 0.04074 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13585 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13585 -395.11277 -395.11277 -0.25859938 -0.28053873 -0.55182972 0.056570325 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13585 -395.11277 -395.11277 -0.25859938 -0.28053873 -0.55182972 0.056570325 -395.11277 0 13600 -395.11277 -395.11277 0.0011162207 0.0017238892 0.0016457145 -2.0941456e-05 -395.11277 0 13700 -395.11277 -395.11277 9.3024074e-05 0.0001299159 0.00024562734 -9.6471014e-05 -395.11277 0 13800 -395.11277 -395.11277 -3.9528376e-07 -1.1248027e-07 4.4011097e-07 -1.513482e-06 -395.11277 0 13900 -395.11277 -395.11277 6.1652184e-09 5.2810378e-09 5.0729465e-09 8.1416711e-09 -395.11277 0 14000 -395.11277 -395.11277 7.1191421e-10 1.537516e-09 4.4732746e-10 1.5089917e-10 -395.11277 0 Loop time of 0.443741 on 1 procs for 415 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 = -395.11277265 -395.112772652 -395.112772652 Force two-norm initial, final = 0.000758598 2.29937e-12 Force max component initial, final = 0.000662948 1.84712e-12 Final line search alpha, max atom move = 1 1.84712e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011743 | 0.011743 | 0.011743 | 0.0 | 2.65 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.09 Other | | 0.03725 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14000 -395.11277 -395.11277 0.12951419 0.14036122 0.27619588 -0.028014539 -395.11277 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14000 -395.11277 -395.11277 0.12951419 0.14036122 0.27619588 -0.028014539 -395.11277 0 14100 -395.11277 -395.11277 1.7147309e-07 -8.4579535e-07 1.5393491e-06 -1.7913442e-07 -395.11277 0 14200 -395.11277 -395.11277 -4.9996101e-09 -2.6466566e-08 -4.2304883e-08 5.3772619e-08 -395.11277 0 14286 -395.11277 -395.11277 1.7521043e-09 1.6710846e-09 4.3835027e-09 -7.9827436e-10 -395.11277 0 Loop time of 0.298106 on 1 procs for 286 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 = -395.112772556 -395.112772557 -395.112772557 Force two-norm initial, final = 0.000379627 6.51804e-12 Force max component initial, final = 0.000331812 5.26618e-12 Final line search alpha, max atom move = 1 5.26618e-12 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26466 | 0.26466 | 0.26466 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078862 | 0.0078862 | 0.0078862 | 0.0 | 2.65 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.09 Other | | 0.02523 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14286 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14286 -395.11277 -395.11277 0.12905814 0.14011887 0.27561521 -0.028559648 -395.11277 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14286 -395.11277 -395.11277 0.12905814 0.14011887 0.27561521 -0.028559648 -395.11277 0 14293 -395.11277 -395.11277 -0.01132265 0.0030347763 0.0062960879 -0.043298815 -395.11277 0 Loop time of 0.00713706 on 1 procs for 7 steps with 116 atoms 112.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112772581 -395.112772581 -395.112772581 Force two-norm initial, final = 0.000378919 5.52814e-05 Force max component initial, final = 0.000331114 5.20176e-05 Final line search alpha, max atom move = 1 5.20176e-05 Iterations, force evaluations = 7 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.006408 | 0.006408 | 0.006408 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 2.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.11 Other | | 0.000535 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14293 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14293 -395.11277 -395.11277 -0.075798021 -0.067000405 -0.13144073 -0.028952928 -395.11277 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14293 -395.11277 -395.11277 -0.075798021 -0.067000405 -0.13144073 -0.028952928 -395.11277 0 14300 -395.11277 -395.11277 -0.012446544 6.4076738e-05 -0.0064046147 -0.030999094 -395.11277 0 14400 -395.11277 -395.11277 -8.6855577e-08 2.1953694e-07 -8.6496885e-07 3.8486517e-07 -395.11277 0 14500 -395.11277 -395.11277 -3.5714077e-09 -4.7716517e-09 -3.8413459e-09 -2.1012254e-09 -395.11277 0 14600 -395.11277 -395.11277 -2.340154e-09 -7.7643983e-10 -2.0625299e-09 -4.1814924e-09 -395.11277 0 14653 -395.11277 -395.11277 -1.0417128e-09 -3.1370925e-09 4.4915871e-09 -4.4796329e-09 -395.11277 0 Loop time of 0.395283 on 1 procs for 360 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 = -395.112772554 -395.112772554 -395.112772554 Force two-norm initial, final = 0.000184315 8.58942e-12 Force max component initial, final = 0.000157908 5.39603e-12 Final line search alpha, max atom move = 1 5.39603e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34967 | 0.34967 | 0.34967 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010479 | 0.010479 | 0.010479 | 0.0 | 2.65 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.09 Other | | 0.03469 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14653 -395.11277 -395.11277 -0.064589451 -0.070097046 -0.13788251 0.014211197 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14653 -395.11277 -395.11277 -0.064589451 -0.070097046 -0.13788251 0.014211197 -395.11277 0 14700 -395.11277 -395.11277 0.0037041649 0.0039161037 0.0036498887 0.0035465023 -395.11277 0 14800 -395.11277 -395.11277 -2.0049858e-08 2.1547391e-09 2.2907215e-08 -8.5211526e-08 -395.11277 0 14900 -395.11277 -395.11277 1.3910351e-09 4.1766824e-09 2.1818283e-09 -2.1854055e-09 -395.11277 0 14933 -395.11277 -395.11277 -5.0800367e-09 -6.2284263e-09 -4.2579653e-09 -4.7537185e-09 -395.11277 0 Loop time of 0.29851 on 1 procs for 280 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 = -395.112772557 -395.112772557 -395.112772557 Force two-norm initial, final = 0.000189554 1.14836e-11 Force max component initial, final = 0.000165647 7.48261e-12 Final line search alpha, max atom move = 1 7.48261e-12 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26505 | 0.26505 | 0.26505 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079653 | 0.0079653 | 0.0079653 | 0.0 | 2.67 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.09 Other | | 0.02515 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24020 ave 24020 max 24020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24020 Ave neighs/atom = 207.069 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 0 0) to (4.95442 2.86044 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6059 5.72088 7.00661 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, 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 -394.8678 -394.8678 1402.1096 45.12744 45.12744 4116.0738 -394.8678 0 100 -395.20885 -395.20885 -118.05703 9.6980694 9.4608352 -373.33001 -395.20885 0 200 -395.21741 -395.21741 60.876192 69.979476 88.630105 24.018995 -395.21741 0 300 -395.2193 -395.2193 -31.732548 -10.150666 -46.698155 -38.348823 -395.2193 0 400 -395.21954 -395.21954 7.8460923 2.4553235 11.113939 9.9690145 -395.21954 0 500 -395.21974 -395.21974 -2.0964457 -3.2092416 -5.5395132 2.4594178 -395.21974 0 600 -395.21974 -395.21974 0.0031140221 0.0029920435 0.0020816367 0.0042683861 -395.21974 0 700 -395.33242 -395.33242 -96.002124 -1275.1931 -407.64459 1394.8314 -395.33242 0 800 -395.5175 -395.5175 16.008814 272.56748 -164.92487 -59.616175 -395.5175 0 900 -395.55641 -395.55641 319.77613 528.51606 -136.45025 567.26259 -395.55641 0 1000 -395.57437 -395.57437 39.592734 34.077144 68.256985 16.444072 -395.57437 0 1100 -395.59644 -395.59644 -10.16797 120.14726 15.71109 -166.36226 -395.59644 0 1200 -395.60194 -395.60194 -571.58818 -984.59671 -297.00826 -433.15956 -395.60194 0 1300 -395.61199 -395.61199 -12.54876 -5.0751865 -19.694315 -12.876778 -395.61199 0 1400 -395.6126 -395.6126 -85.831289 -57.947867 -91.41868 -108.12732 -395.6126 0 1500 -395.61276 -395.61276 -0.75030274 15.281818 -19.618275 2.0855489 -395.61276 0 1600 -395.61287 -395.61287 -3.9116408 -6.8938949 -6.1643777 1.3233503 -395.61287 0 1700 -395.61291 -395.61291 -0.67275224 -0.86932984 -1.0016845 -0.14724239 -395.61291 0 1800 -395.61295 -395.61295 -0.21896393 -3.9736546 3.2954877 0.021275117 -395.61295 0 1900 -395.61301 -395.61301 0.64027993 3.7628537 1.2451263 -3.0871402 -395.61301 0 2000 -395.61301 -395.61301 -0.045025196 0.026286065 -0.081166243 -0.08019541 -395.61301 0 2100 -395.61301 -395.61301 -0.012558677 -0.031372547 -0.00034376848 -0.0059597157 -395.61301 0 2200 -395.61301 -395.61301 0.0023581993 0.0023941772 0.0038778283 0.00080259232 -395.61301 0 2300 -395.61301 -395.61301 -0.00013937354 3.5842455e-05 -1.2070104e-05 -0.00044189296 -395.61301 0 2400 -395.61301 -395.61301 -0.00014749756 -0.00018173371 -0.00022528872 -3.5470246e-05 -395.61301 0 2500 -395.61301 -395.61301 -0.0003373254 -0.00032717732 -0.00040918291 -0.00027561597 -395.61301 0 2600 -395.61301 -395.61301 -3.1310308e-08 -5.9690886e-06 -7.4191799e-06 1.3294338e-05 -395.61301 0 2700 -395.61301 -395.61301 1.5611029e-07 2.8433075e-07 3.3420921e-09 1.8065803e-07 -395.61301 0 2800 -395.61301 -395.61301 -7.2762566e-09 2.0538293e-08 -1.1230126e-08 -3.1136937e-08 -395.61301 0 2900 -395.61301 -395.61301 1.2870489e-09 4.795897e-09 7.8438193e-10 -1.7191322e-09 -395.61301 0 3000 -395.61301 -395.61301 1.0059385e-09 3.4804329e-10 3.0772645e-09 -4.0749217e-10 -395.61301 0 3062 -395.61301 -395.61301 1.7104992e-09 2.7182843e-09 2.1983352e-09 2.1487825e-10 -395.61301 0 Loop time of 4.02773 on 1 procs for 3062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867796377 -395.613009521 -395.613009521 Force two-norm initial, final = 5.35777 4.2919e-12 Force max component initial, final = 4.93189 3.25489e-12 Final line search alpha, max atom move = 1 3.25489e-12 Iterations, force evaluations = 3062 6117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0232 | 3.0232 | 3.0232 | 0.0 | 75.06 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 13.94 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 3.40 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3055 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24091 ave 24091 max 24091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24091 Ave neighs/atom = 207.681 Neighbor list builds = 1070 Dangerous builds = 698 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 : 3062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3062 -395.49628 -395.49628 47.616217 -611.2528 389.56913 364.53232 -395.49628 0 3100 -395.49909 -395.49909 -8.6034766 -4.4088674 -7.5305003 -13.871062 -395.49909 0 3200 -395.49959 -395.49959 -41.575318 -52.11585 -34.238839 -38.371264 -395.49959 0 3300 -395.49966 -395.49966 8.2599949 8.5448921 8.482515 7.7525775 -395.49966 0 3400 -395.4997 -395.4997 -0.26540657 2.9904782 -3.5533 -0.23339788 -395.4997 0 3500 -395.49973 -395.49973 -2.819696 -3.2451142 -2.1470143 -3.0669595 -395.49973 0 3600 -395.49973 -395.49973 -0.26535985 -0.14230575 -0.18703918 -0.46673463 -395.49973 0 3700 -395.49973 -395.49973 -1.2208253 -1.2023668 -0.94685496 -1.5132543 -395.49973 0 3800 -395.49973 -395.49973 -0.071406494 -0.73885326 -0.14221916 0.66685294 -395.49973 0 3900 -395.49973 -395.49973 0.13043725 -0.03107581 0.16106245 0.2613251 -395.49973 0 4000 -395.49973 -395.49973 0.11842263 0.28261555 0.17796289 -0.10531055 -395.49973 0 4100 -395.49973 -395.49973 0.11447709 0.063637499 0.16447411 0.11531967 -395.49973 0 4200 -395.49973 -395.49973 0.011156681 -0.011660534 0.0042704794 0.040860097 -395.49973 0 4300 -395.49973 -395.49973 0.0095506478 0.011104462 0.013170756 0.0043767261 -395.49973 0 4400 -395.49973 -395.49973 0.00084748044 -0.00021475399 0.0061724225 -0.0034152272 -395.49973 0 4500 -395.49973 -395.49973 0.0013346281 0.001855685 0.0010662639 0.0010819355 -395.49973 0 4600 -395.49973 -395.49973 -1.0991919e-06 -9.7793071e-06 8.687379e-06 -2.2056475e-06 -395.49973 0 4700 -395.49973 -395.49973 -4.4618872e-06 -6.3789217e-06 -5.2137233e-06 -1.7930167e-06 -395.49973 0 4800 -395.49973 -395.49973 -6.7765052e-08 -1.7568717e-07 -1.8819137e-07 1.6058339e-07 -395.49973 0 4900 -395.49973 -395.49973 2.2202417e-08 -5.1658256e-08 9.3888587e-09 1.0887665e-07 -395.49973 0 5000 -395.49973 -395.49973 3.6770018e-09 7.4691664e-09 9.2035891e-11 3.4698031e-09 -395.49973 0 5100 -395.49973 -395.49973 8.2379653e-09 9.8861336e-09 7.3687074e-09 7.4590549e-09 -395.49973 0 5200 -395.49973 -395.49973 8.1411258e-10 -3.2350802e-09 1.8023646e-10 5.4971815e-09 -395.49973 0 5300 -395.49973 -395.49973 9.5428666e-09 5.0536062e-09 9.7484525e-09 1.3826541e-08 -395.49973 0 5400 -395.49973 -395.49973 -3.7020762e-09 -4.8171054e-09 -7.3599102e-10 -5.5531321e-09 -395.49973 0 5448 -395.49973 -395.49973 -8.4717411e-10 1.2391911e-09 -1.6011249e-09 -2.1795886e-09 -395.49973 0 Loop time of 2.73452 on 1 procs for 2386 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496279519 -395.499729899 -395.499729899 Force two-norm initial, final = 0.976185 3.87561e-12 Force max component initial, final = 0.732689 2.61141e-12 Final line search alpha, max atom move = 1 2.61141e-12 Iterations, force evaluations = 2386 4772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.348 | 2.348 | 2.348 | 0.0 | 85.87 Neigh | 0.061985 | 0.061985 | 0.061985 | 0.0 | 2.27 Comm | 0.078023 | 0.078023 | 0.078023 | 0.0 | 2.85 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2459 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24000 ave 24000 max 24000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24000 Ave neighs/atom = 206.897 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5448 -395.27239 -395.27239 130.62909 -174.67409 -170.84357 737.40491 -395.27239 0 5500 -395.27597 -395.27597 -23.16726 -53.300302 0.88626885 -17.087747 -395.27597 0 5600 -395.27626 -395.27626 0.86829866 2.717388 -6.0605771 5.9480851 -395.27626 0 5700 -395.27628 -395.27628 -1.6379772 -0.76944912 -3.0258683 -1.118614 -395.27628 0 5800 -395.27628 -395.27628 -0.15399005 -0.39830079 -0.48392488 0.42025552 -395.27628 0 5900 -395.27629 -395.27629 0.0013092397 0.014090347 -0.020353162 0.010190534 -395.27629 0 6000 -395.27629 -395.27629 -0.0002826711 -0.0004044648 0.0010396817 -0.0014832302 -395.27629 0 6100 -395.27629 -395.27629 0.0005811591 0.00050810864 0.00075542014 0.00047994854 -395.27629 0 6200 -395.27629 -395.27629 -1.223131e-06 -2.6657323e-06 -3.0844908e-06 2.0808303e-06 -395.27629 0 6300 -395.27629 -395.27629 -4.3740835e-09 -2.4342093e-09 -6.9827666e-09 -3.7052746e-09 -395.27629 0 6400 -395.27629 -395.27629 -3.8534667e-09 -5.0643303e-10 -5.3477649e-09 -5.7062021e-09 -395.27629 0 6403 -395.27629 -395.27629 2.8657263e-09 2.7738902e-09 5.5002408e-09 3.2304803e-10 -395.27629 0 Loop time of 1.13241 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272387365 -395.276285271 -395.276285271 Force two-norm initial, final = 0.936056 9.77356e-12 Force max component initial, final = 0.883978 6.59813e-12 Final line search alpha, max atom move = 1 6.59813e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96496 | 0.96496 | 0.96496 | 0.0 | 85.21 Neigh | 0.043062 | 0.043062 | 0.043062 | 0.0 | 3.80 Comm | 0.032229 | 0.032229 | 0.032229 | 0.0 | 2.85 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.09 Other | | 0.09099 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4724 ave 4724 max 4724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24170 ave 24170 max 24170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24170 Ave neighs/atom = 208.362 Neighbor list builds = 79 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 : 6403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6403 -394.97878 -394.97878 1244.7646 549.75041 1484.9276 1699.6159 -394.97878 0 6500 -395.01427 -395.01427 19.448991 -9.0308474 82.217984 -14.840162 -395.01427 0 6600 -395.01456 -395.01456 -0.94465401 0.62840443 2.9647402 -6.4271066 -395.01456 0 6700 -395.01456 -395.01456 0.053440446 0.59739536 -0.057725735 -0.37934829 -395.01456 0 6800 -395.01456 -395.01456 0.016567641 0.04053638 -0.0042938603 0.013460402 -395.01456 0 6900 -395.01456 -395.01456 0.00012851584 0.00030865101 -4.5966247e-05 0.00012286275 -395.01456 0 7000 -395.01456 -395.01456 -1.9399971e-06 -4.2322907e-06 4.2037757e-07 -2.0080781e-06 -395.01456 0 7100 -395.01456 -395.01456 2.4185362e-08 2.2836425e-08 2.0865035e-08 2.8854625e-08 -395.01456 0 7200 -395.01456 -395.01456 2.9644836e-09 3.4954289e-09 4.8676812e-09 5.3034063e-10 -395.01456 0 7273 -395.01456 -395.01456 1.3632224e-09 8.4269876e-10 2.3768675e-10 3.0092818e-09 -395.01456 0 Loop time of 1.05207 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 = -394.978775438 -395.014564876 -395.014564876 Force two-norm initial, final = 2.83103 3.93804e-12 Force max component initial, final = 2.03806 3.61202e-12 Final line search alpha, max atom move = 1 3.61202e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86227 | 0.86227 | 0.86227 | 0.0 | 81.96 Neigh | 0.076547 | 0.076547 | 0.076547 | 0.0 | 7.28 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 2.96 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.08 Other | | 0.08103 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23905 ave 23905 max 23905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23905 Ave neighs/atom = 206.078 Neighbor list builds = 139 Dangerous builds = 86 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7273 -395.01436 -395.01436 0.35968676 -0.082248793 0.88191066 0.27939841 -395.01436 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7273 -395.01436 -395.01436 0.35968676 -0.082248793 0.88191066 0.27939841 -395.01436 0 7300 -395.01436 -395.01436 0.22523142 -0.12098862 0.47513066 0.32155222 -395.01436 0 7400 -395.01436 -395.01436 0.0016131714 -0.0016874814 0.0030658113 0.0034611844 -395.01436 0 7500 -395.01436 -395.01436 0.00037775506 0.00084918744 -0.00013716622 0.00042124395 -395.01436 0 7600 -395.01436 -395.01436 9.1157221e-05 0.00020968129 -4.1153774e-05 0.00010494415 -395.01436 0 7700 -395.01436 -395.01436 1.1755941e-07 1.225096e-07 1.156652e-07 1.1450344e-07 -395.01436 0 7800 -395.01436 -395.01436 8.7482348e-09 8.37506e-09 7.9718563e-09 9.8977879e-09 -395.01436 0 7850 -395.01436 -395.01436 -2.9447636e-09 -3.5878831e-09 -3.1224625e-09 -2.1239451e-09 -395.01436 0 Loop time of 0.643343 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014356177 -395.01435638 -395.01435638 Force two-norm initial, final = 0.00167642 7.69131e-12 Force max component initial, final = 0.00105964 4.31094e-12 Final line search alpha, max atom move = 1 4.31094e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01699 | 0.01699 | 0.01699 | 0.0 | 2.64 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05407 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7850 -395.01428 -395.01428 -0.057565225 -0.24022657 0.26668558 -0.19915468 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7850 -395.01428 -395.01428 -0.057565225 -0.24022657 0.26668558 -0.19915468 -395.01428 0 7900 -395.01428 -395.01428 0.3027198 0.46466665 0.36410648 0.079386264 -395.01428 0 8000 -395.01428 -395.01428 0.076485427 0.037340577 0.070237655 0.12187805 -395.01428 0 8100 -395.01428 -395.01428 0.0032944048 0.005175696 0.0042458061 0.00046171226 -395.01428 0 8200 -395.01428 -395.01428 9.7757824e-05 3.1343218e-05 0.00010727081 0.00015465945 -395.01428 0 8300 -395.01428 -395.01428 2.9430055e-08 -3.4948773e-07 5.5015436e-07 -1.1237647e-07 -395.01428 0 8400 -395.01428 -395.01428 -5.3447637e-09 1.62665e-09 -8.6341337e-09 -9.0268074e-09 -395.01428 0 8417 -395.01428 -395.01428 -3.7574806e-09 4.1303462e-09 -1.8827532e-08 3.4247438e-09 -395.01428 0 Loop time of 0.654047 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276493 -395.014276689 -395.014276689 Force two-norm initial, final = 0.0013261 2.37051e-11 Force max component initial, final = 0.000492927 2.26218e-11 Final line search alpha, max atom move = 1 2.26218e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57978 | 0.57978 | 0.57978 | 0.0 | 88.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 2.70 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.10 Other | | 0.05588 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8417 -395.01433 -395.01433 -0.47433055 -0.39738459 -0.3487176 -0.67688947 -395.01433 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8417 -395.01433 -395.01433 -0.47433055 -0.39738459 -0.3487176 -0.67688947 -395.01433 0 8500 -395.01433 -395.01433 -0.022503617 -0.044061215 0.029999347 -0.053448983 -395.01433 0 8600 -395.01433 -395.01433 -0.0033232832 -0.004464462 -0.0031272044 -0.0023781831 -395.01433 0 8700 -395.01433 -395.01433 -0.0015614891 -0.0002184334 -0.0041145435 -0.00035149045 -395.01433 0 8800 -395.01433 -395.01433 5.4374505e-05 -0.00014106543 0.00026321515 4.0973797e-05 -395.01433 0 8900 -395.01433 -395.01433 -1.0133929e-08 2.107715e-07 -3.1447201e-07 7.3298723e-08 -395.01433 0 8956 -395.01433 -395.01433 3.0011015e-09 8.48175e-09 -2.3314308e-09 2.8529854e-09 -395.01433 0 Loop time of 0.602942 on 1 procs for 539 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014325697 -395.014325897 -395.014325897 Force two-norm initial, final = 0.00160924 1.32169e-11 Force max component initial, final = 0.000813301 1.0191e-11 Final line search alpha, max atom move = 1 1.0191e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5341 | 0.5341 | 0.5341 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 2.66 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.05213 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -395.01429 -395.01429 0.28670055 0.21499341 0.25059933 0.39450891 -395.01429 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8956 -395.01429 -395.01429 0.28670055 0.21499341 0.25059933 0.39450891 -395.01429 0 9000 -395.01429 -395.01429 -0.13665037 -0.12045777 -0.13841939 -0.15107396 -395.01429 0 9100 -395.01429 -395.01429 -0.0015351666 -0.00032960575 -0.0020478707 -0.0022280235 -395.01429 0 9200 -395.01429 -395.01429 6.9686137e-06 -8.4261449e-05 0.00024871299 -0.0001435457 -395.01429 0 9300 -395.01429 -395.01429 7.9768581e-06 0.00011795574 -2.8499926e-05 -6.5525236e-05 -395.01429 0 9400 -395.01429 -395.01429 1.9323976e-08 7.8841421e-08 -3.4824554e-09 -1.7387038e-08 -395.01429 0 9500 -395.01429 -395.01429 2.3310784e-09 1.011554e-08 7.080867e-09 -1.0203171e-08 -395.01429 0 9600 -395.01429 -395.01429 5.0609078e-10 -7.3410749e-10 -2.2414392e-10 2.4765237e-09 -395.01429 0 9700 -395.01429 -395.01429 1.1795685e-09 1.4649109e-10 3.8704071e-10 3.0051736e-09 -395.01429 0 9757 -395.01429 -395.01429 7.7407012e-10 1.4492313e-09 1.6076959e-10 7.1220952e-10 -395.01429 0 Loop time of 0.935688 on 1 procs for 801 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014285131 -395.014285181 -395.014285181 Force two-norm initial, final = 0.000875113 2.03615e-12 Force max component initial, final = 0.000474012 1.74129e-12 Final line search alpha, max atom move = 1 1.74129e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83027 | 0.83027 | 0.83027 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 2.64 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.07962 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9757 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9757 -395.01428 -395.01428 0.18257917 0.17578819 0.096769516 0.2751798 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9757 -395.01428 -395.01428 0.18257917 0.17578819 0.096769516 0.2751798 -395.01428 0 9800 -395.01428 -395.01428 0.0037879783 0.0026579581 -0.0026379404 0.011343917 -395.01428 0 9900 -395.01428 -395.01428 -2.8935224e-05 0.00023616988 9.623915e-05 -0.0004192147 -395.01428 0 10000 -395.01428 -395.01428 2.5407075e-06 -6.3435214e-05 3.8755322e-05 3.2302015e-05 -395.01428 0 10100 -395.01428 -395.01428 4.1739749e-08 3.8149549e-06 9.3110189e-07 -4.6208376e-06 -395.01428 0 10200 -395.01428 -395.01428 -8.7386963e-09 -9.6538406e-09 -3.6045954e-09 -1.2957653e-08 -395.01428 0 10216 -395.01428 -395.01428 -8.9474241e-10 -3.9315176e-09 -1.686227e-10 1.415913e-09 -395.01428 0 Loop time of 0.527112 on 1 procs for 459 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 = -395.01427664 -395.014276689 -395.014276689 Force two-norm initial, final = 0.000739222 6.13549e-12 Force max component initial, final = 0.000330636 4.72382e-12 Final line search alpha, max atom move = 1 4.72382e-12 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46751 | 0.46751 | 0.46751 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014036 | 0.014036 | 0.014036 | 0.0 | 2.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.04496 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10216 -395.0143 -395.0143 0.078406104 0.13652736 -0.057082403 0.15577336 -395.0143 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10216 -395.0143 -395.0143 0.078406104 0.13652736 -0.057082403 0.15577336 -395.0143 0 10300 -395.0143 -395.0143 0.0010456045 0.0011572447 0.0030332458 -0.001053677 -395.0143 0 10387 -395.0143 -395.0143 -3.8857415e-06 -0.00023926932 7.1330237e-05 0.00015628186 -395.0143 0 Loop time of 0.197372 on 1 procs for 171 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 = -395.014300376 -395.014300425 -395.014300425 Force two-norm initial, final = 0.000666778 7.49949e-07 Force max component initial, final = 0.000239022 2.87488e-07 Final line search alpha, max atom move = 1 2.87488e-07 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17534 | 0.17534 | 0.17534 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052154 | 0.0052154 | 0.0052154 | 0.0 | 2.64 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.09 Other | | 0.01661 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10387 -395.01428 -395.01428 -0.026804637 -0.064404737 0.047679582 -0.063688758 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10387 -395.01428 -395.01428 -0.026804637 -0.064404737 0.047679582 -0.063688758 -395.01428 0 10400 -395.01428 -395.01428 -0.042823079 0.12353676 -0.08230317 -0.16970282 -395.01428 0 10500 -395.01428 -395.01428 -0.0082095 0.0085149995 -0.021316385 -0.011827115 -395.01428 0 10600 -395.01428 -395.01428 -2.450355e-05 9.0619556e-05 -0.00031016207 0.00014603187 -395.01428 0 10700 -395.01428 -395.01428 -7.4288745e-06 -1.27366e-05 -2.2524574e-05 1.297455e-05 -395.01428 0 10800 -395.01428 -395.01428 -5.7296454e-07 -2.1827876e-07 -8.4338161e-07 -6.5723324e-07 -395.01428 0 10900 -395.01428 -395.01428 2.0171666e-09 1.7389917e-09 1.2594266e-09 3.0530815e-09 -395.01428 0 10978 -395.01428 -395.01428 2.7561369e-09 4.7234754e-09 9.2539416e-10 2.619541e-09 -395.01428 0 Loop time of 0.679798 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014284517 -395.014284529 -395.014284529 Force two-norm initial, final = 0.000331374 6.90891e-12 Force max component initial, final = 0.00012144 5.67538e-12 Final line search alpha, max atom move = 1 5.67538e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60363 | 0.60363 | 0.60363 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 2.64 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.09 Other | | 0.05752 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10978 -395.01428 -395.01428 -0.052854517 -0.073993114 0.0091430703 -0.093713507 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10978 -395.01428 -395.01428 -0.052854517 -0.073993114 0.0091430703 -0.093713507 -395.01428 0 11000 -395.01428 -395.01428 0.00029590205 -0.0010827859 -0.00042785832 0.0023983504 -395.01428 0 11100 -395.01428 -395.01428 0.00033457491 -1.5991725e-06 0.00043510053 0.00057022337 -395.01428 0 11200 -395.01428 -395.01428 1.6508279e-07 3.0306499e-07 3.6174527e-07 -1.695619e-07 -395.01428 0 11215 -395.01428 -395.01428 -1.4340275e-07 1.0049751e-06 -4.7449867e-06 3.3098033e-06 -395.01428 0 Loop time of 0.298155 on 1 procs for 237 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276677 -395.014276689 -395.014276689 Force two-norm initial, final = 0.000339391 7.08939e-09 Force max component initial, final = 0.00011888 5.70123e-09 Final line search alpha, max atom move = 1 5.70123e-09 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26335 | 0.26335 | 0.26335 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081289 | 0.0081289 | 0.0081289 | 0.0 | 2.73 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.09 Other | | 0.02634 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11215 -395.01428 -395.01428 -0.078896792 -0.083806007 -0.029324203 -0.12356017 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11215 -395.01428 -395.01428 -0.078896792 -0.083806007 -0.029324203 -0.12356017 -395.01428 0 11300 -395.01428 -395.01428 0.00082490957 0.0016880999 -0.00063921552 0.0014258444 -395.01428 0 11400 -395.01428 -395.01428 -9.6058828e-06 2.7352694e-05 -0.00013119607 7.5025724e-05 -395.01428 0 11500 -395.01428 -395.01428 -2.3351778e-07 -3.5180824e-07 -4.0041925e-07 5.1674139e-08 -395.01428 0 11600 -395.01428 -395.01428 -2.0109897e-09 -5.7663681e-08 -1.8070677e-08 6.9701389e-08 -395.01428 0 11700 -395.01428 -395.01428 1.7877072e-09 1.8685235e-09 4.0563588e-09 -5.6176074e-10 -395.01428 0 11773 -395.01428 -395.01428 -8.9785131e-10 -1.7834026e-09 4.1476726e-10 -1.3249186e-09 -395.01428 0 Loop time of 0.718777 on 1 procs for 558 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276895 -395.014276907 -395.014276907 Force two-norm initial, final = 0.000357831 2.83395e-12 Force max component initial, final = 0.000148461 2.14281e-12 Final line search alpha, max atom move = 1 2.14281e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64157 | 0.64157 | 0.64157 | 0.0 | 89.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018108 | 0.018108 | 0.018108 | 0.0 | 2.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.08 Other | | 0.05839 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11773 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11773 -395.01428 -395.01428 0.042546839 0.042925705 0.019425834 0.065288978 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11773 -395.01428 -395.01428 0.042546839 0.042925705 0.019425834 0.065288978 -395.01428 0 11800 -395.01428 -395.01428 0.0048870374 0.0045940866 0.0047300783 0.0053369474 -395.01428 0 11900 -395.01428 -395.01428 -0.00016844647 -0.00068287362 -0.00067896167 0.00085649588 -395.01428 0 11928 -395.01428 -395.01428 -2.6265758e-07 8.2212977e-06 -5.2104718e-07 -8.4882233e-06 -395.01428 0 Loop time of 0.181552 on 1 procs for 155 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 = -395.014275788 -395.014275791 -395.014275791 Force two-norm initial, final = 0.000181739 3.27699e-08 Force max component initial, final = 7.84464e-05 1.01988e-08 Final line search alpha, max atom move = 1 1.01988e-08 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16116 | 0.16116 | 0.16116 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048048 | 0.0048048 | 0.0048048 | 0.0 | 2.65 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.09 Other | | 0.01539 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11928 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11928 -395.01428 -395.01428 0.03603641 0.040480716 0.0098099507 0.057818562 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11928 -395.01428 -395.01428 0.03603641 0.040480716 0.0098099507 0.057818562 -395.01428 0 11997 -395.01428 -395.01428 -0.0014358335 -0.0017855402 -0.00092709822 -0.0015948621 -395.01428 0 Loop time of 0.0839901 on 1 procs for 69 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276686 -395.014276689 -395.014276689 Force two-norm initial, final = 0.000175985 3.75194e-06 Force max component initial, final = 6.94705e-05 2.14537e-06 Final line search alpha, max atom move = 1 2.14537e-06 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074667 | 0.074667 | 0.074667 | 0.0 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022099 | 0.0022099 | 0.0022099 | 0.0 | 2.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.10 Other | | 0.00703 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11997 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11997 -395.01428 -395.01428 -0.018679163 -0.021765681 -0.0046401925 -0.029631617 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11997 -395.01428 -395.01428 -0.018679163 -0.021765681 -0.0046401925 -0.029631617 -395.01428 0 12000 -395.01428 -395.01428 0.0048231206 0.088644038 -0.025991224 -0.048183453 -395.01428 0 12100 -395.01428 -395.01428 0.00048272124 0.00050464592 -0.00011880445 0.0010623223 -395.01428 0 12200 -395.01428 -395.01428 3.0227122e-06 -6.1520356e-06 1.7122179e-06 1.3507954e-05 -395.01428 0 12300 -395.01428 -395.01428 3.3715353e-09 1.3381646e-09 4.9886747e-09 3.7877665e-09 -395.01428 0 12400 -395.01428 -395.01428 -1.9070619e-09 7.8130793e-09 -1.5548745e-08 2.0144801e-09 -395.01428 0 12500 -395.01428 -395.01428 -1.5393682e-09 -4.7092122e-10 -2.4439262e-09 -1.7032571e-09 -395.01428 0 12529 -395.01428 -395.01428 -3.7419951e-10 -8.5578206e-10 -4.6084211e-10 1.9402566e-10 -395.01428 0 Loop time of 0.59094 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014275988 -395.014275988 -395.014275988 Force two-norm initial, final = 8.92229e-05 1.45167e-12 Force max component initial, final = 3.56032e-05 1.02824e-12 Final line search alpha, max atom move = 1 1.02824e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5251 | 0.5251 | 0.5251 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015562 | 0.015562 | 0.015562 | 0.0 | 2.63 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.09 Other | | 0.04966 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12529 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12529 -395.01428 -395.01428 -0.018871717 -0.020594556 -0.0061181246 -0.029902471 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12529 -395.01428 -395.01428 -0.018871717 -0.020594556 -0.0061181246 -0.029902471 -395.01428 0 12600 -395.01428 -395.01428 0.00019510224 0.00012750073 0.00020539116 0.00025241482 -395.01428 0 12700 -395.01428 -395.01428 8.9297349e-07 -3.849516e-06 1.3266515e-05 -6.7380782e-06 -395.01428 0 12800 -395.01428 -395.01428 -4.1345594e-09 -2.8735692e-07 9.8191291e-08 1.7676195e-07 -395.01428 0 12900 -395.01428 -395.01428 5.6124722e-09 1.0308254e-09 7.4146054e-09 8.3919857e-09 -395.01428 0 12969 -395.01428 -395.01428 -4.1844464e-10 -6.1365777e-10 -4.5737818e-10 -1.8429798e-10 -395.01428 0 Loop time of 0.494163 on 1 procs for 440 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01427579 -395.014275791 -395.014275791 Force two-norm initial, final = 8.87065e-05 1.61201e-12 Force max component initial, final = 3.59286e-05 7.37326e-13 Final line search alpha, max atom move = 1 7.37326e-13 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43895 | 0.43895 | 0.43895 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 2.66 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.09 Other | | 0.04156 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12969 -395.01428 -395.01428 -0.020498584 -0.021206802 -0.0085214627 -0.031767486 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12969 -395.01428 -395.01428 -0.020498584 -0.021206802 -0.0085214627 -0.031767486 -395.01428 0 13000 -395.01428 -395.01428 0.0014202245 -0.011266862 0.01401423 0.0015133054 -395.01428 0 13100 -395.01428 -395.01428 0.00011629409 0.0001271666 0.00010277467 0.00011894102 -395.01428 0 13200 -395.01428 -395.01428 8.4564144e-07 7.8280609e-07 9.6713406e-07 7.8698416e-07 -395.01428 0 13300 -395.01428 -395.01428 3.1316454e-09 7.2277244e-09 1.367603e-08 -1.1508819e-08 -395.01428 0 13400 -395.01428 -395.01428 1.5529947e-09 9.280506e-10 9.379718e-11 3.6371364e-09 -395.01428 0 13500 -395.01428 -395.01428 3.4521479e-10 6.3010519e-10 4.7401346e-10 -6.8474282e-11 -395.01428 0 13556 -395.01428 -395.01428 -9.6690509e-11 3.3406953e-10 -4.5242626e-10 -1.717148e-10 -395.01428 0 Loop time of 0.68195 on 1 procs for 587 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276096 -395.014276097 -395.014276097 Force two-norm initial, final = 9.01478e-05 8.56292e-13 Force max component initial, final = 3.81695e-05 5.43602e-13 Final line search alpha, max atom move = 1 5.43602e-13 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60458 | 0.60458 | 0.60458 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 2.68 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.09 Other | | 0.05832 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13556 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -395.01428 -395.01428 0.010442881 0.010667315 0.0045584684 0.016102861 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13556 -395.01428 -395.01428 0.010442881 0.010667315 0.0045584684 0.016102861 -395.01428 0 13600 -395.01428 -395.01428 -4.739338e-05 -0.00064679472 0.0014163643 -0.00091174971 -395.01428 0 13700 -395.01428 -395.01428 -9.2742879e-09 -1.4717452e-07 -3.1658259e-07 4.3593425e-07 -395.01428 0 13753 -395.01428 -395.01428 7.0316609e-10 1.3041098e-08 2.5807745e-08 -3.6739345e-08 -395.01428 0 Loop time of 0.229933 on 1 procs for 197 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 = -395.014275881 -395.014275881 -395.014275881 Force two-norm initial, final = 4.52522e-05 1.04695e-10 Force max component initial, final = 1.9348e-05 4.41433e-11 Final line search alpha, max atom move = 1 4.41433e-11 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20422 | 0.20422 | 0.20422 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060928 | 0.0060928 | 0.0060928 | 0.0 | 2.65 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.08 Other | | 0.01937 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13753 -395.01428 -395.01428 0.010036135 0.010513958 0.0039578026 0.015636643 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13753 -395.01428 -395.01428 0.010036135 0.010513958 0.0039578026 0.015636643 -395.01428 0 13800 -395.01428 -395.01428 -0.0001804261 -0.0023075589 -2.1763885e-05 0.0017880445 -395.01428 0 13900 -395.01428 -395.01428 2.9686389e-09 -1.8085605e-07 1.4838444e-07 4.1377528e-08 -395.01428 0 14000 -395.01428 -395.01428 -1.1158898e-09 7.7226165e-10 2.4621722e-10 -4.3661483e-09 -395.01428 0 14094 -395.01428 -395.01428 -1.5564223e-09 -2.1451767e-09 -3.7771744e-09 1.2530843e-09 -395.01428 0 Loop time of 0.410326 on 1 procs for 341 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 = -395.014275791 -395.014275791 -395.014275791 Force two-norm initial, final = 4.48751e-05 6.61509e-12 Force max component initial, final = 1.87878e-05 4.53837e-12 Final line search alpha, max atom move = 1 4.53837e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3636 | 0.3636 | 0.3636 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010978 | 0.010978 | 0.010978 | 0.0 | 2.68 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.09 Other | | 0.0353 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14094 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14094 -395.01428 -395.01428 0.0096296569 0.01036134 0.0033570589 0.015170572 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14094 -395.01428 -395.01428 0.0096296569 0.01036134 0.0033570589 0.015170572 -395.01428 0 14100 -395.01428 -395.01428 0.00030510407 -0.0016846956 0.0025261795 7.3828359e-05 -395.01428 0 14200 -395.01428 -395.01428 2.0841294e-07 5.8882564e-07 -3.7395149e-08 7.3808345e-08 -395.01428 0 14217 -395.01428 -395.01428 1.0308835e-05 7.1119832e-06 1.2684243e-05 1.1130279e-05 -395.01428 0 Loop time of 0.178259 on 1 procs for 123 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014275827 -395.014275827 -395.014275827 Force two-norm initial, final = 4.45152e-05 2.20819e-08 Force max component initial, final = 1.82278e-05 1.52405e-08 Final line search alpha, max atom move = 1 1.52405e-08 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15859 | 0.15859 | 0.15859 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045371 | 0.0045371 | 0.0045371 | 0.0 | 2.55 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.09 Other | | 0.01493 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14217 -395.01428 -395.01428 -0.0047561525 -0.0051576623 -0.001591411 -0.0075193841 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14217 -395.01428 -395.01428 -0.0047561525 -0.0051576623 -0.001591411 -0.0075193841 -395.01428 0 14300 -395.01428 -395.01428 8.7819607e-06 2.782825e-05 -1.4019209e-05 1.2536841e-05 -395.01428 0 14400 -395.01428 -395.01428 -5.0484544e-08 -8.8171332e-08 -3.0152125e-08 -3.3130173e-08 -395.01428 0 14500 -395.01428 -395.01428 -9.2003977e-10 -1.6002346e-10 -4.3539753e-09 1.7538795e-09 -395.01428 0 14571 -395.01428 -395.01428 -1.7591375e-09 6.9660973e-10 -2.8363597e-09 -3.1376625e-09 -395.01428 0 Loop time of 0.444427 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014275793 -395.014275793 -395.014275793 Force two-norm initial, final = 2.22078e-05 5.22271e-12 Force max component initial, final = 9.03474e-06 3.76998e-12 Final line search alpha, max atom move = 1 3.76998e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39237 | 0.39237 | 0.39237 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.73 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.10 Other | | 0.03941 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14571 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.384 | 3.384 | 3.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14571 -395.01428 -395.01428 -0.0048680827 -0.0052029455 -0.0017542589 -0.0076470437 -395.01428 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14571 -395.01428 -395.01428 -0.0048680827 -0.0052029455 -0.0017542589 -0.0076470437 -395.01428 0 14600 -395.01428 -395.01428 0.00012220745 0.00013850207 0.00012536013 0.00010276013 -395.01428 0 14700 -395.01428 -395.01428 1.4094026e-06 -2.7645373e-06 -3.2216155e-06 1.0214361e-05 -395.01428 0 14800 -395.01428 -395.01428 3.4589419e-08 4.6839105e-08 2.4109247e-08 3.2819904e-08 -395.01428 0 14898 -395.01428 -395.01428 -1.0305727e-09 -6.4646845e-10 1.519889e-10 -2.5972386e-09 -395.01428 0 Loop time of 0.401283 on 1 procs for 327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014275791 -395.014275791 -395.014275791 Force two-norm initial, final = 2.23048e-05 3.44636e-12 Force max component initial, final = 9.18812e-06 3.12065e-12 Final line search alpha, max atom move = 1 3.12065e-12 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35509 | 0.35509 | 0.35509 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010832 | 0.010832 | 0.010832 | 0.0 | 2.70 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.09 Other | | 0.03492 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23899 ave 23899 max 23899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23899 Ave neighs/atom = 206.026 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************